Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9KJ : Summary

Code

9KJ

One-letter code

X

Molecule name

{[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid

Synonyms

{[(2R,3R,4R,5R)-3-(alpha-D-glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
{[(2R,3R,4R,5R)-3-(D-glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
{[(2R,3R,4R,5R)-3-(glucosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {[(2R,3R,4R,5R)-3-(alpha-D-glucopyranosyloxy)-4-hydroxy-2,5-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}phosphonic acid
OpenEye OEToolkits 2.0.6 [(2~{R},3~{R},4~{R},5~{R})-2,5-bis(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxida nyl)oxan-2-yl]oxy-4-oxidanyl-pyrrolidin-1-yl]methylphosphonic acid

Formula

C13 H26 N O12 P

Formal charge

0

Molecular weight

419.319 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C2C(OC1C(O)C(C(C(CO)O1)O)O)C(C(N2CP(=O)(O)O)CO)O)O
SMILES CACTVS 3.385 OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)N(C[P](O)(O)=O)[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 C(C1C(C(C(N1CP(=O)(O)O)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)N(C[P](O)(O)=O)[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C([C@@H]1[C@H]([C@@H]([C@H](N1CP(=O)(O)O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C13H26NO12P/c15-1-5-8(18)12(6(2-16)14(5)4-27(22,23)24)26-13-11(21)10(20)9(19)7(3-17)25-13/h5-13,15-21H,1-4H2,(H2,22,23,24)/t5-,6-,7-,8-,9-,10+,11-,12-,13-/m1/s1

IUPAC InChI key

QVTCDBMCRXGRKE-DFIZWEOJSA-N
9KJ

wwPDB Information

Atom count

53 (27 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

GLC

Defined at

2017-05-17

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned