Molecule FYI-1006200

A

Molecule Summary:

ID: FYI-1006200
Names:
InChIKey: RQXNYRVDIAJTRK-BDAKNGLRSA-N
SMILES: N[C@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O

Received at FYIcenter.com on: 2023-12-01

Molecule ID: FYI-1006200 Edit

Molecule Structure InChIKey: RQXNYRVDIAJTRK-BDAKNGLRSA-N

Molecule Structure SMILES String: N[C@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006200
FYIcenter.com

 25 25  0  0  1  0  0  0  0  0999 V2000
   14.3401    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 11  2  0  0  0  0
 24  8  2  0  0  0  0
 25  5  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006200-3D
FYIcenter.com

 45 45  0  0  1  0  0  0  0  0999 V2000
    3.4198   -5.7318    2.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -4.3104    1.6346 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2055   -3.5923    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -3.6172    3.2205 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -4.2401    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957   -5.2439   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729   -2.9702   -0.2378 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   -2.7644   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486   -2.6797   -1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.6394   -1.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3122   -3.8674   -1.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579   -3.9600   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2254   -5.3932   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4441   -6.3378   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846   -5.5402   -1.8430 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2371   -6.8312   -2.1199 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8345   -7.4392   -3.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200   -6.6079   -4.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5242   -5.5899   -5.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3224   -5.1831   -6.2849 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4513   -5.9515   -6.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4180   -6.8219   -5.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7554   -6.6230   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2465   -5.5504   -1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5164   -7.7267   -2.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -6.2064    1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -6.1804    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -3.8235    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -2.5409    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -4.0479    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -4.6740    3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3898   -2.1697    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -1.8137   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -3.5594   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -4.7406   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0743   -3.6381   -0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1927   -3.2905   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2088   -4.7528   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305   -7.5081   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7539   -7.6170   -3.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2932   -8.4288   -3.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5610   -5.1414   -5.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1179   -4.4531   -6.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2526   -5.8324   -6.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0551   -8.5187   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 28  1  1  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  1  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-10, 2570👍, 0💬