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BioLiP Library

PDB CCD ID: 7YI
Number of entries in BioLiP: 2
Chemical formula: C26 H36 N4 O6
InChI: InChI=1S/C26H36N4O6/c31-14-20(13-19-10-11-27-23(19)32)28-24(33)21(12-16-6-7-16)29-25(34)22(18-8-9-18)30-26(35)36-15-17-4-2-1-3-5-17/h1-5,16,18-22,31H,6-15H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
InChIKey: BSCNPZMWSUCVAP-CMOCDZPBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C4CC4
ACDLabs 12.01O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC(C2CC2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)CO
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N[C@@H](C2CC2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO
CACTVS 3.385OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)[CH](NC(=O)OCc3ccccc3)C4CC4
Name:benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]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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