Chemical Components in the PDB

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FCK : Summary

Code

FCK

One-letter code

X

Molecule name

3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({[3-({[(1E)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methylidene]amino}oxy)propyl]amino}methyl)benzoic acid
OpenEye OEToolkits 1.5.0 3-[[3-[(2,6-dioxo-3H-pyrimidin-4-yl)methylideneamino]oxypropylamino]methyl]benzoic acid

Formula

C16 H18 N4 O5

Formal charge

0

Molecular weight

346.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(\C=N\OCCCNCc1cc(C(=O)O)ccc1)=CC(=O)N2
SMILES CACTVS 3.341 OC(=O)c1cccc(CNCCCON=CC2=CC(=O)NC(=O)N2)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=O)O)CNCCCON=CC2=CC(=O)NC(=O)N2
Canonical SMILES CACTVS 3.341 OC(=O)c1cccc(CNCCCO/N=C/C2=CC(=O)NC(=O)N2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)C(=O)O)CNCCCON=CC2=CC(=O)NC(=O)N2

IUPAC InChI

InChI=1S/C16H18N4O5/c21-14-8-13(19-16(24)20-14)10-18-25-6-2-5-17-9-11-3-1-4-12(7-11)15(22)23/h1,3-4,7-8,10,17H,2,5-6,9H2,(H,22,23)(H2,19,20,21,24)/b18-10+

IUPAC InChI key

CZTGLADCGFOCLD-VCHYOVAHSA-N
FCK

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned