Chemical Components in the PDB

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TO9 : Summary

Code

TO9

One-letter code

X

Molecule name

(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid

Synonyms

Danshensu

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid

Formula

C9 H10 O5

Formal charge

0

Molecular weight

198.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH](Cc1ccc(O)c(O)c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CC(C(=O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H](Cc1ccc(O)c(O)c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C[C@H](C(=O)O)O)O)O

IUPAC InChI

InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1

IUPAC InChI key

PAFLSMZLRSPALU-MRVPVSSYSA-N
TO9

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-28

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned