Chemical Components in the PDB

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3N0 : Summary

Code

3N0

One-letter code

X

Molecule name

1-(3,4,5-trihydroxyphenyl)hexan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4,5-trihydroxyphenyl)hexan-1-one
OpenEye OEToolkits 1.7.6 1-[3,4,5-tris(oxidanyl)phenyl]hexan-1-one

Formula

C12 H16 O4

Formal charge

0

Molecular weight

224.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc(O)c(O)c(O)c1)CCCCC
SMILES CACTVS 3.385 CCCCCC(=O)c1cc(O)c(O)c(O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)c1cc(c(c(c1)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCC(=O)c1cc(O)c(O)c(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCC(=O)c1cc(c(c(c1)O)O)O

IUPAC InChI

InChI=1S/C12H16O4/c1-2-3-4-5-9(13)8-6-10(14)12(16)11(15)7-8/h6-7,14-16H,2-5H2,1H3

IUPAC InChI key

IFYDUMLMLPWDRV-UHFFFAOYSA-N
3N0

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-25

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned