Chemical Components in the PDB

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M74 : Summary

Code

M74

One-letter code

X

Molecule name

(2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R)-2,3-dihydroxy-3-phenylpropanoic acid
OpenEye OEToolkits 1.7.6 (2S,3R)-2,3-bis(oxidanyl)-3-phenyl-propanoic acid

Formula

C9 H10 O4

Formal charge

0

Molecular weight

182.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)C(O)c1ccccc1
SMILES CACTVS 3.385 O[CH]([CH](O)c1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(C(C(=O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]([C@H](O)c1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H]([C@@H](C(=O)O)O)O

IUPAC InChI

InChI=1S/C9H10O4/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,10-11H,(H,12,13)/t7-,8+/m1/s1

IUPAC InChI key

BNOUUNAFHCJIJD-SFYZADRCSA-N
M74

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

2013-08-21

Last modified at

2014-06-20

Status

Released

Obsoleted

Not Assigned