BioLiP Library

BioLiP Library

PDB CCD ID:

DB9

Number of entries in BioLiP:

Chemical formula:

C21 H18 N6

InChI:

InChI=1S/C21H18N6/c22-19(23)13-6-4-12(5-7-13)14-2-1-3-16(10-14)21-26-17-9-8-15(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)

InChIKey:

LRMPNDUSMWYCMH-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	[N@H]=C(N)c1ccc(cc1)c4cccc(c3nc2ccc(cc2n3)C(=[N@H])N)c4
CACTVS 3.341	NC(=N)c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)C(=N[H])N)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1ccc(cc1)c2cccc(c2)c3[nH]c4cc(ccc4n3)/C(=N\[H])/N)/N

Name:

2-{4'-[AMINO(IMINO)METHYL]BIPHENYL-3-YL}-1H-BENZIMIDAZOLE-6-CARBOXIMIDAMIDE

ChEMBL:

CHEMBL1232113

ZINC:

ZINC000058631524

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
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).

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417