Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LCA : Summary

Code

LCA

One-letter code

A

Molecule name

[(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-9H-purin-6-amine
OpenEye OEToolkits 1.5.0 [(1R,4R,6R,7S)-6-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-4-yl]methyl dihydrogen phosphate

Formula

C11 H14 N5 O7 P

Formal charge

0

Molecular weight

359.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC43OC(n1cnc2c(ncnc12)N)C(OC3)C4O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[C]4(CO[CH]3[CH]4O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)(CO4)COP(=O)(O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@]4(CO[C@@H]3[C@@H]4O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@@](O3)(CO4)COP(=O)(O)O)O)N

IUPAC InChI

InChI=1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1

IUPAC InChI key

OBTOXYBRQOXRBH-LRMGWDNHSA-N
LCA

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2002-06-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned