|
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
|
|
Formula
|
C27 H31 N3 O2
|
Formal charge
|
0
|
Molecular weight
|
429.554 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|