Chemical Components in the PDB

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2PW : Summary

Code

2PW

One-letter code

X

Molecule name

(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Formula

C14 H15 N O2 S2

Formal charge

0

Molecular weight

293.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
SMILES OpenEye OEToolkits 2.0.7 CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S
Canonical SMILES CACTVS 3.385 CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S

IUPAC InChI

InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1

IUPAC InChI key

REONZIRLQDMCHL-YXYQAXARSA-N
2PW

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-24

Last modified at

2020-02-12

Status

Released

Obsoleted

Not Assigned