Chemical Components in the PDB

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A1AP2 : Summary

Code

A1AP2

One-letter code

X

Molecule name

N-[(3S)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{S})-6-oxidanylidenepiperidin-3-yl]-1,3-thiazole-4-carboxamide

Formula

C9 H11 N3 O2 S

Formal charge

0

Molecular weight

225.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CCC(=O)NC1)c1cscn1
SMILES CACTVS 3.385 O=C1CC[CH](CN1)NC(=O)c2cscn2
SMILES OpenEye OEToolkits 2.0.7 c1c(ncs1)C(=O)NC2CCC(=O)NC2
Canonical SMILES CACTVS 3.385 O=C1CC[C@@H](CN1)NC(=O)c2cscn2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(ncs1)C(=O)N[C@H]2CCC(=O)NC2

IUPAC InChI

InChI=1S/C9H11N3O2S/c13-8-2-1-6(3-10-8)12-9(14)7-4-15-5-11-7/h4-6H,1-3H2,(H,10,13)(H,12,14)/t6-/m0/s1

IUPAC InChI key

MTDCJLXPYPQTPX-LURJTMIESA-N
A1AP2

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-29

Last modified at

2024-05-24

Status

Released

Obsoleted

Not Assigned