Chemical Components in the PDB

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88R : Summary

Code

88R

One-letter code

X

Molecule name

2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 (3,4-dimethoxybenzyl)propanedioic acid
OpenEye OEToolkits 1.9.2 2-[(3,4-dimethoxyphenyl)methyl]propanedioic acid

Formula

C12 H14 O6

Formal charge

0

Molecular weight

254.236 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C(=O)O)Cc1cc(OC)c(OC)cc1
SMILES CACTVS 3.385 COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)CC(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(CC(C(O)=O)C(O)=O)cc1OC
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1OC)CC(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C12H14O6/c1-17-9-4-3-7(6-10(9)18-2)5-8(11(13)14)12(15)16/h3-4,6,8H,5H2,1-2H3,(H,13,14)(H,15,16)

IUPAC InChI key

NQKOQSKMBSAXTD-UHFFFAOYSA-N
88R

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned