BioLiP

PDB

BioLiP

PDB CCD ID:

83J

Number of entries in BioLiP:

Chemical formula:

C24 H23 N7 O4

InChI:

InChI=1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

InChIKey:

QRPZBKAMSFHVRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CN(CCN1C(c2ccccc2)=O)C(=O)C(c5c4c(c(n3cnc(C)n3)ncc4OC)nc5)=O
OpenEye OEToolkits 2.0.6	Cc1ncn(n1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c(cn2)OC
CACTVS 3.385	COc1cnc(n2cnc(C)n2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13

Name:

1-[4-(benzenecarbonyl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

ChEMBL:

CHEMBL3301620

DrugBank:

DB14675

ZINC:

ZINC000034815611

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).