Chemical Components in the PDB

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K0M : Summary

Code

K0M

One-letter code

X

Molecule name

3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1,2-oxazole-5-carboxamide
OpenEye OEToolkits 2.0.6 3-methyl-~{N}-(1-methylpyrazol-3-yl)-1,2-oxazole-5-carboxamide

Formula

C9 H10 N4 O2

Formal charge

0

Molecular weight

206.201 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c1nn(cc1)C)C(c2onc(C)c2)=O
SMILES CACTVS 3.385 Cn1ccc(NC(=O)c2onc(C)c2)n1
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(on1)C(=O)Nc2ccn(n2)C
Canonical SMILES CACTVS 3.385 Cn1ccc(NC(=O)c2onc(C)c2)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(on1)C(=O)Nc2ccn(n2)C

IUPAC InChI

InChI=1S/C9H10N4O2/c1-6-5-7(15-12-6)9(14)10-8-3-4-13(2)11-8/h3-5H,1-2H3,(H,10,11,14)

IUPAC InChI key

DMCIRIFKONIQNK-UHFFFAOYSA-N
K0M

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



K0M : Atoms of Molecule

Total Number of Atoms: 25
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 -0.512 0.551 -0.002
2 N3 N N2 N Y N 0 -2.886 1.006 0.002
3 C4 C C1 N N N 0 0.445 -0.398 0.0
4 C5 C C2 N Y N 0 -1.863 0.184 -0.001
5 C6 C C3 N Y N 0 -2.361 -1.13 -0.004
6 C7 C C4 N Y N 0 -3.711 -1.061 -0.003
7 C8 C C5 N N N 0 -5.428 0.767 0.004
8 N N N3 N Y N 0 3.575 1.234 -0.002
9 C C C6 N N N 0 5.512 -0.364 0.002
10 O O O1 N Y N 0 2.366 1.24 -0.002
11 C1 C C7 N Y N 0 4.057 0.025 0.001
12 C2 C C8 N Y N 0 2.948 -0.85 0.002
13 C3 C C9 N Y N 0 1.868 -0.011 0.0
14 N2 N N4 N Y N 0 -4.06 0.242 0.001
15 O1 O O2 N N N 0 0.134 -1.574 0.002
16 H1 H H1 N N N 0 -0.264 1.489 0.001
17 H2 H H2 N N N 0 -1.77 -2.033 -0.007
18 H3 H H3 N N N 0 -4.391 -1.901 -0.004
19 H4 H H4 N N N 0 -5.769 0.9 -1.023
20 H5 H H5 N N N 0 -6.086 0.065 0.517
21 H6 H H6 N N N 0 -5.448 1.727 0.52
22 H7 H H7 N N N 0 5.863 -0.456 1.03
23 H8 H H8 N N N 0 5.634 -1.319 -0.51
24 H9 H H9 N N N 0 6.094 0.401 -0.513
25 H10 H H10 N N N 0 2.953 -1.93 0.004



K0M : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C C1 C C sing 1.51 N N
2 C2 C1 C C sing 1.41 N Y
3 C2 C3 C C doub 1.37 N Y
4 C1 N C N doub 1.3 N Y
5 O1 C4 O C doub 1.22 N N
6 C3 O C O sing 1.35 N Y
7 C3 C4 C C sing 1.47 N N
8 N O N O sing 1.21 N Y
9 C4 N1 C N sing 1.35 N N
10 N1 C5 N C sing 1.4 N N
11 C6 C5 C C sing 1.41 N Y
12 C6 C7 C C doub 1.35 N Y
13 C5 N3 C N doub 1.31 N Y
14 C7 N2 C N sing 1.35 N Y
15 N3 N2 N N sing 1.4 N Y
16 N2 C8 N C sing 1.47 N N
17 N1 H1 N H sing 0.97 N N
18 C6 H2 C H sing 1.08 N N
19 C7 H3 C H sing 1.08 N N
20 C8 H4 C H sing 1.09 N N
21 C8 H5 C H sing 1.09 N N
22 C8 H6 C H sing 1.09 N N
23 C H7 C H sing 1.09 N N
24 C H8 C H sing 1.09 N N
25 C H9 C H sing 1.09 N N
26 C2 H10 C H sing 1.08 N N



K0M : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
K0M 5qjd Open in New Window Bound ligand 2 1
K0M 5s4s Open in New Window Bound ligand 4 1