BioLiP

PDB

BioLiP

PDB CCD ID:

VYD

Number of entries in BioLiP:

Chemical formula:

C24 H37 Cl N4 O2

InChI:

InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1

InChIKey:

XGYKQWJDBJCEAW-MOPGFXCFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
OpenEye OEToolkits 1.7.6	CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
ACDLabs 12.01	Clc3ccccc3N2C(=O)CN(CC1CNCC(C(=O)NCCC(C)C)C1)C(C2)(C)C
CACTVS 3.370	CC(C)CCNC(=O)[CH]1CNC[CH](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl
CACTVS 3.370	CC(C)CCNC(=O)[C@@H]1CNC[C@@H](C1)CN2CC(=O)N(CC2(C)C)c3ccccc3Cl

Name:

(3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide

ChEMBL:

CHEMBL2204736

ZINC:

ZINC000095563276

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).