Chemical Components in the PDB

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09K : Summary

Code

09K

One-letter code

X

Molecule name

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
OpenEye OEToolkits 1.7.2 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(trifluoromethyloxy)phenyl]ethanamide

Formula

C15 H14 F3 N3 O2

Formal charge

0

Molecular weight

325.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2)C3CC3
SMILES CACTVS 3.370 FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2)C3CC3)cc1
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)Oc1ccc(CC(=O)Nc2[nH]nc(c2)C3CC3)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1CC(=O)Nc2cc(n[nH]2)C3CC3)OC(F)(F)F

IUPAC InChI

InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)

IUPAC InChI key

YFXWYMXXKFMSOB-UHFFFAOYSA-N
09K

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

2011-07-05

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned