BioLiP

PDB

BioLiP

PDB CCD ID:

D1B

Number of entries in BioLiP:

Chemical formula:

C19 H16 N6 S

InChI:

InChI=1S/C19H16N6S/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)

InChIKey:

MSQVFIHMHRAMOC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
OpenEye OEToolkits 1.5.0	[H]N=C(c1ccc2c(c1)[nH]c(n2)c3ccc(s3)c4ccc(cc4)C(=N)N)N
ACDLabs 10.04	n2c1c(cc(C(=[N@H])N)cc1)nc2c3sc(cc3)c4ccc(C(=[N@H])N)cc4
OpenEye OEToolkits 1.5.0	[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(s3)c4ccc(cc4)C(=N)N)\N

Name:

2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE

ChEMBL:

CHEMBL1232046

ZINC:

ZINC000005974203

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).