Chemical Components in the PDB

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K94 : Summary

Code

K94

One-letter code

X

Molecule name

4-(difluoromethyl)-L-leucine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(difluoromethyl)-L-leucine
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-5,5-bis(fluoranyl)-4,4-dimethyl-pentanoic acid

Formula

C7 H13 F2 N O2

Formal charge

0

Molecular weight

181.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CC(C)(C)C(F)F
SMILES CACTVS 3.385 CC(C)(C[CH](N)C(O)=O)C(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(C)(CC(C(=O)O)N)C(F)F
Canonical SMILES CACTVS 3.385 CC(C)(C[C@H](N)C(O)=O)C(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C[C@@H](C(=O)O)N)C(F)F

IUPAC InChI

InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1

IUPAC InChI key

HRFIMCJTDKEPPV-BYPYZUCNSA-N
K94

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-12

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned