Chemical Components in the PDB

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KK7 : Summary

Code

KK7

One-letter code

X

Molecule name

N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Formula

C15 H13 N5 O

Formal charge

0

Molecular weight

279.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3nc(C(Nc2cc(c1n(cnn1)C)ccc2)=O)ccc3
SMILES CACTVS 3.385 Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3
Canonical SMILES CACTVS 3.385 Cn1cnnc1c2cccc(NC(=O)c3ccccn3)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cnnc1c2cccc(c2)NC(=O)c3ccccn3

IUPAC InChI

InChI=1S/C15H13N5O/c1-20-10-17-19-14(20)11-5-4-6-12(9-11)18-15(21)13-7-2-3-8-16-13/h2-10H,1H3,(H,18,21)

IUPAC InChI key

KMUXXLWWJGMJFW-UHFFFAOYSA-N
KK7

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-13

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned



KK7 : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 5.507 0.562 0.613
2 C02 C C2 N Y N 0 6.139 -0.606 0.217
3 N03 N N1 N Y N 0 4.205 0.701 0.486
4 C04 C C3 N Y N 0 3.448 -0.263 -0.022
5 C05 C C4 N Y N 0 4.016 -1.464 -0.441
6 C06 C C5 N Y N 0 5.386 -1.638 -0.319
7 C07 C C6 N N N 0 1.986 -0.06 -0.146
8 N08 N N2 N N N 0 1.43 1.099 0.257
9 C09 C C7 N Y N 0 0.066 1.329 0.051
10 C10 C C8 N Y N 0 -0.836 0.28 0.143
11 C11 C C9 N Y N 0 -2.195 0.516 -0.063
12 C12 C C10 N Y N 0 -2.638 1.805 -0.36
13 C13 C C11 N Y N 0 -1.733 2.842 -0.45
14 C14 C C12 N Y N 0 -0.386 2.611 -0.241
15 O15 O O1 N N N 0 1.288 -0.94 -0.611
16 C16 C C13 N Y N 0 -3.164 -0.599 0.034
17 N17 N N3 N Y N 0 -4.517 -0.488 0.201
18 C18 C C14 N Y N 0 -4.992 -1.763 0.233
19 N19 N N4 N Y N 0 -3.97 -2.565 0.092
20 N20 N N5 N Y N 0 -2.888 -1.882 -0.031
21 C21 C C15 N N N 0 -5.295 0.747 0.321
22 H1 H H1 N N N 0 6.09 1.366 1.036
23 H2 H H2 N N N 0 7.209 -0.711 0.326
24 H3 H H3 N N N 0 3.399 -2.247 -0.854
25 H4 H H4 N N N 0 5.856 -2.558 -0.635
26 H5 H H5 N N N 0 1.975 1.774 0.691
27 H6 H H6 N N N 0 -0.488 -0.715 0.374
28 H7 H H7 N N N 0 -3.69 1.991 -0.521
29 H8 H H8 N N N 0 -2.078 3.839 -0.681
30 H9 H H9 N N N 0 0.317 3.428 -0.308
31 H10 H H10 N N N 0 -6.024 -2.058 0.353
32 H11 H H11 N N N 0 -5.524 1.131 -0.673
33 H12 H H12 N N N 0 -6.224 0.542 0.854
34 H13 H H13 N N N 0 -4.716 1.489 0.873



KK7 : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 N03 C N doub 1.32 N Y
2 C01 C02 C C sing 1.39 N Y
3 N03 C04 N C sing 1.33 N Y
4 C02 C06 C C doub 1.39 N Y
5 O15 C07 O C doub 1.22 N N
6 C04 C07 C C sing 1.48 N N
7 C04 C05 C C doub 1.39 N Y
8 C06 C05 C C sing 1.39 N Y
9 C07 N08 C N sing 1.35 N N
10 N08 C09 N C sing 1.4 N N
11 C14 C09 C C doub 1.39 N Y
12 C14 C13 C C sing 1.38 N Y
13 C09 C10 C C sing 1.39 N Y
14 C13 C12 C C doub 1.38 N Y
15 C10 C11 C C doub 1.39 N Y
16 C12 C11 C C sing 1.39 N Y
17 C11 C16 C C sing 1.48 N N
18 C16 N17 C N sing 1.37 N Y
19 C16 N20 C N doub 1.31 N Y
20 C21 N17 C N sing 1.46 N N
21 N17 C18 N C sing 1.36 N Y
22 N20 N19 N N sing 1.29 N Y
23 C18 N19 C N doub 1.31 N Y
24 C01 H1 C H sing 1.08 N N
25 C02 H2 C H sing 1.08 N N
26 C05 H3 C H sing 1.08 N N
27 C06 H4 C H sing 1.08 N N
28 N08 H5 N H sing 0.97 N N
29 C10 H6 C H sing 1.08 N N
30 C12 H7 C H sing 1.08 N N
31 C13 H8 C H sing 1.08 N N
32 C14 H9 C H sing 1.08 N N
33 C18 H10 C H sing 1.08 N N
34 C21 H11 C H sing 1.09 N N
35 C21 H12 C H sing 1.09 N N
36 C21 H13 C H sing 1.09 N N



KK7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KK7 6e2m Open in New Window Bound ligand 2 1