Chemical Components in the PDB

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H95 : Summary

Code

H95

One-letter code

X

Molecule name

(2~{S},5~{R})-hexane-2,5-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},5~{R})-hexane-2,5-diol

Formula

C6 H14 O2

Formal charge

0

Molecular weight

118.174 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)CC[CH](C)O
SMILES OpenEye OEToolkits 2.0.6 CC(CCC(C)O)O
Canonical SMILES CACTVS 3.385 C[C@H](O)CC[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CC[C@H](C)O)O

IUPAC InChI

InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+

IUPAC InChI key

OHMBHFSEKCCCBW-OLQVQODUSA-N
H95

wwPDB Information

Atom count

22 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-30

Last modified at

2019-08-09

Status

Released

Obsoleted

Not Assigned