BioLiP

PDB

BioLiP

PDB CCD ID:

E97

Number of entries in BioLiP:

Chemical formula:

C36 H40 N6 O2

InChI:

InChI=1S/C36H40N6O2/c1-41(2)19-5-21-43-29-13-7-25(8-14-29)35-37-31-17-11-27(23-33(31)39-35)28-12-18-32-34(24-28)40-36(38-32)26-9-15-30(16-10-26)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22H2,1-4H3,(H,37,39)(H,38,40)

InChIKey:

MZGMYDKOHYOXKR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6
OpenEye OEToolkits 1.5.0	CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C
ACDLabs 10.04	O(c1ccc(cc1)c6nc5ccc(c4ccc2c(nc(n2)c3ccc(OCCCN(C)C)cc3)c4)cc5n6)CCCN(C)C

Name:

[3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-AMINE

ChEMBL:

CHEMBL34618

ZINC:

ZINC000003927239

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).