BioLiP

PDB

BioLiP

PDB CCD ID:

VYF

Number of entries in BioLiP:

Chemical formula:

C27 H43 Cl N4 O2

InChI:

InChI=1S/C27H43ClN4O2/c1-18(2)11-21(12-19(3)4)30-26(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34)/t20-,22+/m0/s1

InChIKey:

VVEBLTKFUFYNOR-RBBKRZOGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
CACTVS 3.370	CC(C)CC(CC(C)C)NC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
ACDLabs 12.01	Clc3ccccc3N2C(=O)CN(C1CNCC(C(=O)NC(CC(C)C)CC(C)C)C1)C(C2)(C)C
CACTVS 3.370	CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
OpenEye OEToolkits 1.7.6	CC(C)CC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl

Name:

(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

ChEMBL:

CHEMBL2220069

ZINC:

ZINC000095563697

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).