Chemical Components in the PDB

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DUW : Summary

Code

DUW

One-letter code

X

Molecule name

(2R)-2-methanoyl-3-phenyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-methanoyl-3-phenyl-propanoic acid

Formula

C10 H10 O3

Formal charge

0

Molecular weight

178.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccccc1)C=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC(C=O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](Cc1ccccc1)C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C[C@H](C=O)C(=O)O

IUPAC InChI

InChI=1S/C10H10O3/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,13)/t9-/m1/s1

IUPAC InChI key

NAYOGLQOGCMXAU-SECBINFHSA-N
DUW

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-21

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned