BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPD

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl2 N3 O3

InChI:

InChI=1S/C17H15Cl2N3O3/c18-12-3-1-10(7-13(12)19)8-22-9-11(2-6-16(22)24)20-17(25)14-4-5-15(23)21-14/h1-3,6-7,9,14H,4-5,8H2,(H,20,25)(H,21,23)/t14-/m0/s1

InChIKey:

JMWNXVYWXDVAAF-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CN2C=C(C=CC2=O)NC(=O)C3CCC(=O)N3)Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1CN2C=C(C=CC2=O)NC(=O)[C@@H]3CCC(=O)N3)Cl)Cl
CACTVS 3.385	Clc1ccc(CN2C=C(NC(=O)[CH]3CCC(=O)N3)C=CC2=O)cc1Cl
CACTVS 3.385	Clc1ccc(CN2C=C(NC(=O)[C@@H]3CCC(=O)N3)C=CC2=O)cc1Cl

Name:

N-(1-(3,4-dichlorobenzyl)-6-oxo-1,6-dihydropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide;
(2S)-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxidanylidene-pyridin-3-yl]-5-oxidanylidene-pyrrolidine-2-carboxamide

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).