Chemical Components in the PDB

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28K : Summary

Code

28K

One-letter code

X

Molecule name

(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
OpenEye OEToolkits 1.7.6 (E)-3-[(2S)-2-[(1S)-1-oxidanylethyl]oxiran-2-yl]prop-2-enoic acid

Formula

C7 H10 O4

Formal charge

0

Molecular weight

158.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C\C1(OC1)C(O)C
SMILES CACTVS 3.385 C[CH](O)[C]1(CO1)C=CC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C1(CO1)C=CC(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]([C@@]1(CO1)/C=C/C(=O)O)O

IUPAC InChI

InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1

IUPAC InChI key

CNIDXLQTSZGEDS-CKNBPPIJSA-N
28K

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-10

Last modified at

2014-05-16

Status

Released

Obsoleted

Not Assigned