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BioLiP

PDB CCD ID: ZGO
Number of entries in BioLiP: 1
Chemical formula: C33 H54 N6 O6 S
InChI: InChI=1S/C33H54N6O6S/c1-30(2,3)25(37-29(43)38-33(13-10-9-11-14-33)19-46(44,45)31(4,5)6)28(42)39-18-22-23(32(22,7)8)24(39)27(41)36-21(17-34)16-20-12-15-35-26(20)40/h20-25H,9-16,18-19H2,1-8H3,(H,35,40)(H,36,41)(H2,37,38,43)/t20-,21-,22-,23-,24-,25+/m0/s1
InChIKey: BSSSIUKIEUQFQH-QXMOZHRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)C(=O)NC(CC4CCNC4=O)C#N)C
CACTVS 3.385CC(C)(C)[C@H](NC(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C#N)C3(C)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C
CACTVS 3.385CC(C)(C)[CH](NC(=O)NC1(CCCCC1)C[S](=O)(=O)C(C)(C)C)C(=O)N2C[CH]3[CH]([CH]2C(=O)N[CH](C[CH]4CCNC4=O)C#N)C3(C)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C#N)C
Name:(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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