Chemical Components in the PDB

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HKM : Summary

Code

HKM

One-letter code

X

Molecule name

2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl}oxy)benzonitrile
OpenEye OEToolkits 2.0.6 2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyridin-3-yl]oxybenzenecarbonitrile

Formula

C16 H12 N4 O S

Formal charge

0

Molecular weight

308.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(C#N)cc1)Oc2cccnc2Nc3nc(C)cs3
SMILES CACTVS 3.385 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1
SMILES OpenEye OEToolkits 2.0.6 Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N
Canonical SMILES CACTVS 3.385 Cc1csc(Nc2ncccc2Oc3ccccc3C#N)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1csc(n1)Nc2c(cccn2)Oc3ccccc3C#N

IUPAC InChI

InChI=1S/C16H12N4OS/c1-11-10-22-16(19-11)20-15-14(7-4-8-18-15)21-13-6-3-2-5-12(13)9-17/h2-8,10H,1H3,(H,18,19,20)

IUPAC InChI key

KPJJEXKLZAXHEE-UHFFFAOYSA-N
HKM

wwPDB Information

Atom count

34 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-09

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned



HKM : 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 C18 C C1 N Y N 0 -4.901 0.434 -1.725
2 C13 C C2 N Y N 0 -0.844 -0.588 -0.254
3 C12 C C3 N Y N 0 -1.583 -1.748 -0.073
4 C17 C C4 N Y N 0 -3.52 0.412 -1.727
5 C16 C C5 N Y N 0 -2.82 0.608 -0.546
6 C15 C C6 N N N 0 -2.809 1.033 1.874
7 C11 C C7 N Y N 0 -0.907 -2.925 0.218
8 C10 C C8 N Y N 0 0.47 -2.908 0.318
9 C8 C C9 N Y N 0 0.546 -0.646 -0.137
10 N2 N N1 N Y N 0 3.48 1.472 -0.347
11 C6 C C10 N N N 0 5.813 2.323 -0.343
12 C1 C C11 N Y N 0 2.684 0.458 -0.2
13 C4 C C12 N Y N 0 5.083 -0.024 0.079
14 C19 C C13 N Y N 0 -5.597 0.657 -0.548
15 C20 C C14 N Y N 0 -4.917 0.854 0.635
16 C21 C C15 N Y N 0 -3.521 0.828 0.649
17 C3 C C16 N Y N 0 4.773 1.242 -0.202
18 S5 S S1 N Y N 0 3.586 -0.95 0.155
19 N7 N N2 N N N 0 1.303 0.51 -0.315
20 N9 N N3 N Y N 0 1.15 -1.79 0.142
21 O14 O O1 N N N 0 -1.463 0.586 -0.546
22 N22 N N4 N N N 0 -2.244 1.195 2.846
23 H1 H H1 N N N 0 -5.442 0.281 -2.647
24 H2 H H2 N N N 0 -2.66 -1.736 -0.157
25 H3 H H3 N N N 0 -2.984 0.243 -2.649
26 H4 H H4 N N N 0 -1.452 -3.846 0.365
27 H5 H H5 N N N 0 0.999 -3.822 0.545
28 H6 H H6 N N N 0 5.988 2.789 0.627
29 H7 H H7 N N N 0 6.742 1.887 -0.71
30 H8 H H8 N N N 0 5.461 3.076 -1.049
31 H9 H H9 N N N 0 6.078 -0.414 0.233
32 H10 H H10 N N N 0 -6.676 0.677 -0.558
33 H11 H H11 N N N 0 -5.464 1.028 1.55
34 H12 H H12 N N N 0 0.864 1.35 -0.52



HKM : 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 C6 C3 C C sing 1.51 N N
2 C3 N2 C N sing 1.32 N Y
3 C3 C4 C C doub 1.33 N Y
4 N2 C1 N C doub 1.3 N Y
5 C4 S5 C S sing 1.76 N Y
6 N22 C15 N C trip 1.14 N N
7 C1 N7 C N sing 1.39 N N
8 C1 S5 C S sing 1.71 N Y
9 C15 C21 C C sing 1.43 N N
10 N7 C8 N C sing 1.39 N N
11 C21 C20 C C doub 1.4 N Y
12 C21 C16 C C sing 1.4 N Y
13 C20 C19 C C sing 1.38 N Y
14 O14 C16 O C sing 1.36 N N
15 O14 C13 O C sing 1.36 N N
16 C16 C17 C C doub 1.39 N Y
17 C19 C18 C C doub 1.39 N Y
18 C17 C18 C C sing 1.38 N Y
19 C8 C13 C C doub 1.4 N Y
20 C8 N9 C N sing 1.32 N Y
21 C13 C12 C C sing 1.39 N Y
22 N9 C10 N C doub 1.32 N Y
23 C12 C11 C C doub 1.39 N Y
24 C10 C11 C C sing 1.38 N Y
25 C18 H1 C H sing 1.08 N N
26 C12 H2 C H sing 1.08 N N
27 C17 H3 C H sing 1.08 N N
28 C11 H4 C H sing 1.08 N N
29 C10 H5 C H sing 1.08 N N
30 C6 H6 C H sing 1.09 N N
31 C6 H7 C H sing 1.09 N N
32 C6 H8 C H sing 1.09 N N
33 C4 H9 C H sing 1.08 N N
34 C19 H10 C H sing 1.08 N N
35 C20 H11 C H sing 1.08 N N
36 N7 H12 N H sing 0.97 N N



HKM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HKM 6e0e Open in New Window Bound ligand 1 1