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BioLiP Library

PDB CCD ID: 7YZ
Number of entries in BioLiP: 1
Chemical formula: C29 H43 Cl N4 O6
InChI: InChI=1S/C29H43ClN4O6/c1-18(2)25(34-29(39)40-17-20-9-6-10-22(30)13-20)28(38)33-24(14-19-7-4-3-5-8-19)27(37)32-23(16-35)15-21-11-12-31-26(21)36/h6,9-10,13,18-19,21,23-25,35H,3-5,7-8,11-12,14-17H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t21-,23-,24-,25-/m0/s1
InChIKey: KPOIPVBFQVQSRG-LFBFJMOVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3cccc(c3)Cl
CACTVS 3.385CC(C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
ACDLabs 12.01CC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385CC(C)[CH](NC(=O)OCc1cccc(Cl)c1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3cccc(c3)Cl
Name:N-{[(3-chlorophenyl)methoxy]carbonyl}-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
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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