Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

STT

Summary
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
Formula:C27 H20 F N3 O5 S3
Formal charge:0
Formula weight:581.658 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[(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

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=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+
InChIKeyInChI1.03JNBMBOFCJMRUHR-LFVJCYFKSA-N
SMILES_CANONICALCACTVS3.385O[S](=O)(=O)CCN1C(=S)SC(=C/c2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)/C1=O
SMILESCACTVS3.385O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)/C=C/5\C(=O)N(C(=S)S5)CCS(=O)(=O)O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Oc4ccccc4F)C=C5C(=O)N(C(=S)S5)CCS(=O)(=O)O

221371

PDB entries from 2024-06-19

PDB statisticsPDBj update infoContact PDBjnumon