BioLiP

PDB

BioLiP

PDB CCD ID:

R64

Number of entries in BioLiP:

Chemical formula:

C23 H24 N4 O3

InChI:

InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3

InChIKey:

VZBQJKIOAOUYJL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1nccn1C)c4oc3cccc(OCCCNCc2cccnc2)c3c4C
OpenEye OEToolkits 1.5.0	Cc1c2c(cccc2OCCCNCc3cccnc3)oc1C(=O)c4nccn4C
CACTVS 3.341	Cn1ccnc1C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C

Name:

(1-METHYL-1H-IMIDAZOL-2-YL)-(3-METHYL-4-{3-[(PYRIDIN-3-YLMETHYL)-AMINO]-PROPOXY}-BENZOFURAN-2-YL)-METHANONE

ChEMBL:

CHEMBL355497

DrugBank:

DB03062

ZINC:

ZINC000003581083

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).