BioLiP

PDB

BioLiP

PDB CCD ID:

KXB

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl2 N3 O2

InChI:

InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-15(12)20)14-9-23(5-6-25-2)18(24)17(14)22-10/h3-4,7H,5-6,8-9,21H2,1-2H3

InChIKey:

CLNAIMPDNPYUGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CCOC)C)CN)c(Cl)c3
OpenEye OEToolkits 1.7.2	Cc1c(c(c2c(n1)C(=O)N(C2)CCOC)c3ccc(cc3Cl)Cl)CN
CACTVS 3.370	COCCN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O

Name:

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

ChEMBL:

CHEMBL1910114

ZINC:

ZINC000034804770

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).