BioLiP

PDB

BioLiP

PDB CCD ID:

DZU

Number of entries in BioLiP:

Chemical formula:

C33 H35 N5 O

InChI:

InChI=1S/C33H35N5O/c1-25-12-14-31-30(23-25)35-32(15-13-27-8-3-7-26-9-5-16-34-33(26)27)38(31)28-10-4-11-29(24-28)39-22-6-17-37-20-18-36(2)19-21-37/h3-5,7-16,23-24H,6,17-22H2,1-2H3/b15-13+

InChIKey:

KQVBPBWJTADBHJ-FYWRMAATSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN4CCN(CC4)C)/C=C/c5cccc6c5nccc6
CACTVS 3.385	CN1CCN(CCCOc2cccc(c2)n3c(\C=C\c4cccc5cccnc45)nc6cc(C)ccc36)CC1
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)nc(n2c3cccc(c3)OCCCN4CCN(CC4)C)C=Cc5cccc6c5nccc6
CACTVS 3.385	CN1CCN(CCCOc2cccc(c2)n3c(C=Cc4cccc5cccnc45)nc6cc(C)ccc36)CC1

Name:

8-[(E)-2-[5-methyl-1-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]benzimidazol-2-yl]ethenyl]quinoline

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).