Chemical Components in the PDB

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OX3 : Summary

Code

OX3

One-letter code

X

Molecule name

4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxybenzaldehyde O-(cyclohexylcarbonyl)oxime
OpenEye OEToolkits 1.5.0 [(4-hydroxyphenyl)methylideneamino] cyclohexanecarboxylate

Formula

C14 H17 N O3

Formal charge

0

Molecular weight

247.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O\N=C\c1ccc(O)cc1)C2CCCCC2
SMILES CACTVS 3.341 Oc1ccc(cc1)C=NOC(=O)C2CCCCC2
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=NOC(=O)C2CCCCC2)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)\C=N\OC(=O)C2CCCCC2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=NOC(=O)C2CCCCC2)O

IUPAC InChI

InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+

IUPAC InChI key

YWZBYSBZDQWXGQ-XNTDXEJSSA-N
OX3

wwPDB Information

Atom count

35 (18 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