Chemical Components in the PDB

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9GU : Summary

Code

9GU

One-letter code

X

Molecule name

(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
OpenEye OEToolkits 2.0.6 1,2,3-triazol-1-yl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

Formula

C14 H14 F3 N5 O

Formal charge

0

Molecular weight

325.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3
SMILES CACTVS 3.385 FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3
Canonical SMILES CACTVS 3.385 FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3

IUPAC InChI

InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2

IUPAC InChI key

HHQYTTYRIFYYCO-UHFFFAOYSA-N
9GU

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-20

Last modified at

2018-11-16

Status

Released

Obsoleted

Not Assigned