BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4S

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl2 N4

InChI:

InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3

InChIKey:

SSRQTWWMQTYMFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cc2c(n1)c(c[nH]2)c3cccc(c3Cl)Cl)CN4CCNCC4
CACTVS 3.385	Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4

Name:

3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine

ChEMBL:

CHEMBL5561182

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).