Chemical Components in the PDB

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OR6 : Summary

Code

OR6

One-letter code

X

Molecule name

(2~{S})-2-butyl-3-methylidene-butanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-butyl-3-methylidene-butanedioic acid

Formula

C9 H14 O4

Formal charge

0

Molecular weight

186.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC[CH](C(O)=O)C(=C)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCC(C(=C)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CCCC[C@H](C(O)=O)C(=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCC[C@@H](C(=C)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

IUPAC InChI key

ULDVOPUXMRCBDH-ZETCQYMHSA-N
OR6

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-09

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned