Chemical Components in the PDB

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UNP : Summary

Code

UNP

One-letter code

X

Molecule name

5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]uridine
OpenEye OEToolkits 1.5.0 [[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid

Formula

C9 H16 N3 O14 P3

Formal charge

0

Molecular weight

483.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@](O)(=O)O[P@](O)(=O)N[P](O)(O)=O)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(NP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-29(22,23)26-28(20,21)11-27(17,18)19/h1-2,4,6-8,14-15H,3H2,(H,22,23)(H,10,13,16)(H4,11,17,18,19,20,21)/t4-,6-,7-,8-/m1/s1

IUPAC InChI key

MCBVWUSULWKVON-XVFCMESISA-N
UNP

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-30

Last modified at

2013-07-12

Status

Released

Obsoleted

Not Assigned