Chemical Components in the PDB

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WC6 : Summary

Code

WC6

One-letter code

X

Molecule name

1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
OpenEye OEToolkits 2.0.7 1-(3-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone

Formula

C10 H8 F N3 O

Formal charge

0

Molecular weight

205.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cn1cncn1)c1cccc(F)c1
SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)Cn2cncn2
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)C(=O)Cn2cncn2
Canonical SMILES CACTVS 3.385 Fc1cccc(c1)C(=O)Cn2cncn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)C(=O)Cn2cncn2

IUPAC InChI

InChI=1S/C10H8FN3O/c11-9-3-1-2-8(4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2

IUPAC InChI key

NXZHGODCACTDHZ-UHFFFAOYSA-N
WC6

wwPDB Information

Atom count

23 (15 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