BioLiP

PDB

BioLiP

PDB CCD ID:

STT

Number of entries in BioLiP:

Chemical formula:

C27 H20 F N3 O5 S3

InChI:

InChI=1S/C27H20FN3O5S3/c28-22-8-4-5-9-23(22)36-21-12-10-18(11-13-21)25-19(17-31(29-25)20-6-2-1-3-7-20)16-24-26(32)30(27(37)38-24)14-15-39(33,34)35/h1-13,16-17H,14-15H2,(H,33,34,35)/b24-16+

InChIKey:

JNBMBOFCJMRUHR-LFVJCYFKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)C1=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O
CACTVS 3.385	O[S](=O)(=O)CCN1C(=S)SC(=C/c2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)/C1=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)/C=C/5\C(=O)N(C(=S)S5)CCS(=O)(=O)O

Name:

2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

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).