Chemical Components in the PDB

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0KZ : Summary

Code

0KZ

One-letter code

X

Molecule name

[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(1S,2S,4S)-2-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-5-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

Formula

C12 H17 N2 O7 P

Formal charge

0

Molecular weight

332.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC32C(C(N1C=C(C(=O)NC1=O)C)CC2O)C3
SMILES CACTVS 3.370 CC1=CN([CH]2C[CH](O)[C]3(CO[P](O)(O)=O)C[CH]23)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CC1=CN([C@H]2C[C@H](O)[C@]3(CO[P](O)(O)=O)C[C@H]23)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H](C3([C@@H]2C3)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C12H17N2O7P/c1-6-4-14(11(17)13-10(6)16)8-2-9(15)12(3-7(8)12)5-21-22(18,19)20/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)(H2,18,19,20)/t7-,8+,9+,12+/m1/s1

IUPAC InChI key

UGXPFKYDADDXLN-ARHDFHRDSA-N
0KZ

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned