Chemical Components in the PDB

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BNX : Summary

Code

BNX

One-letter code

X

Molecule name

2-O-phosphono-beta-D-glucopyranose

Synonyms

2-O-phosphono-beta-D-glucose
2-O-phosphono-D-glucose
2-O-phosphono-glucose

Systematic names

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

Formula

C6 H13 O9 P

Formal charge

0

Molecular weight

260.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OC1C(O)C(O)C(OC1O)CO)(O)O
SMILES CACTVS 3.385 OC[CH]1O[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C(C1C(C(C(C(O1)O)OP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1

IUPAC InChI key

SIUIENVKPUKAHD-VFUOTHLCSA-N

Is part of

Y4H
BNX

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, beta linking

Type code

ATOMS

Is modified

Yes

Standard parent

BGC

Defined at

2014-09-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned