Chemical Components in the PDB

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N52 : Summary

Code

N52

One-letter code

X

Molecule name

(2R)-2-(dihydroxymethyl)-2-hydroxy-3-oxobutyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(dihydroxymethyl)-2-hydroxy-3-oxobutyl dihydrogen phosphate
OpenEye OEToolkits 2.0.7 [2-[bis(oxidanyl)methyl]-2-oxidanyl-3-oxidanylidene-butyl] dihydrogen phosphate

Formula

C5 H11 O8 P

Formal charge

0

Molecular weight

230.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC(O)(C(O)O)C(C)=O
SMILES CACTVS 3.385 CC(=O)[C](O)(CO[P](O)(O)=O)C(O)O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)C(COP(=O)(O)O)(C(O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)[C@@](O)(CO[P](O)(O)=O)C(O)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)C(COP(=O)(O)O)(C(O)O)O

IUPAC InChI

InChI=1S/C5H11O8P/c1-3(6)5(9,4(7)8)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/t5-/m0/s1

IUPAC InChI key

IYNPDRWOJYWTNN-YFKPBYRVSA-N
N52

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-23

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned