BioLiP

PDB

BioLiP

PDB CCD ID:

8K5

Number of entries in BioLiP:

Chemical formula:

C8 H10 Cl N2 S

InChI:

InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)/p+1

InChIKey:

YOCWIHYZDHPSHD-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CSC(=[NH2+])N)Cl
CACTVS 3.385	NC(=[NH2+])SCc1ccc(Cl)cc1

Name:

[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium

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).