Chemical Components in the PDB

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LCC : Summary

Code

LCC

One-letter code

N

Molecule name

[(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methylpyrimidin-2(1H)-one
OpenEye OEToolkits 1.5.0 [(1R,4R,5R,7S)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-7-hydroxy-3,6-dioxabicyclo[2.2.1]heptan-1-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=C1N=C(N)C(=CN1C3OC2(C(O)C3OC2)COP(=O)(O)O)C
SMILES CACTVS 3.341 CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O)CO[P](O)(O)=O)C(=O)N=C1N
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)N=C1N)C2C3C(C(O2)(CO3)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@@H]2O[C@]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)N=C1N
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@@](O2)(CO3)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C11H16N3O8P/c1-5-2-14(10(16)13-8(5)12)9-6-7(15)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,15H,3-4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t6-,7+,9-,11-/m1/s1

IUPAC InChI key

RSSHBVFUGGVGMZ-YRCORFKGSA-N
LCC

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2002-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned