Chemical Components in the PDB

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WCT : Summary

Code

WCT

One-letter code

X

Molecule name

3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
OpenEye OEToolkits 2.0.7 3-methyl-~{N}-[(3~{S})-4,4,4-tris(fluoranyl)-3-oxidanyl-butyl]-1,2-oxazole-5-carboxamide

Formula

C9 H11 F3 N2 O3

Formal charge

0

Molecular weight

252.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC(O)C(F)(F)F)c1cc(C)no1
SMILES CACTVS 3.385 Cc1cc(on1)C(=O)NCC[CH](O)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(on1)C(=O)NCCC(C(F)(F)F)O
Canonical SMILES CACTVS 3.385 Cc1cc(on1)C(=O)NCC[C@H](O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(on1)C(=O)NCC[C@@H](C(F)(F)F)O

IUPAC InChI

InChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1

IUPAC InChI key

UFYWGEDIOOTKBU-ZETCQYMHSA-N
WCT

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned