BioLiP

PDB

BioLiP

PDB CCD ID:

MBB

Number of entries in BioLiP:

Chemical formula:

C28 H31 N7

InChI:

InChI=1S/C28H31N7/c1-18-15-20(33(2)3)6-8-22(18)28-30-23-9-5-19(16-25(23)32-28)27-29-24-10-7-21(17-26(24)31-27)35-13-11-34(4)12-14-35/h5-10,15-17H,11-14H2,1-4H3,(H,29,31)(H,30,32)

InChIKey:

ADKLMOJIJGHCCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6C)N(C)C
ACDLabs 10.04	n2c(c1ccc(N(C)C)cc1C)nc3ccc(cc23)c5nc4cc(ccc4n5)N6CCN(C)CC6
OpenEye OEToolkits 1.5.0	Cc1cc(ccc1c2[nH]c3ccc(cc3n2)c4[nH]c5ccc(cc5n4)N6CCN(CC6)C)N(C)C

Name:

2'-(3-METHYL-4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE

ZINC:

ZINC000031976950

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).