BioLiP

PDB

BioLiP

PDB CCD ID:

78W

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl2 F N2 O2 S

InChI:

InChI=1S/C17H13Cl2FN2O2S/c1-10(23)9-25-17(21-12-7-5-11(18)6-8-12)22-16(24)15-13(19)3-2-4-14(15)20/h2-8H,9H2,1H3,(H,21,22,24)

InChIKey:

WKKVCWKOLYDIGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.5	CC(=O)CSC(=Nc1ccc(cc1)Cl)NC(=O)c2c(cccc2Cl)F
OpenEye OEToolkits 2.0.5	CC(=O)CS/C(=N/c1ccc(cc1)Cl)/NC(=O)c2c(cccc2Cl)F

Name:

2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate

ZINC:

ZINC000013467764

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).