Chemical Components in the PDB

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UCI : Summary

Code

UCI

One-letter code

X

Molecule name

(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
OpenEye OEToolkits 2.0.7 (3~{R},5~{S})-1-ethylsulfonyl-5-phenyl-~{N}-[4-(trifluoromethyloxy)phenyl]piperidine-3-carboxamide

Formula

C21 H23 F3 N2 O4 S

Formal charge

0

Molecular weight

456.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
SMILES CACTVS 3.385 CC[S](=O)(=O)N1C[CH](C[CH](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1CC(CC(C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3
Canonical SMILES CACTVS 3.385 CC[S](=O)(=O)N1C[C@@H](C[C@H](C1)c2ccccc2)C(=O)Nc3ccc(OC(F)(F)F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCS(=O)(=O)N1C[C@@H](C[C@H](C1)C(=O)Nc2ccc(cc2)OC(F)(F)F)c3ccccc3

IUPAC InChI

InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1

IUPAC InChI key

BGPUEQUEKKTRNM-IAGOWNOFSA-N
UCI

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-16

Last modified at

2023-05-05

Status

Released

Obsoleted

Not Assigned