Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A4K : Summary

Code

A4K

One-letter code

X

Molecule name

(~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid

Formula

C15 H15 F3 O4

Formal charge

0

Molecular weight

316.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)CC(C1(C#CC(=CC(=O)O)C(F)(F)F)O)(C)C
Canonical SMILES CACTVS 3.385 CC1=CC(=O)CC(C)(C)[C@@]1(O)C#C\C(=C/C(O)=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)CC([C@]1(C#C/C(=C\C(=O)O)/C(F)(F)F)O)(C)C

IUPAC InChI

InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1

IUPAC InChI key

CQNKVZZCXKPIPC-DNGMOHDESA-N
A4K

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-15

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned