Chemical Components in the PDB

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36M : Summary

Code

36M

One-letter code

X

Molecule name

propyl 4-hydroxybenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 propyl 4-hydroxybenzoate
OpenEye OEToolkits 1.9.2 propyl 4-oxidanylbenzoate

Formula

C10 H12 O3

Formal charge

0

Molecular weight

180.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCCC)c1ccc(O)cc1
SMILES CACTVS 3.385 CCCOC(=O)c1ccc(O)cc1
SMILES OpenEye OEToolkits 1.9.2 CCCOC(=O)c1ccc(cc1)O
Canonical SMILES CACTVS 3.385 CCCOC(=O)c1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCOC(=O)c1ccc(cc1)O

IUPAC InChI

InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

IUPAC InChI key

QELSKZZBTMNZEB-UHFFFAOYSA-N
36M

wwPDB Information

Atom count

25 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-25

Last modified at

2015-01-23

Status

Released

Obsoleted

Not Assigned