Chemical Components in the PDB

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P53 : Summary

Code

P53

One-letter code

X

Molecule name

2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside

Synonyms

Salicin-6-phosphate
2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucoside
2-(hydroxymethyl)phenyl 6-O-phosphono-D-glucoside
2-(hydroxymethyl)phenyl 6-O-phosphono-glucoside

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(hydroxymethyl)phenyl 6-O-phosphono-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.6 [(2R,3S,4S,5R,6S)-6-[2-(hydroxymethyl)phenoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

Formula

C13 H19 O10 P

Formal charge

0

Molecular weight

366.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(Oc1c(cccc1)CO)C(O)C(O)C2O
SMILES CACTVS 3.370 OCc1ccccc1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.370 OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1

IUPAC InChI key

FSJKOMDYZYBBLV-UJPOAAIJSA-N
P53

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

BGC

Defined at

2012-06-01

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned