Chemical Components in the PDB

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D2P : Summary

Code

D2P

One-letter code

X

Molecule name

(2S)-2,3-DICHLOROPROPAN-1-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2,3-dichloropropan-1-ol
OpenEye OEToolkits 1.5.0 (2S)-2,3-dichloropropan-1-ol

Formula

C3 H6 Cl2 O

Formal charge

0

Molecular weight

128.985 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2/t3-/m1/s1

IUPAC InChI key

ZXCYIJGIGSDJQQ-GSVOUGTGSA-N
D2P

wwPDB Information

Atom count

12 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned