Chemical Components in the PDB

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CDF : Summary

Code

CDF

One-letter code

X

Molecule name

4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-1-{5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-alpha-D-arabinofuranosyl}pyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 [(2R,3S,4S,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C9 H15 N3 O11 P2

Formal charge

0

Molecular weight

403.176 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@H]2O[C@H](CO[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m1/s1

IUPAC InChI key

ZWIADYZPOWUWEW-GVYWOMJSSA-N
CDF

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned