BioLiP

PDB

BioLiP

PDB CCD ID:

UCE

Number of entries in BioLiP:

Chemical formula:

C34 H35 N5 O3

InChI:

InChI=1S/C34H35N5O3/c1-2-32(41)36-27-12-13-30-31(19-27)39(34(42)37-30)28-14-16-38(17-15-28)21-23-8-10-26(11-9-23)33-29(18-24(22-40)20-35-33)25-6-4-3-5-7-25/h3-13,18-20,28,40H,2,14-17,21-22H2,1H3,(H,36,41)(H,37,42)

InChIKey:

XYDKMXKWNYYJAT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)c2c1
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc(cn5)CO)c6ccccc6

Name:

~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide

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).