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D8A : Summary

Code

D8A

One-letter code

X

Molecule name

(1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol
OpenEye OEToolkits 2.0.6 (1~{R},2~{S},3~{R},4~{R})-3-azanyl-4-cyclohexyl-cyclopentane-1,2-diol

Formula

C11 H21 N O2

Formal charge

0

Molecular weight

199.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2C(C1C(C(C(C1)O)O)N)CCCC2
SMILES CACTVS 3.385 N[CH]1[CH](O)[CH](O)C[CH]1C2CCCCC2
SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)C2CC(C(C2N)O)O
Canonical SMILES CACTVS 3.385 N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCC(CC1)[C@H]2C[C@H]([C@H]([C@@H]2N)O)O

IUPAC InChI

InChI=1S/C11H21NO2/c12-10-8(6-9(13)11(10)14)7-4-2-1-3-5-7/h7-11,13-14H,1-6,12H2/t8-,9-,10-,11-/m1/s1

IUPAC InChI key

CZPCDIVNIKVJDW-GWOFURMSSA-N
D8A

wwPDB Information

Atom count

35 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-23

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned