Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HTP : Summary

Code

HTP

One-letter code

X

Molecule name

4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5,6,7-TETRAHYDRO-1H-[1,2,3]TRIAZOLO[1,5-A]PYRIDIN-8-YLIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,5S,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[1,5-a]pyridin-8-ium
OpenEye OEToolkits 1.5.0 (4S,5S,6R,7R)-7-(hydroxymethyl)-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[5,1-f]pyridin-8-ium-4,5,6-triol

Formula

C7 H12 N3 O4

Formal charge

1

Molecular weight

202.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC2c1cnn[n+]1C(C(O)C2O)CO
SMILES CACTVS 3.341 OC[CH]1[CH](O)[CH](O)[CH](O)c2cn[nH][n+]12
SMILES OpenEye OEToolkits 1.5.0 c1c2[n+]([nH]n1)C(C(C(C2O)O)O)CO
Canonical SMILES CACTVS 3.341 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2cn[nH][n+]12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c2[n+]([nH]n1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

IUPAC InChI

InChI=1S/C7H11N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h1,4-7,11-14H,2H2/p+1/t4-,5+,6-,7-/m1/s1

IUPAC InChI key

QTNWFPNNMUCBLD-XZBKPIIZSA-O
HTP

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned