BioLiP

PDB

BioLiP

PDB CCD ID:

7L7

Number of entries in BioLiP:

Chemical formula:

C13 H9 F N2 O3 S

InChI:

InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-

InChIKey:

HTTRHNVVYSAQQD-WQLSENKSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N
CACTVS 3.385	COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F
CACTVS 3.385	COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F
OpenEye OEToolkits 2.0.6	COC(=O)/C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N

Name:

methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

ChEMBL:

CHEMBL4290037

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).