BioLiP

PDB

BioLiP

PDB CCD ID:

KTW

Number of entries in BioLiP:

Chemical formula:

C9 H7 Cl N2 S

InChI:

InChI=1S/C9H7ClN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)

InChIKey:

AUJLCQAASPMATD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc(s2)C(=N)N)c(c1)Cl
CACTVS 3.385	NC(=N)c1sc2cccc(Cl)c2c1
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1cc2c(s1)cccc2Cl)/N

Name:

4-chloranyl-1-benzothiophene-2-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).