BioLiP

PDB

BioLiP

PDB CCD ID:

G9V

Number of entries in BioLiP:

Chemical formula:

C24 H25 N5 O3

InChI:

InChI=1S/C24H25N5O3/c1-3-4-7-29-14-19(17-5-6-25-22(17)24(29)31)18-12-16(13-20-21(18)26-15-27(20)2)23(30)28-8-10-32-11-9-28/h3,5-6,12-15,25H,1,4,7-11H2,2H3

InChIKey:

XJRUWGFZGQNPPD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cnc2c1cc(cc2C3=CN(CCC=C)C(=O)c4[nH]ccc34)C(=O)N5CCOCC5
OpenEye OEToolkits 2.0.6	Cn1cnc2c1cc(cc2C3=CN(C(=O)c4c3cc[nH]4)CCC=C)C(=O)N5CCOCC5
ACDLabs 12.01	c3c(cc(C1=CN(CC[C@H]=C)C(c2nccc12)=O)c4c3n(C)cn4)C(N5CCOCC5)=O

Name:

6-(but-3-en-1-yl)-4-[1-methyl-6-(morpholine-4-carbonyl)-1H-benzimidazol-4-yl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

ChEMBL:

CHEMBL4463538

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).