Chemical Components in the PDB

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YTX : Summary

Code

YTX

One-letter code

X

Molecule name

2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(3-methoxy-4-oxidanyl-phenyl)ethanoic acid

Formula

C9 H10 O4

Formal charge

0

Molecular weight

182.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(CC(O)=O)ccc1O
SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1O)CC(=O)O
Canonical SMILES CACTVS 3.385 COc1cc(CC(O)=O)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc(ccc1O)CC(=O)O

IUPAC InChI

InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

IUPAC InChI key

QRMZSPFSDQBLIX-UHFFFAOYSA-N
YTX

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

2016-12-14

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned