Chemical Components in the PDB

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OX4 : Summary

Code

OX4

One-letter code

X

Molecule name

3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 3-fluoro-4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime
OpenEye OEToolkits 1.5.0 [(3-fluoro-4-hydroxy-phenyl)methylideneamino] cyclohexanecarboxylate

Formula

C14 H16 F N O3

Formal charge

0

Molecular weight

265.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O\N=C\c1ccc(O)c(F)c1)C2CCCCC2
SMILES CACTVS 3.341 Oc1ccc(C=NOC(=O)C2CCCCC2)cc1F
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C=NOC(=O)C2CCCCC2)F)O
Canonical SMILES CACTVS 3.341 Oc1ccc(\C=N\OC(=O)C2CCCCC2)cc1F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1\C=N\OC(=O)C2CCCCC2)F)O

IUPAC InChI

InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+

IUPAC InChI key

NPVNUGQNVVMJJP-CXUHLZMHSA-N
OX4

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned