Chemical Components in the PDB

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M72 : Summary

Code

M72

One-letter code

X

Molecule name

(2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-2-hydroxy-3-methoxy-3-phenylpropanoic acid
OpenEye OEToolkits 1.7.6 (2R,3R)-3-methoxy-2-oxidanyl-3-phenyl-propanoic acid

Formula

C10 H12 O4

Formal charge

0

Molecular weight

196.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(OC)c1ccccc1
SMILES CACTVS 3.385 CO[CH]([CH](O)C(O)=O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.6 COC(c1ccccc1)C(C(=O)O)O
Canonical SMILES CACTVS 3.385 CO[C@@H]([C@@H](O)C(O)=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@H](c1ccccc1)[C@H](C(=O)O)O

IUPAC InChI

InChI=1S/C10H12O4/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9,11H,1H3,(H,12,13)/t8-,9-/m1/s1

IUPAC InChI key

GXFJZAOTDOMEEI-RKDXNWHRSA-N
M72

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-21

Last modified at

2014-06-20

Status

Released

Obsoleted

Not Assigned