BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXN

Number of entries in BioLiP:

Chemical formula:

C26 H28 N6 O2

InChI:

InChI=1S/C26H28N6O2/c33-25(28-12-5-13-30-14-16-31(17-15-30)22-7-2-1-3-8-22)32-24-18-20(21-6-4-11-27-19-21)9-10-23(24)29-26(32)34/h1-4,6-11,18-19H,5,12-17H2,(H,28,33)(H,29,34)

InChIKey:

YMOXHFNCFJKODZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NCCCN1CCN(CC1)c2ccccc2)N3C(=O)Nc4ccc(cc34)c5cccnc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2CCN(CC2)CCCNC(=O)N3c4cc(ccc4NC3=O)c5cccnc5

Name:

2-oxidanylidene-~{N}-[3-(4-phenylpiperazin-1-yl)propyl]-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide

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).