BioLiP

PDB

BioLiP

PDB CCD ID:

TM3

Number of entries in BioLiP:

Chemical formula:

C32 H42 N6 O3

InChI:

InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)

InChIKey:

DKORMNNYNRPTBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc5nc(C)ccc5O)c3c2)c1
OpenEye OEToolkits 1.7.0	Cc1ccc(c(c1)NCc2ccc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)C)O)CCCO

Name:

2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol;
TMC353121

ChEMBL:

CHEMBL408963

ZINC:

ZINC000029134397

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).