Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N5T : Summary

Code

N5T

One-letter code

X

Molecule name

(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
OpenEye OEToolkits 1.5.0 (2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

Formula

C19 H18 F2 N2 O

Formal charge

0

Molecular weight

328.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C)N2CC(=CC2c1ccccc1)c3cc(F)ccc3F
SMILES CACTVS 3.341 CN(C)C(=O)N1CC(=C[CH]1c2ccccc2)c3cc(F)ccc3F
SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)N1CC(=CC1c2ccccc2)c3cc(ccc3F)F
Canonical SMILES CACTVS 3.341 CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(F)ccc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)C(=O)N1CC(=C[C@H]1c2ccccc2)c3cc(ccc3F)F

IUPAC InChI

InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1

IUPAC InChI key

WFFMEXQHWXEKBV-SFHVURJKSA-N
N5T

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned