Chemical Components in the PDB

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791 : Summary

Code

791

One-letter code

X

Molecule name

2-PHENYLMALONIC ACID

Synonyms

RU78191

Systematic names

ProgramVersionName
ACDLabs 10.04 phenylpropanedioic acid
OpenEye OEToolkits 1.5.0 2-phenylpropanedioic acid

Formula

C9 H8 O4

Formal charge

0

Molecular weight

180.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C(=O)O)c1ccccc1
SMILES CACTVS 3.341 OC(=O)C(C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)

IUPAC InChI key

WWYDYZMNFQIYPT-UHFFFAOYSA-N
791

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-20

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned