Chemical Components in the PDB

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HM5 : Summary

Code

HM5

One-letter code

X

Molecule name

3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide
OpenEye OEToolkits 1.5.0 3-(2,2-dimethylpropanoylamino)-N-(1,3-thiazol-2-yl)pyridine-2-carboxamide

Formula

C14 H16 N4 O2 S

Formal charge

0

Molecular weight

304.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ncccc1NC(=O)C(C)(C)C)Nc2nccs2
SMILES CACTVS 3.341 CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc2sccn2
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc2nccs2
Canonical SMILES CACTVS 3.341 CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc2sccn2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)Nc1cccnc1C(=O)Nc2nccs2

IUPAC InChI

InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

IUPAC InChI key

CAVCWRXFMNCBCM-UHFFFAOYSA-N
HM5

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



HM5 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S S S N Y N 0 3.554 1.545 9.111
2 N1 N N1 N Y N 0 2.056 0.269 7.434
3 N2 N N2 N N N 0 3.922 1.487 6.516
4 N3 N N3 N Y N 0 6.05 1.961 4.94
5 N4 N N4 N N N 0 3.365 2.061 2.411
6 C1 C C1 N Y N 0 2.217 0.669 9.733
7 C2 C C2 N Y N 0 1.541 0.058 8.698
8 C3 C C3 N Y N 0 3.089 1.023 7.565
9 C4 C C4 N N N 0 3.81 1.236 5.141
10 C5 C C5 N Y N 0 4.857 1.829 4.319
11 C6 C C6 N Y N 0 7.049 2.507 4.211
12 C7 C C7 N Y N 0 6.911 2.926 2.897
13 C8 C C8 N Y N 0 5.667 2.774 2.293
14 C9 C C9 N Y N 0 4.634 2.218 3.02
15 C10 C C10 N N N 0 2.994 2.404 1.115
16 C11 C C11 N N N 0 1.512 2.082 0.8
17 C12 C C12 N N N 0 0.602 2.861 1.769
18 C13 C C13 N N N 0 1.244 0.58 0.986
19 C14 C C14 N N N 0 1.169 2.509 -0.636
20 O1 O O1 N N N 0 2.915 0.537 4.647
21 O2 O O2 N N N 0 3.724 2.912 0.266
22 HN2 H HN2 N N N 0 4.701 2.077 6.797
23 HN4 H HN4 N N N 0 2.656 1.645 3.01
24 H1 H H1 N N N 0 1.996 0.644 10.791
25 H2 H H2 N N N 0 0.659 -0.557 8.812
26 H6 H H6 N N N 0 7.998 2.604 4.727
27 H7 H H7 N N N 0 7.745 3.358 2.357
28 H8 H H8 N N N 0 5.53 3.093 1.264
29 H121 H 1H12 N N N 0 0.805 2.588 2.811
30 H122 H 2H12 N N N 0 -0.457 2.659 1.572
31 H123 H 3H12 N N N 0 0.756 3.943 1.676
32 H131 H 1H13 N N N 0 1.554 0.248 1.984
33 H132 H 2H13 N N N 0 1.788 -0.029 0.257
34 H133 H 3H13 N N N 0 0.179 0.351 0.87
35 H141 H 1H14 N N N 0 1.425 3.561 -0.803
36 H142 H 2H14 N N N 0 0.1 2.384 -0.841
37 H143 H 3H14 N N N 0 1.713 1.92 -1.382



HM5 : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S C3 S C sing 1.7 N Y
2 S C1 S C sing 1.72 N Y
3 N1 C3 N C doub 1.29 N Y
4 N1 C2 N C sing 1.38 N Y
5 N2 C4 N C sing 1.4 N N
6 N2 C3 N C sing 1.42 N N
7 N2 HN2 N H sing 1.02 N N
8 N3 C6 N C doub 1.35 N Y
9 N3 C5 N C sing 1.35 N Y
10 N4 C9 N C sing 1.42 N N
11 N4 C10 N C sing 1.39 N N
12 N4 HN4 N H sing 1.02 N N
13 C1 C2 C C doub 1.38 N Y
14 C1 H1 C H sing 1.08 N N
15 C2 H2 C H sing 1.08 N N
16 C4 C5 C C sing 1.46 N N
17 C4 O1 C O doub 1.24 N N
18 C5 C9 C C doub 1.37 N Y
19 C6 C7 C C sing 1.39 N Y
20 C6 H6 C H sing 1.08 N N
21 C7 C8 C C doub 1.39 N Y
22 C7 H7 C H sing 1.08 N N
23 C8 C9 C C sing 1.38 N Y
24 C8 H8 C H sing 1.09 N N
25 C10 O2 C O doub 1.23 N N
26 C10 C11 C C sing 1.55 N N
27 C11 C13 C C sing 1.54 N N
28 C11 C12 C C sing 1.54 N N
29 C11 C14 C C sing 1.54 N N
30 C12 H121 C H sing 1.1 N N
31 C12 H122 C H sing 1.1 N N
32 C12 H123 C H sing 1.1 N N
33 C13 H131 C H sing 1.1 N N
34 C13 H132 C H sing 1.09 N N
35 C13 H133 C H sing 1.1 N N
36 C14 H141 C H sing 1.1 N N
37 C14 H142 C H sing 1.1 N N
38 C14 H143 C H sing 1.1 N N



HM5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HM5 2nq7 Open in New Window Bound ligand 1 1