BioLiP

PDB

BioLiP

PDB CCD ID:

JJ5

Number of entries in BioLiP:

Chemical formula:

C14 H10 Cl2 N2 O

InChI:

InChI=1S/C14H10Cl2N2O/c15-11-2-1-9(7-12(11)16)8-18-6-4-10-13(18)3-5-17-14(10)19/h1-2,4-7H,3,8H2

InChIKey:

GULZPFKZRPRXPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Cn2ccc3c2CC=NC3=O)Cl)Cl

Name:

1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one

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).