Chemical Components in the PDB

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PIX : Summary

Code

PIX

One-letter code

X

Molecule name

4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
OpenEye OEToolkits 1.7.6 4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]piperidine-1-carboxylic acid

Formula

C19 H19 F3 N2 O3

Formal charge

0

Molecular weight

380.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O)O)CC3
SMILES CACTVS 3.370 OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)N1CCC(CC1)Cc2cccc(Oc3ccc(cn3)C(F)(F)F)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)Oc2ccc(cn2)C(F)(F)F)CC3CCN(CC3)C(=O)O

IUPAC InChI

InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)

IUPAC InChI key

KUEKMTNOUPAOBS-UHFFFAOYSA-N
PIX

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-11

Last modified at

2011-12-06

Status

Released

Obsoleted

Not Assigned