Chemical Components in the PDB

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UCP : Summary

Code

UCP

One-letter code

X

Molecule name

PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER

Systematic names

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

Formula

C10 H17 N2 O13 P3

Formal charge

0

Molecular weight

466.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C10H17N2O13P3/c13-6-3-9(12-2-1-8(14)11-10(12)15)24-7(6)4-23-28(21,22)25-27(19,20)5-26(16,17)18/h1-2,6-7,9,13H,3-5H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1

IUPAC InChI key

LXPTZNQPTTZWKK-LKEWCRSYSA-N
UCP

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned