Chemical Components in the PDB

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1Y2 : Summary

Code

1Y2

One-letter code

X

Molecule name

(2S)-amino(4,4-difluorocyclohexyl)ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-amino(4,4-difluorocyclohexyl)ethanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-2-[4,4-bis(fluoranyl)cyclohexyl]ethanoic acid

Formula

C8 H13 F2 N O2

Formal charge

0

Molecular weight

193.191 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1(F)CCC(C(C(=O)O)N)CC1
SMILES CACTVS 3.385 N[CH](C1CCC(F)(F)CC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1C(C(=O)O)N)(F)F
Canonical SMILES CACTVS 3.385 N[C@@H](C1CCC(F)(F)CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1[C@@H](C(=O)O)N)(F)F

IUPAC InChI

InChI=1S/C8H13F2NO2/c9-8(10)3-1-5(2-4-8)6(11)7(12)13/h5-6H,1-4,11H2,(H,12,13)/t6-/m0/s1

IUPAC InChI key

HOACGGSRPGHQFC-LURJTMIESA-N

Is part of

1AQ
1Y2

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-30

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned