Chemical Components in the PDB

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A1AAU : Summary

Code

A1AAU

One-letter code

X

Molecule name

5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
OpenEye OEToolkits 2.0.7 5-[[2-[(2~{R},5~{S})-5-methyl-2-phenyl-piperidin-1-yl]-2-oxidanylidene-ethanoyl]amino]pyridine-3-carboxamide

Formula

C20 H22 N4 O3

Formal charge

0

Molecular weight

366.414 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O
SMILES CACTVS 3.385 C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3
Canonical SMILES CACTVS 3.385 C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CC[C@@H](N(C1)C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3

IUPAC InChI

InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1

IUPAC InChI key

WOYROHAMDDQRBO-SUMWQHHRSA-N
A1AAU

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-12-31

Last modified at

2024-04-19

Status

Released

Obsoleted

Not Assigned