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BioLiP Library

PDB CCD ID: 7YB
Number of entries in BioLiP: 1
Chemical formula: C28 H40 N4 O6
InChI: InChI=1S/C28H40N4O6/c33-17-22(16-21-11-14-29-24(21)34)30-25(35)23(15-19-7-3-1-4-8-19)31-26(36)28(12-13-28)32-27(37)38-18-20-9-5-2-6-10-20/h2,5-6,9-10,19,21-23,33H,1,3-4,7-8,11-18H2,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t21-,22-,23-/m0/s1
InChIKey: PNFAFEUIIJFEIL-VABKMULXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC2(CC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC2(CC2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCNC4=O)CO
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)C3(CC3)NC(=O)OCc4ccccc4
ACDLabs 12.01O=C(OCc1ccccc1)NC1(CC1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)C3(CC3)NC(=O)OCc4ccccc4
Name:benzyl (1-{[(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamoyl}cyclopropyl)carbamate
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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