Chemical Components in the PDB

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322 : Summary

Code

322

One-letter code

X

Molecule name

[(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 [(5R)-5-(2,3-dibromo-5-ethoxy-4-hydroxybenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[(5R)-5-[(2,3-dibromo-5-ethoxy-4-hydroxy-phenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoic acid

Formula

C14 H13 Br2 N O5 S2

Formal charge

0

Molecular weight

499.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN1C(=O)C(SC1=S)Cc2cc(OCC)c(O)c(Br)c2Br
SMILES CACTVS 3.341 CCOc1cc(C[CH]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O
SMILES OpenEye OEToolkits 1.5.0 CCOc1cc(c(c(c1O)Br)Br)CC2C(=O)N(C(=S)S2)CC(=O)O
Canonical SMILES CACTVS 3.341 CCOc1cc(C[C@H]2SC(=S)N(CC(O)=O)C2=O)c(Br)c(Br)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1cc(c(c(c1O)Br)Br)C[C@@H]2C(=O)N(C(=S)S2)CC(=O)O

IUPAC InChI

InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1

IUPAC InChI key

ABQHPGHMYXJJIV-MRVPVSSYSA-N
322

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned