Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

HTO : Summary

Code

HTO

One-letter code

X

Molecule name

HEPTANE-1,2,3-TRIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3R)-heptane-1,2,3-triol
OpenEye OEToolkits 1.5.0 (2R,3R)-heptane-1,2,3-triol

Formula

C7 H16 O3

Formal charge

0

Molecular weight

148.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(CCCC)C(O)CO
SMILES CACTVS 3.341 CCCC[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 CCCCC(C(CO)O)O
Canonical SMILES CACTVS 3.341 CCCC[C@@H](O)[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCC[C@H]([C@@H](CO)O)O

IUPAC InChI

InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m1/s1

IUPAC InChI key

HXYCHJFUBNTKQR-RNFRBKRXSA-N
HTO

wwPDB Information

Atom count

26 (10 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