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



A1AP2 : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 3.526 0.795 -0.865
2 C4 C C1 N N N 0 4.301 0.052 -0.075
3 C5 C C2 N N N 0 2.08 0.643 -0.97
4 C6 C C3 N Y N 0 -2.254 0.094 0.087
5 C7 C C4 N Y N 0 -3.274 0.937 0.366
6 C8 C C5 N Y N 0 -3.919 -1.23 -0.551
7 N N N2 N N N 0 0.126 -0.453 0.015
8 C C C6 N N N 0 -0.84 0.436 0.316
9 O O O1 N N N 0 -0.545 1.522 0.777
10 C1 C C7 S N N 0 1.533 -0.112 0.242
11 C2 C C8 N N N 0 2.349 -1.396 0.431
12 C3 C C9 N N N 0 3.771 -1.013 0.842
13 N2 N N3 N Y N 0 -2.649 -1.081 -0.41
14 O1 O O2 N N N 0 5.498 0.246 -0.097
15 S S S1 N Y N 0 -4.748 0.171 -0.037
16 H6 H H1 N N N 0 3.95 1.484 -1.401
17 H8 H H2 N N N 0 1.617 1.628 -1.02
18 H7 H H3 N N N 0 1.841 0.085 -1.875
19 H9 H H4 N N N 0 -3.173 1.93 0.777
20 H10 H H5 N N N 0 -4.395 -2.119 -0.939
21 H H H6 N N N 0 -0.109 -1.319 -0.353
22 H1 H H7 N N N 0 1.621 0.511 1.132
23 H3 H H8 N N N 0 1.894 -2.01 1.209
24 H2 H H9 N N N 0 2.38 -1.953 -0.506
25 H5 H H10 N N N 0 4.412 -1.893 0.791
26 H4 H H11 N N N 0 3.763 -0.632 1.863



A1AP2 : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.22 N N
2 C N C N sing 1.35 N N
3 N C1 N C sing 1.47 N N
4 C1 C2 C C sing 1.53 N N
5 C2 C3 C C sing 1.53 N N
6 C3 C4 C C sing 1.5 N N
7 C4 O1 C O doub 1.21 N N
8 N1 C4 N C sing 1.33 N N
9 C5 N1 C N sing 1.46 N N
10 C1 C5 C C sing 1.53 N N
11 C6 C C C sing 1.47 N N
12 C6 C7 C C doub 1.35 N Y
13 C7 S C S sing 1.71 N Y
14 S C8 S C sing 1.71 N Y
15 C8 N2 C N doub 1.29 N Y
16 N2 C6 N C sing 1.34 N Y
17 N1 H6 N H sing 0.97 N N
18 C5 H8 C H sing 1.09 N N
19 C5 H7 C H sing 1.09 N N
20 C7 H9 C H sing 1.08 N N
21 C8 H10 C H sing 1.08 N N
22 N H N H sing 0.97 N N
23 C1 H1 C H sing 1.09 N N
24 C2 H3 C H sing 1.09 N N
25 C2 H2 C H sing 1.09 N N
26 C3 H5 C H sing 1.09 N N
27 C3 H4 C H sing 1.09 N N



A1AP2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1AP2 7h6o Open in New Window Bound ligand 1 1