Chemical Components in the PDB

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2T1 : Summary

Code

2T1

One-letter code

X

Molecule name

2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[({4-[2-(trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.0 2-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]carbonylamino]benzoic acid

Formula

C20 H19 F3 N2 O3

Formal charge

0

Molecular weight

392.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccccc1C(=O)O)N3CCC(c2ccccc2C(F)(F)F)CC3
SMILES CACTVS 3.341 OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F
Canonical SMILES CACTVS 3.341 OC(=O)c1ccccc1NC(=O)N2CCC(CC2)c3ccccc3C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C2CCN(CC2)C(=O)Nc3ccccc3C(=O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)

IUPAC InChI key

MEAQCLPMSVEOQF-UHFFFAOYSA-N
2T1

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned