Chemical Components in the PDB

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1SP : Summary

Code

1SP

One-letter code

X

Molecule name

(2S)-pentane-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-pentane-1,2-diol
OpenEye OEToolkits 1.6.1 (2S)-pentane-1,2-diol

Formula

C5 H12 O2

Formal charge

0

Molecular weight

104.148 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC(O)CCC
SMILES CACTVS 3.352 CCC[CH](O)CO
SMILES OpenEye OEToolkits 1.6.1 CCCC(CO)O
Canonical SMILES CACTVS 3.352 CCC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.6.1 CCC[C@@H](CO)O

IUPAC InChI

InChI=1S/C5H12O2/c1-2-3-5(7)4-6/h5-7H,2-4H2,1H3/t5-/m0/s1

IUPAC InChI key

WCVRQHFDJLLWFE-YFKPBYRVSA-N
1SP

wwPDB Information

Atom count

19 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned