Chemical Components in the PDB

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MI0 : Summary

Code

MI0

One-letter code

X

Molecule name

(3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4S)-4-amino-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methylpentanamide (non-preferred name)
OpenEye OEToolkits 1.7.0 (3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide

Formula

C12 H22 F2 N2 O2

Formal charge

0

Molecular weight

264.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC)C(F)(F)C(O)C(N)CC1CCCCC1
SMILES CACTVS 3.370 CNC(=O)C(F)(F)[CH](O)[CH](N)CC1CCCCC1
SMILES OpenEye OEToolkits 1.7.0 CNC(=O)C(C(C(CC1CCCCC1)N)O)(F)F
Canonical SMILES CACTVS 3.370 CNC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.7.0 CNC(=O)C([C@@H]([C@H](CC1CCCCC1)N)O)(F)F

IUPAC InChI

InChI=1S/C12H22F2N2O2/c1-16-11(18)12(13,14)10(17)9(15)7-8-5-3-2-4-6-8/h8-10,17H,2-7,15H2,1H3,(H,16,18)/t9-,10+/m0/s1

IUPAC InChI key

ZJXKKRMJDAUFQJ-VHSXEESVSA-N
MI0

wwPDB Information

Atom count

40 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-09

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned