Chemical Components in the PDB

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MPB : Summary

Code

MPB

One-letter code

X

Molecule name

4-HYDROXY-BENZOIC ACID METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 4-hydroxybenzoate
OpenEye OEToolkits 1.5.0 methyl 4-hydroxybenzoate

Formula

C8 H8 O3

Formal charge

0

Molecular weight

152.147 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c1ccc(O)cc1
SMILES CACTVS 3.341 COC(=O)c1ccc(O)cc1
SMILES OpenEye OEToolkits 1.5.0 COC(=O)c1ccc(cc1)O
Canonical SMILES CACTVS 3.341 COC(=O)c1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 COC(=O)c1ccc(cc1)O

IUPAC InChI

InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

IUPAC InChI key

LXCFILQKKLGQFO-UHFFFAOYSA-N
MPB

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned