Chemical Components in the PDB

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AIF : Summary

Code

AIF

One-letter code

X

Molecule name

[(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)imino]-2,3,4-trihydroxypentyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate

Formula

C9 H15 N4 O9 P

Formal charge

0

Molecular weight

354.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(/N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)N
SMILES CACTVS 3.341 NC1=C(NC(=O)NC1=O)N=C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(C=NC1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 NC1=C(NC(=O)NC1=O)N=C[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H]([C@@H](\C=N\C1=C(C(=O)NC(=O)N1)N)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C9H15N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h1,3-4,6,14-16H,2,10H2,(H2,19,20,21)(H2,12,13,17,18)/b11-1+/t3-,4-,6+/m1/s1

IUPAC InChI key

XKTZRTIKRCUGRX-QNGFKNCYSA-N
AIF

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned