Chemical Components in the PDB

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C69 : Summary

Code

C69

One-letter code

X

Molecule name

(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
OpenEye OEToolkits 1.7.6 (2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one

Formula

C17 H16 Br N O3 S

Formal charge

0

Molecular weight

394.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3
SMILES CACTVS 3.370 COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br
Canonical SMILES CACTVS 3.370 COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br

IUPAC InChI

InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1

IUPAC InChI key

MVWNPZYLNLATCH-KRWDZBQOSA-N
C69

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-31

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned