Chemical Components in the PDB

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JNM : Summary

Code

JNM

One-letter code

X

Molecule name

1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2,6-dihydroxy-3-propylphenyl)ethan-1-one
OpenEye OEToolkits 2.0.6 1-[2,6-bis(oxidanyl)-3-propyl-phenyl]ethanone

Formula

C11 H14 O3

Formal charge

0

Molecular weight

194.227 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(C)c1c(O)c(CCC)ccc1O
SMILES CACTVS 3.385 CCCc1ccc(O)c(C(C)=O)c1O
SMILES OpenEye OEToolkits 2.0.6 CCCc1ccc(c(c1O)C(=O)C)O
Canonical SMILES CACTVS 3.385 CCCc1ccc(O)c(C(C)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCc1ccc(c(c1O)C(=O)C)O

IUPAC InChI

InChI=1S/C11H14O3/c1-3-4-8-5-6-9(13)10(7(2)12)11(8)14/h5-6,13-14H,3-4H2,1-2H3

IUPAC InChI key

NMAPMZGVYBPUKX-UHFFFAOYSA-N
JNM

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned