BioLiP

PDB

BioLiP

PDB CCD ID:

D98

Number of entries in BioLiP:

Chemical formula:

C21 H18 N6 O

InChI:

InChI=1S/C21H18N6O/c22-19(23)13-6-8-16-17(9-13)27-21(26-16)12-3-1-11(2-4-12)15-7-5-14(20(24)25)10-18(15)28/h1-10,28H,(H3,22,23)(H3,24,25)(H,26,27)

InChIKey:

VYJOWVQQJBILOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(c(O)c1)c2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2ccc(cc2O)C(=N)N)c3[nH]c4ccc(cc4n3)C(=N)N
ACDLabs 12.01	n2c1cc(ccc1nc2c4ccc(c3ccc(C(=[N@H])N)cc3O)cc4)C(=[N@H])N
OpenEye OEToolkits 1.9.2	[H]/N=C(/c1ccc2c(c1)nc([nH]2)c3ccc(cc3)c4ccc(cc4O)/C(=N/[H])/N)\N

Name:

2-(4'-CARBAMIMIDOYL-2'-HYDROXYBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE

ZINC:

ZINC000095920751

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).