Chemical Components in the PDB

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A26 : Summary

Code

A26

One-letter code

X

Molecule name

(2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

Synonyms

ANTIPROLIFERATIVE AGENT A771726

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
OpenEye OEToolkits 1.7.6 (Z)-2-cyano-3-oxidanyl-N-[4-(trifluoromethyl)phenyl]but-2-enamide

Formula

C12 H9 F3 N2 O2

Formal charge

0

Molecular weight

270.207 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)C(F)(F)F)C(/C#N)=C(\O)C
SMILES CACTVS 3.370 CC(O)=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(=C(C#N)C(=O)Nc1ccc(cc1)C(F)(F)F)O
Canonical SMILES CACTVS 3.370 CC(/O)=C(C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C(=C(\C#N)/C(=O)Nc1ccc(cc1)C(F)(F)F)/O

IUPAC InChI

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-

IUPAC InChI key

UTNUDOFZCWSZMS-YFHOEESVSA-N
A26

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-01

Last modified at

2012-07-10

Status

Released

Obsoleted

Not Assigned