Chemical Components in the PDB

pdbe.org/chem
spacer

C46 : Summary

Code

C46

One-letter code

C

Molecule name

6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTIDINE)-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4,6-dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-one
OpenEye OEToolkits 1.5.0 [(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c][1,2]oxazin-6-yl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H16 N3 O8 P

Formal charge

0

Molecular weight

349.234 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(N1C=C2C(=NC1=O)NOCC2)CC3O
SMILES CACTVS 3.341 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O
SMILES OpenEye OEToolkits 1.5.0 C1CONC2=NC(=O)N(C=C21)C3CC(C(O3)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CONC2=NC(=O)N(C=C21)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H16N3O8P/c15-7-3-9(22-8(7)5-21-23(17,18)19)14-4-6-1-2-20-13-10(6)12-11(14)16/h4,7-9,15H,1-3,5H2,(H,12,13,16)(H2,17,18,19)/t7-,8+,9+/m0/s1

IUPAC InChI key

XJTHSWZLLXTCDX-DJLDLDEBSA-N
C46

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DC

Defined at

1999-04-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned