Chemical Components in the PDB

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GYX : Summary

Code

GYX

One-letter code

X

Molecule name

N-[(3-acetamidophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(3-acetamidophenyl)methyl]-1-[(1~{R})-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

Formula

C27 H31 N3 O2

Formal charge

0

Molecular weight

429.554 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@@H](N1CCC(CC1)C(=O)NCc2cccc(NC(C)=O)c2)c3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1cccc2c1cccc2)N3CCC(CC3)C(=O)NCc4cccc(c4)NC(=O)C

IUPAC InChI

InChI=1S/C27H31N3O2/c1-19(25-12-6-9-22-8-3-4-11-26(22)25)30-15-13-23(14-16-30)27(32)28-18-21-7-5-10-24(17-21)29-20(2)31/h3-12,17,19,23H,13-16,18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1

IUPAC InChI key

YQRGVYYHRJBSOR-LJQANCHMSA-N
GYX

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-09

Last modified at

2020-10-30

Status

Released

Obsoleted

Not Assigned