Chemical Components in the PDB

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0KC : Summary

Code

0KC

One-letter code

X

Molecule name

{2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[2-(cyclopentylamino)-2-oxoethoxy]phenyl}phosphonic acid
OpenEye OEToolkits 1.7.6 [2-[2-(cyclopentylamino)-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

Formula

C13 H18 N O5 P

Formal charge

0

Molecular weight

299.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CCCC1)COc2ccccc2P(=O)(O)O
SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCC2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCC2)P(=O)(O)O
Canonical SMILES CACTVS 3.370 O[P](O)(=O)c1ccccc1OCC(=O)NC2CCCC2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)OCC(=O)NC2CCCC2)P(=O)(O)O

IUPAC InChI

InChI=1S/C13H18NO5P/c15-13(14-10-5-1-2-6-10)9-19-11-7-3-4-8-12(11)20(16,17)18/h3-4,7-8,10H,1-2,5-6,9H2,(H,14,15)(H2,16,17,18)

IUPAC InChI key

OUYPHOGRFCIRMR-UHFFFAOYSA-N
0KC

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-31

Last modified at

2013-07-26

Status

Released

Obsoleted

Not Assigned