BioLiP

PDB

BioLiP

PDB CCD ID:

UZG

Number of entries in BioLiP:

Chemical formula:

C22 H20 N4 O3

InChI:

InChI=1S/C22H20N4O3/c1-27-19-10-8-16(12-20(19)28-2)29-15-6-3-13(4-7-15)22-25-17-9-5-14(21(23)24)11-18(17)26-22/h3-12H,1-2H3,(H3,23,24)(H,25,26)

InChIKey:

QMVSFWHTZQVRCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1c(OC)ccc(c1)Oc2ccc(cc2)c4nc3ccc(cc3n4)\C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(cc3)Oc4ccc(c(c4)OC)OC)\N
CACTVS 3.385	COc1ccc(Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N)cc1OC
OpenEye OEToolkits 2.0.7	COc1ccc(cc1OC)Oc2ccc(cc2)c3[nH]c4cc(ccc4n3)C(=N)N

Name:

2-[4-(3,4-dimethoxyphenoxy)phenyl]-1H-benzimidazole-6-carboximidamide

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).