Chemical Components in the PDB

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APK : Summary

Code

APK

One-letter code

K

Molecule name

5'-O-[(S)-{[(5S)-5-AMINO-6-OXOHEXYL]AMINO}(HYDROXY)PHOSPHORYL]ADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(S)-{[(5S)-5-amino-6-oxohexyl]amino}(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0 N-[(5S)-5-amino-6-oxo-hexyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphonamidic acid

Formula

C16 H26 N7 O7 P

Formal charge

0

Molecular weight

459.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC(N)CCCCNP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 N[CH](CCCCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C=O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NCCCCC(C=O)N)O)O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCCCN[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(NCCCC[C@@H](C=O)N)O)O)O)N

IUPAC InChI

InChI=1S/C16H26N7O7P/c17-9(5-24)3-1-2-4-22-31(27,28)29-6-10-12(25)13(26)16(30-10)23-8-21-11-14(18)19-7-20-15(11)23/h5,7-10,12-13,16,25-26H,1-4,6,17H2,(H2,18,19,20)(H2,22,27,28)/t9-,10+,12+,13+,16+/m0/s1

IUPAC InChI key

JVYVZNSNEJRNON-UOYPZJKHSA-N
APK

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

2006-02-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned