Chemical Components in the PDB

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SAY : Summary

Code

SAY

One-letter code

X

Molecule name

[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate

Synonyms

2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHOSPHATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 [(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H15 O8 P

Formal charge

0

Molecular weight

318.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1C2CC(C(O2)COP(=O)(O)O)O)O)C=O
Canonical SMILES CACTVS 3.352 O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(cc1[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)O)C=O

IUPAC InChI

InChI=1S/C12H15O8P/c13-5-8-2-1-7(3-9(8)14)11-4-10(15)12(20-11)6-19-21(16,17)18/h1-3,5,10-12,14-15H,4,6H2,(H2,16,17,18)/t10-,11+,12+/m0/s1

IUPAC InChI key

PCWRNNXGJWWYRH-QJPTWQEYSA-N
SAY

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned