Chemical Components in the PDB

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STT : Summary

Code

STT

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 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

Molecular weight

581.658 Da

SMILES

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

IUPAC 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+

IUPAC InChI key

JNBMBOFCJMRUHR-LFVJCYFKSA-N
STT

wwPDB Information

Atom count

59 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-17

Last modified at

2020-02-13

Status

Released

Obsoleted

Not Assigned