BioLiP

PDB

BioLiP

PDB CCD ID:

KXA

Number of entries in BioLiP:

Chemical formula:

C22 H19 Cl2 N3 O2

InChI:

InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3

InChIKey:

YFKUZVBMNGNFRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	Cc1c(c(c2c(n1)C(=O)N(C2)c3ccccc3OC)c4ccc(cc4Cl)Cl)CN
CACTVS 3.370	COc1ccccc1N2Cc3c(nc(C)c(CN)c3c4ccc(Cl)cc4Cl)C2=O
ACDLabs 12.01	Clc4ccc(c2c(c(nc3C(=O)N(c1ccccc1OC)Cc23)C)CN)c(Cl)c4

Name:

3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one

ChEMBL:

CHEMBL1909991

ZINC:

ZINC000034804215

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).