Chemical Components in the PDB

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HKG : Summary

Code

HKG

One-letter code

X

Molecule name

1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1 -yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{4-[5-({3-[(2-methylpyridin-3-yl)oxy]-5-[(pyridin-2-yl)sulfanyl]pyridin-2-yl}amino)-1,2,4-thiadiazol-3-yl]piperidin-1-yl}ethan-1-one
OpenEye OEToolkits 2.0.6 1-[4-[5-[[3-(2-methylpyridin-3-yl)oxy-5-pyridin-2-ylsulfanyl-pyridin-2-yl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone

Formula

C25 H25 N7 O2 S2

Formal charge

0

Molecular weight

519.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(nc(Nc1ncc(cc1Oc2c(nccc2)C)Sc3ccccn3)sn4)C5CCN(CC5)C(C)=O
SMILES CACTVS 3.385 CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5
Canonical SMILES CACTVS 3.385 CC(=O)N1CCC(CC1)c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc5cccnc5C)n2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cccn1)Oc2cc(cnc2Nc3nc(ns3)C4CCN(CC4)C(=O)C)Sc5ccccn5

IUPAC InChI

InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)

IUPAC InChI key

WITGITFYEMHCEZ-UHFFFAOYSA-N
HKG

wwPDB Information

Atom count

61 (36 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

2020-06-17

Status

Released

Obsoleted

Not Assigned



HKG : Atoms of Molecule

Total Number of Atoms: 61
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 3.286 -0.343 0.013
2 N5 N N1 N Y N 0 -1.329 -0.815 -0.816
3 C13 C C2 N Y N 0 -1.72 5.67 -0.819
4 C12 C C3 N Y N 0 -1.643 4.522 -1.585
5 C16 C C4 N Y N 0 1.094 0.112 0.072
6 C15 C C5 N Y N 0 -2.261 4.464 1.067
7 C11 C C6 N Y N 0 -1.887 3.294 -0.989
8 C10 C C7 N Y N 0 -2.202 3.268 0.366
9 C22 C C8 N N N 0 5.301 -1.234 1.151
10 C6 C C9 N Y N 0 -2.461 -1.316 -1.275
11 C1 C C10 N Y N 0 -3.674 -0.702 -1.001
12 C4 C C11 N Y N 0 -1.302 0.284 -0.081
13 C21 C C12 N N N 0 4.723 -0.056 0.363
14 C2 C C13 N Y N 0 -3.69 0.46 -0.229
15 C3 C C14 N Y N 0 -2.483 0.958 0.237
16 N7 N N2 N N N 0 -0.08 0.775 0.382
17 S8 S S1 N N N 0 -5.177 -1.381 -1.62
18 O9 O O1 N N N 0 -2.449 2.088 0.993
19 N14 N N3 N Y N 0 -2.016 5.61 0.464
20 N17 N N4 N Y N 0 2.318 0.442 0.427
21 N19 N N5 N Y N 0 2.965 -1.372 -0.715
22 S20 S S2 N Y N 0 1.274 -1.317 -0.873
23 C23 C C15 N N N 0 6.751 -0.924 1.535
24 N24 N N6 N N N 0 7.501 -0.586 0.318
25 C25 C C16 N N N 0 6.984 0.472 -0.56
26 C26 C C17 N N N 0 5.531 0.147 -0.921
27 C27 C C18 N Y N 0 -5.749 -2.369 -0.278
28 N28 N N7 N Y N 0 -4.995 -2.508 0.802
29 C29 C C19 N Y N 0 -5.386 -3.239 1.829
30 C30 C C20 N Y N 0 -6.603 -3.89 1.812
31 C31 C C21 N Y N 0 -7.424 -3.77 0.698
32 C32 C C22 N Y N 0 -6.99 -2.992 -0.361
33 C33 C C23 N N N 0 8.643 -1.234 0.013
34 C34 C C24 N N N 0 9.1 -2.394 0.859
35 O35 O O2 N N N 0 9.302 -0.884 -0.943
36 C36 C C25 N N N 0 -2.595 4.45 2.537
37 H1 H H1 N N N 0 -1.531 6.629 -1.278
38 H2 H H2 N N N 0 -1.395 4.58 -2.634
39 H3 H H3 N N N 0 -1.834 2.381 -1.563
40 H4 H H4 N N N 0 4.711 -1.392 2.054
41 H5 H H5 N N N 0 5.272 -2.132 0.535
42 H6 H H6 N N N 0 -2.442 -2.215 -1.873
43 H7 H H7 N N N 0 4.775 0.848 0.971
44 H8 H H8 N N N 0 -4.62 0.959 0.0
45 H9 H H9 N N N 0 -0.055 1.581 0.922
46 H10 H H10 N N N 0 6.774 -0.08 2.225
47 H11 H H11 N N N 0 7.198 -1.798 2.009
48 H12 H H12 N N N 0 7.025 1.43 -0.041
49 H13 H H13 N N N 0 7.584 0.52 -1.468
50 H14 H H14 N N N 0 5.5 -0.765 -1.518
51 H15 H H15 N N N 0 5.104 0.971 -1.492
52 H16 H H16 N N N 0 -4.745 -3.33 2.693
53 H17 H H17 N N N 0 -6.914 -4.487 2.657
54 H18 H H18 N N N 0 -8.381 -4.269 0.66
55 H19 H H19 N N N 0 -7.605 -2.874 -1.241
56 H20 H H20 N N N 0 8.688 -3.321 0.459
57 H21 H H21 N N N 0 10.189 -2.446 0.847
58 H22 H H22 N N N 0 8.755 -2.255 1.883
59 H23 H H23 N N N 0 -3.673 4.541 2.665
60 H24 H H24 N N N 0 -2.254 3.514 2.978
61 H25 H H25 N N N 0 -2.098 5.286 3.03



HKG : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O35 C33 O C doub 1.21 N N
2 C23 N24 C N sing 1.47 N N
3 C23 C22 C C sing 1.53 N N
4 C33 N24 C N sing 1.35 N N
5 C33 C34 C C sing 1.51 N N
6 N24 C25 N C sing 1.47 N N
7 C22 C21 C C sing 1.53 N N
8 C25 C26 C C sing 1.53 N N
9 C21 C26 C C sing 1.53 N N
10 C21 C18 C C sing 1.51 N N
11 N19 C18 N C doub 1.3 N Y
12 N19 S20 N S sing 1.7 N Y
13 C18 N17 C N sing 1.31 N Y
14 S20 C16 S C sing 1.72 N Y
15 N17 C16 N C doub 1.32 N Y
16 C16 N7 C N sing 1.38 N N
17 N7 C4 N C sing 1.4 N N
18 N5 C4 N C doub 1.32 N Y
19 N5 C6 N C sing 1.32 N Y
20 C4 C3 C C sing 1.4 N Y
21 C6 C1 C C doub 1.39 N Y
22 C3 O9 C O sing 1.36 N N
23 C3 C2 C C doub 1.39 N Y
24 C1 C2 C C sing 1.4 N Y
25 C1 S8 C S sing 1.76 N N
26 O9 C10 O C sing 1.36 N N
27 S8 C27 S C sing 1.76 N N
28 C10 C11 C C doub 1.39 N Y
29 C10 C15 C C sing 1.39 N Y
30 C36 C15 C C sing 1.51 N N
31 N28 C27 N C doub 1.32 N Y
32 N28 C29 N C sing 1.32 N Y
33 C27 C32 C C sing 1.39 N Y
34 C11 C12 C C sing 1.39 N Y
35 C15 N14 C N doub 1.32 N Y
36 C29 C30 C C doub 1.38 N Y
37 C32 C31 C C doub 1.38 N Y
38 C12 C13 C C doub 1.38 N Y
39 N14 C13 N C sing 1.32 N Y
40 C30 C31 C C sing 1.39 N Y
41 C13 H1 C H sing 1.08 N N
42 C12 H2 C H sing 1.08 N N
43 C11 H3 C H sing 1.08 N N
44 C22 H4 C H sing 1.09 N N
45 C22 H5 C H sing 1.09 N N
46 C6 H6 C H sing 1.08 N N
47 C21 H7 C H sing 1.09 N N
48 C2 H8 C H sing 1.08 N N
49 N7 H9 N H sing 0.97 N N
50 C23 H10 C H sing 1.09 N N
51 C23 H11 C H sing 1.09 N N
52 C25 H12 C H sing 1.09 N N
53 C25 H13 C H sing 1.09 N N
54 C26 H14 C H sing 1.09 N N
55 C26 H15 C H sing 1.09 N N
56 C29 H16 C H sing 1.08 N N
57 C30 H17 C H sing 1.08 N N
58 C31 H18 C H sing 1.08 N N
59 C32 H19 C H sing 1.08 N N
60 C34 H20 C H sing 1.09 N N
61 C34 H21 C H sing 1.09 N N
62 C34 H22 C H sing 1.09 N N
63 C36 H23 C H sing 1.09 N N
64 C36 H24 C H sing 1.09 N N
65 C36 H25 C H sing 1.09 N N



HKG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HKG 6e0i Open in New Window Bound ligand 1 1