Molecule FYI-1005882

Molecule Summary:

ID: FYI-1005882
Names: MICAFUNGIN;
InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N
SMILES: CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O

Received at FYIcenter.com on: 2023-11-18

Molecule ID: FYI-1005882 Edit

Molecule Names: MICAFUNGIN;

Molecule Structure InChIKey: PIEUQSKUWLMALL-YABMTYFHSA-N

Molecule Structure SMILES String: CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O

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FYI-1005882
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 89160  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005882-3D
FYIcenter.com

160166  0  0  1  0  0  0  0  0999 V2000
   -2.1859    7.8007  -10.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    6.8451  -10.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    7.5922   -9.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    6.6522   -9.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068    7.4400   -8.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    6.5604   -8.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    7.1355   -7.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    8.4917   -7.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    8.9646   -7.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3043    8.1008   -7.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9677    6.7410   -7.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    6.2628   -7.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    8.6245   -6.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305    9.8772   -6.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5662    9.6862   -6.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629    8.3636   -6.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5776    7.7205   -6.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4678   13.0052   -5.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6933   12.5894   -5.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8513   11.2106   -5.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8688   10.2825   -5.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5083   14.7954   -4.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9571   13.1267   -3.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7022   14.0163   -2.7782 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.6780   13.9978   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4447   15.2647   -0.9227 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.4905   16.2956   -1.7259 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.5785   17.3710   -1.2698 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3532   18.2910   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2993   18.9314   -0.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3345   18.5392    0.7918 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2302   19.7347    0.3762 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.5562   19.1459   -0.0412 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.5195   17.7456    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0716   17.3111    0.8129 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168   16.2229    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173   15.8653    2.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2328   12.0201   -1.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7006   11.5584    0.7942 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5615   10.1105    0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093    9.2883   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    8.1397   -0.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9637    9.5459   -1.8969 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.8226    8.2598   -2.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7925    8.6685   -3.4020 C   0  0  3  0  0  0  0  0  0  0  0  0
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   18.5569   12.9965   -0.9782 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3664   10.6569    0.3015 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.4156    9.5694    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076   11.3524    1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0039    7.6415   -4.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4471   11.8919    2.1174 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8438   12.8050    3.1834 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7602   12.2145    4.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557   12.2180    3.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788   11.8731    4.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5954   11.4039    5.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8922   11.2652    6.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9713   11.6848    5.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543   11.0967    6.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0949   12.0215    3.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329   13.4703    3.5418 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3345   14.2584    4.7437 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910   13.9526    2.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905   13.1887    2.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9571   13.3299    3.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9809   10.7350    2.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7583   15.7426    0.6885 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6776   15.0241   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   14.4661    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0215   13.2908    0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661   15.3732    1.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1486   16.4665    1.7689 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8452   19.8883    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3770   20.6950    1.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4219   15.4127   -2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6675   15.4103   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936    7.2500  -10.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    8.3361  -11.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    8.5402   -9.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    6.0993  -10.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    6.3078   -9.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    8.3468   -8.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    8.1309  -10.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8850    6.1029   -8.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412    8.1945   -8.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2774    9.2307   -8.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861   10.0293   -7.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6972    6.0173   -6.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    5.2028   -7.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510   10.8036   -7.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5347   12.4713   -6.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2504   14.0671   -5.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7474   10.8086   -4.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0978    9.2205   -5.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9199   12.1587   -3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7309   15.0078   -3.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0206   13.3234   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7362   13.5736   -1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8563   14.9203   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7089   17.3393   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1496   17.5708    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9762   17.2550   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9182   14.6787    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8918   13.9882   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4834   11.7346    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8523    9.6269    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3975    7.9253   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7749    8.9215   -2.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7304   10.5416   -4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6404    7.8898   -5.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2708   12.5412    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0644   10.8481    7.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7381   13.4271    4.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0328   16.5159    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2026   16.0967    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8918   15.0032    1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0792   19.8097    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5222   15.3802    0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

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2023-11-25, 1053👍, 0💬