Molecule FYI-1003852

A

Molecule Summary:

ID: FYI-1003852
Names:
InChIKey: PQZUTQBEOFBSLP-KKUMJFAQSA-N
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O

Received at FYIcenter.com on: 2023-08-01

Molecule ID: FYI-1003852 Edit

Molecule Structure InChIKey: PQZUTQBEOFBSLP-KKUMJFAQSA-N

Molecule Structure SMILES String: CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003852
FYIcenter.com

 33 33  0  0  1  0  0  0  0  0999 V2000
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
  5 13  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 16 25  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 28 33  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003852-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
   -0.1904   -3.9488    5.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -3.3863    4.6385 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -1.9259    3.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -1.1712    2.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.9705    1.9296 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3862   -1.0933    1.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.5969    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.8516    2.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3780    0.3290    0.9170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8977   -0.4041   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356   -1.5558   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -2.8573    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   -3.9195    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -3.6786    0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652   -4.6888    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0857   -2.3944    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   -1.3356    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403    0.9057    1.7417 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    1.9395    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591    2.4401    0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828    2.4010    2.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4361    1.4761    2.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7410    3.8195    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754    4.7718    2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    5.3374    3.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8855    4.9165    0.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -2.5578    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.9962   -0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -3.7135    1.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -4.2700    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -5.5750    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -5.8800    2.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -6.3602   -0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -4.7974    6.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -4.2657    4.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -3.1472    6.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -1.2504    4.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -2.2341    3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -0.7163    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.3261    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -2.7825    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857   -0.7669    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.1607    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -0.7791   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4114    0.3046   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -3.0566    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -4.9194    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743   -5.5255    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554   -2.2215    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6244   -0.3376   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.5995    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434    2.3667    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8178    1.4633    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    0.5218    2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    3.9015    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5071    4.1573    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319    4.2637    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -4.1318    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -4.4380   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -3.5468    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -6.0109   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  1  0  0  0
  6  7  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
  9 43  1  6  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  1  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2178👍, 0💬