BioLiP

PDB

BioLiP

PDB CCD ID:

HXL

Number of entries in BioLiP:

Chemical formula:

C21 H18 N6 O

InChI:

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

InChIKey:

CYEDCBBFAKUDNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)c1ccc(Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(N)=N)cc1
ACDLabs 10.04	[N@H]=C(N)c4ccc(Oc3ccc(c2nc1cc(ccc1n2)C(=[N@H])N)cc3)cc4
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)C(=N[H])N)N
OpenEye OEToolkits 1.5.0	[H]/N=C(/c1ccc(cc1)Oc2ccc(cc2)c3[nH]c4ccc(cc4n3)/C(=N/[H])/N)\N

Name:

2-(4-(4-CARBAMIMIDOYLPHENOXY)PHENYL)-1H-BENZO[D]IMIDAZOLE-6-CARBOXIMIDAMIDE;
2-(4-{4-[AMINO(IMINO)METHYL]PHENOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE

ChEMBL:

CHEMBL1233459

ZINC:

ZINC000005974170

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).