BioLiP

PDB

BioLiP

PDB CCD ID:

ESI

Number of entries in BioLiP:

Chemical formula:

C9 H8 I N2 S

InChI:

InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1

InChIKey:

YERQOXAYAFWFEJ-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I
CACTVS 3.341	NC(=[NH2+])c1sc2cccc(I)c2c1
ACDLabs 10.04	Ic1cccc2sc(cc12)\C(=[NH2+])N

Name:

4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE

DrugBank:

DB03136

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).