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APL : Summary

Code

APL

One-letter code

X

Molecule name

N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-benzyl-3,3,3-trifluoro-2,2-dihydroxypropyl]acetamide
OpenEye OEToolkits 1.5.0 N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenyl-butan-2-yl]ethanamide

Formula

C12 H14 F3 N O3

Formal charge

0

Molecular weight

277.24 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(F)C(O)(O)C(NC(=O)C)Cc1ccccc1
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccccc1)C(O)(O)C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccccc1)C(C(F)(F)F)(O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1ccccc1)C(C(F)(F)F)(O)O

IUPAC InChI

InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1

IUPAC InChI key

NETPVFJEHOGNPJ-JTQLQIEISA-N
APL

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned