BioLiP

PDB

BioLiP

PDB CCD ID:

A1AB3

Number of entries in BioLiP:

Chemical formula:

C17 H14 N6 O S

InChI:

InChI=1S/C17H14N6OS/c18-15(19)8-1-2-9-10(7-8)23-17(22-9)12-4-3-11(24-12)13-5-6-14(25-13)16(20)21/h1-7H,(H3,18,19)(H3,20,21)(H,22,23)

InChIKey:

UUWSLLFRNHISGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1sc(cc1)c2oc(cc2)c3[nH]c4cc(ccc4n3)C(N)=N
ACDLabs 12.01	NC(=N)c1ccc(s1)c1oc(cc1)c1nc2ccc(cc2[NH]1)C(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(o3)c4ccc(s4)/C(=N\[H])/N)\N
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=N)N)[nH]c(n2)c3ccc(o3)c4ccc(s4)C(=N)N

Name:

(2M)-2-[(5P)-5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-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).