Chemical Components in the PDB

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KDS : Summary

Code

KDS

One-letter code

X

Molecule name

4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
OpenEye OEToolkits 2.0.6 4-(quinolin-3-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]piperidine-1-carboxamide

Formula

C23 H22 F3 N3 O2

Formal charge

0

Molecular weight

429.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c(ccc(NC(=O)N1CCC(CC1)Cc3cnc2ccccc2c3)c4)OC(F)(F)F
SMILES CACTVS 3.385 FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1ccc(NC(=O)N2CCC(CC2)Cc3cnc4ccccc4c3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cc(cn2)CC3CCN(CC3)C(=O)Nc4ccc(cc4)OC(F)(F)F

IUPAC InChI

InChI=1S/C23H22F3N3O2/c24-23(25,26)31-20-7-5-19(6-8-20)28-22(30)29-11-9-16(10-12-29)13-17-14-18-3-1-2-4-21(18)27-15-17/h1-8,14-16H,9-13H2,(H,28,30)

IUPAC InChI key

QEMFEXNNXOLBRG-UHFFFAOYSA-N
KDS

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-26

Last modified at

2019-11-15

Status

Released

Obsoleted

Not Assigned