Chemical Components in the PDB

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YXY : Summary

Code

YXY

One-letter code

X

Molecule name

4,4-difluorocyclohexane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4-difluorocyclohexane-1-carboxamide
OpenEye OEToolkits 2.0.7 4,4-bis(fluoranyl)cyclohexane-1-carboxamide

Formula

C7 H11 F2 N O

Formal charge

0

Molecular weight

163.165 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1(F)CCC(CC1)C(N)=O
SMILES CACTVS 3.385 NC(=O)C1CCC(F)(F)CC1
SMILES OpenEye OEToolkits 2.0.7 C1CC(CCC1C(=O)N)(F)F
Canonical SMILES CACTVS 3.385 NC(=O)C1CCC(F)(F)CC1
Canonical SMILES OpenEye OEToolkits 2.0.7 C1CC(CCC1C(=O)N)(F)F

IUPAC InChI

InChI=1S/C7H11F2NO/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H2,10,11)

IUPAC InChI key

JKPXYSGFTYLPTJ-UHFFFAOYSA-N
YXY

wwPDB Information

Atom count

22 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-22

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned