Chemical Components in the PDB

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S8P : Summary

Code

S8P

One-letter code

X

Molecule name

5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-methyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,2-thiazole-3-carboxamide

Formula

C10 H14 N2 O2 S

Formal charge

0

Molecular weight

226.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1snc(c1)C(=O)NC[CH]2CCCO2
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ns1)C(=O)NCC2CCCO2
Canonical SMILES CACTVS 3.385 Cc1snc(c1)C(=O)NC[C@@H]2CCCO2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ns1)C(=O)NC[C@@H]2CCCO2

IUPAC InChI

InChI=1S/C10H14N2O2S/c1-7-5-9(12-15-7)10(13)11-6-8-3-2-4-14-8/h5,8H,2-4,6H2,1H3,(H,11,13)/t8-/m0/s1

IUPAC InChI key

PYHOSVJXCWPVCG-QMMMGPOBSA-N
S8P

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-05

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned



S8P : Atoms of Molecule

Total Number of Atoms: 29
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 0.691 -0.302 -0.213
2 C4 C C1 N N N 0 -0.454 -0.977 0.014
3 C5 C C2 N N N 0 1.974 -1.008 -0.185
4 C6 C C3 S N N 0 3.106 -0.019 -0.472
5 C7 C C4 N N N 0 4.462 -0.756 -0.533
6 C8 C C5 N N N 0 5.456 0.231 0.12
7 N N N2 N Y N 0 -1.832 1.013 -0.267
8 C C C6 N N N 0 -5.466 -0.406 0.311
9 O O O1 N N N 0 -0.421 -2.169 0.248
10 C1 C C7 N Y N 0 -4.007 -0.074 0.126
11 C2 C C8 N Y N 0 -2.959 -0.921 0.209
12 C3 C C9 N Y N 0 -1.749 -0.267 -0.02
13 C9 C C10 N N N 0 4.582 1.447 0.498
14 O1 O O2 N N N 0 3.242 0.92 0.617
15 S S S1 N Y N 0 -3.328 1.462 -0.234
16 H1 H H1 N N N 0 0.664 0.649 -0.4
17 H2 H H2 N N N 0 2.122 -1.453 0.799
18 H3 H H3 N N N 0 1.975 -1.791 -0.943
19 H4 H H4 N N N 0 2.919 0.51 -1.407
20 H5 H H5 N N N 0 4.417 -1.685 0.035
21 H6 H H6 N N N 0 4.742 -0.955 -1.567
22 H7 H H7 N N N 0 5.902 -0.211 1.011
23 H8 H H8 N N N 0 6.23 0.52 -0.591
24 H9 H H9 N N N 0 -5.735 -0.287 1.361
25 H10 H H10 N N N 0 -6.071 0.265 -0.298
26 H11 H H11 N N N 0 -5.645 -1.436 0.005
27 H12 H H12 N N N 0 -3.047 -1.975 0.426
28 H14 H H14 N N N 0 4.623 2.202 -0.287
29 H13 H H13 N N N 0 4.91 1.869 1.448



S8P : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.54 N N
2 C9 O1 C O sing 1.44 N N
3 C8 C7 C C sing 1.55 N N
4 O1 C6 O C sing 1.44 N N
5 C7 C6 C C sing 1.54 N N
6 C6 C5 C C sing 1.53 N N
7 C5 N1 C N sing 1.46 N N
8 N1 C4 N C sing 1.35 N N
9 C4 O C O doub 1.22 N N
10 C4 C3 C C sing 1.48 N N
11 N C3 N C doub 1.31 N Y
12 N S N S sing 1.56 N Y
13 C3 C2 C C sing 1.39 N Y
14 S C1 S C sing 1.72 N Y
15 C2 C1 C C doub 1.35 N Y
16 C1 C C C sing 1.51 N N
17 N1 H1 N H sing 0.97 N N
18 C5 H2 C H sing 1.09 N N
19 C5 H3 C H sing 1.09 N N
20 C6 H4 C H sing 1.09 N N
21 C7 H5 C H sing 1.09 N N
22 C7 H6 C H sing 1.09 N N
23 C8 H7 C H sing 1.09 N N
24 C8 H8 C H sing 1.09 N N
25 C H9 C H sing 1.09 N N
26 C H10 C H sing 1.09 N N
27 C H11 C H sing 1.09 N N
28 C2 H12 C H sing 1.08 N N
29 C9 H13 C H sing 1.09 N N
30 C9 H14 C H sing 1.09 N N



S8P : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
S8P 5r8o Open in New Window Bound ligand 1 1