Chemical Components in the PDB

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APG : Summary

Code

APG

One-letter code

X

Molecule name

ATROLACTIC ACID (2-PHENYL-LACTIC ACID)

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-hydroxy-2-phenylpropanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-hydroxy-2-phenyl-propanoic acid

Formula

C9 H10 O3

Formal charge

0

Molecular weight

166.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)(c1ccccc1)C
SMILES CACTVS 3.341 C[C](O)(C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccccc1)(C(=O)O)O
Canonical SMILES CACTVS 3.341 C[C@@](O)(C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@](c1ccccc1)(C(=O)O)O

IUPAC InChI

InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1

IUPAC InChI key

NWCHELUCVWSRRS-VIFPVBQESA-N
APG

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned