Chemical Components in the PDB

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5YS : Summary

Code

5YS

One-letter code

X

Molecule name

~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-piperidine-1-carboxamide

Formula

C20 H25 N3 O2

Formal charge

0

Molecular weight

339.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cccc(c1)[CH](C)NC(=O)N2CCC(CC2)c3ccncc3
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc(c1)OC)NC(=O)N2CCC(CC2)c3ccncc3
Canonical SMILES CACTVS 3.385 COc1cccc(c1)[C@@H](C)NC(=O)N2CCC(CC2)c3ccncc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1cccc(c1)OC)NC(=O)N2CCC(CC2)c3ccncc3

IUPAC InChI

InChI=1S/C20H25N3O2/c1-15(18-4-3-5-19(14-18)25-2)22-20(24)23-12-8-17(9-13-23)16-6-10-21-11-7-16/h3-7,10-11,14-15,17H,8-9,12-13H2,1-2H3,(H,22,24)/t15-/m1/s1

IUPAC InChI key

TUPUYLLHTGZRRB-OAHLLOKOSA-N
5YS

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-19

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned