Chemical Components in the PDB

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9XA : Summary

Code

9XA

One-letter code

X

Molecule name

4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
OpenEye OEToolkits 2.0.6 4-[6-~{tert}-butylsulfonyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-6-chloranyl-pyridin-2-amine

Formula

C23 H31 Cl N6 O3 S

Formal charge

0

Molecular weight

507.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c14n(cc(c(c1)OCCN2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc(c3)Cl)cn4
SMILES CACTVS 3.385 CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N
Canonical SMILES CACTVS 3.385 CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N

IUPAC InChI

InChI=1S/C23H31ClN6O3S/c1-23(2,3)34(31,32)19-15-30-17(16-11-20(24)27-21(25)12-16)14-26-22(30)13-18(19)33-10-9-29-7-5-28(4)6-8-29/h11-15H,5-10H2,1-4H3,(H2,25,27)

IUPAC InChI key

PIIVPMZRLRQOTG-UHFFFAOYSA-N
9XA

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-21

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned



9XA : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N Y N 0 -0.847 2.293 0.765
2 C3 C C2 N Y N 0 0.518 1.998 0.929
3 C11 C C3 N N N 0 3.143 1.479 1.256
4 C12 C C4 N N N 0 4.573 0.947 1.375
5 C14 C C5 N Y N 0 -4.221 1.197 -0.074
6 C15 C C6 N N N 0 5.185 1.684 -0.849
7 C16 C C7 N N N 0 5.608 1.199 -2.238
8 C18 C C8 N N N 0 6.746 -0.686 -1.233
9 C19 C C9 N N N 0 6.323 -0.201 0.157
10 C20 C C10 N Y N 0 -5.462 1.722 0.302
11 C21 C C11 N Y N 0 -6.616 1.055 -0.079
12 C23 C C12 N Y N 0 -5.396 -0.589 -1.16
13 C24 C C13 N Y N 0 -4.202 0.011 -0.824
14 C27 C C14 N N N 0 7.962 1.358 -1.692
15 N1 N N1 N Y N 0 -1.713 1.303 0.382
16 C4 C C15 N Y N 0 0.959 0.723 0.704
17 C5 C C16 N Y N 0 0.041 -0.271 0.311
18 C6 C C17 N Y N 0 -1.264 0.034 0.16
19 C7 C C18 N Y N 0 -2.966 1.875 0.302
20 C8 C C19 N Y N 0 -2.82 3.191 0.638
21 N9 N N2 N Y N 0 -1.538 3.419 0.908
22 O10 O O1 N N N 0 2.273 0.418 0.856
23 N13 N N3 N N N 0 5.052 0.53 0.051
24 N17 N N4 N N N 0 6.879 0.469 -2.132
25 N22 N N5 N Y N 0 -6.55 -0.064 -0.787
26 CL25 CL CL1 N N N 0 -5.384 -2.057 -2.087
27 N26 N N6 N N N 0 -7.857 1.564 0.287
28 S28 S S1 N N N 0 0.599 -1.916 0.017
29 O29 O O2 N N N 0 -0.477 -2.532 -0.678
30 O30 O O3 N N N 0 1.869 -1.75 -0.599
31 C31 C C20 N N N 0 0.782 -2.634 1.672
32 C32 C C21 N N N 0 1.367 -4.043 1.555
33 C33 C C22 N N N 0 1.722 -1.761 2.506
34 C34 C C23 N N N 0 -0.586 -2.705 2.352
35 H1 H H1 N N N 0 1.21 2.77 1.231
36 H2 H H2 N N N 0 2.819 1.87 2.22
37 H3 H H3 N N N 0 3.112 2.274 0.512
38 H4 H H4 N N N 0 5.221 1.732 1.765
39 H5 H H5 N N N 0 4.588 0.094 2.053
40 H6 H H6 N N N 0 5.939 2.366 -0.457
41 H7 H H7 N N N 0 4.228 2.201 -0.921
42 H8 H H8 N N N 0 4.841 0.538 -2.642
43 H9 H H9 N N N 0 5.735 2.056 -2.899
44 H10 H H10 N N N 0 7.703 -1.203 -1.161
45 H11 H H11 N N N 0 5.993 -1.368 -1.625
46 H12 H H12 N N N 0 6.195 -1.058 0.818
47 H13 H H13 N N N 0 7.089 0.46 0.561
48 H14 H H14 N N N 0 -5.52 2.633 0.879
49 H15 H H15 N N N 0 -3.264 -0.425 -1.133
50 H16 H H16 N N N 0 8.904 0.808 -1.687
51 H17 H H17 N N N 0 8.039 2.203 -2.375
52 H18 H H18 N N N 0 7.748 1.721 -0.687
53 H19 H H19 N N N 0 -1.961 -0.734 -0.141
54 H20 H H20 N N N 0 -3.613 3.924 0.675
55 H23 H H23 N N N 0 -7.912 2.382 0.806
56 H24 H H24 N N N 0 -8.668 1.102 0.024
57 H25 H H25 N N N 0 2.342 -3.993 1.07
58 H26 H H26 N N N 0 1.477 -4.475 2.549
59 H27 H H27 N N N 0 0.698 -4.666 0.961
60 H28 H H28 N N N 0 1.305 -0.757 2.59
61 H29 H H29 N N N 0 1.832 -2.193 3.501
62 H30 H H30 N N N 0 2.697 -1.711 2.022
63 H31 H H31 N N N 0 -1.281 -3.252 1.715
64 H32 H H32 N N N 0 -0.491 -3.217 3.309
65 H33 H H33 N N N 0 -0.963 -1.695 2.516



9XA : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 N17 C N sing 1.47 N N
2 N17 C18 N C sing 1.47 N N
3 N17 C16 N C sing 1.47 N N
4 C18 C19 C C sing 1.53 N N
5 C16 C15 C C sing 1.53 N N
6 C12 C11 C C sing 1.53 N N
7 C12 N13 C N sing 1.47 N N
8 C19 N13 C N sing 1.47 N N
9 O10 C11 O C sing 1.43 N N
10 O10 C4 O C sing 1.36 N N
11 C3 C4 C C doub 1.37 N Y
12 C3 C2 C C sing 1.41 N Y
13 O30 S28 O S doub 1.42 N N
14 N13 C15 N C sing 1.47 N N
15 C4 C5 C C sing 1.41 N Y
16 N9 C2 N C doub 1.33 N Y
17 N9 C8 N C sing 1.33 N Y
18 C2 N1 C N sing 1.37 N Y
19 C5 S28 C S sing 1.76 N N
20 C5 C6 C C doub 1.35 N Y
21 C8 C7 C C doub 1.37 N Y
22 N1 C6 N C sing 1.36 N Y
23 N1 C7 N C sing 1.38 N Y
24 O29 S28 O S doub 1.42 N N
25 S28 C31 S C sing 1.81 N N
26 C7 C14 C C sing 1.48 N N
27 C24 C14 C C doub 1.4 N Y
28 C24 C23 C C sing 1.38 N Y
29 CL25 C23 CL C sing 1.74 N N
30 C14 C20 C C sing 1.4 N Y
31 C23 N22 C N doub 1.32 N Y
32 C31 C34 C C sing 1.53 N N
33 C31 C32 C C sing 1.53 N N
34 C31 C33 C C sing 1.53 N N
35 C20 C21 C C doub 1.39 N Y
36 N22 C21 N C sing 1.33 N Y
37 C21 N26 C N sing 1.39 N N
38 C3 H1 C H sing 1.08 N N
39 C11 H2 C H sing 1.09 N N
40 C11 H3 C H sing 1.09 N N
41 C12 H4 C H sing 1.09 N N
42 C12 H5 C H sing 1.09 N N
43 C15 H6 C H sing 1.09 N N
44 C15 H7 C H sing 1.09 N N
45 C16 H8 C H sing 1.09 N N
46 C16 H9 C H sing 1.09 N N
47 C18 H10 C H sing 1.09 N N
48 C18 H11 C H sing 1.09 N N
49 C19 H12 C H sing 1.09 N N
50 C19 H13 C H sing 1.09 N N
51 C20 H14 C H sing 1.08 N N
52 C24 H15 C H sing 1.08 N N
53 C27 H16 C H sing 1.09 N N
54 C27 H17 C H sing 1.09 N N
55 C27 H18 C H sing 1.09 N N
56 C6 H19 C H sing 1.08 N N
57 C8 H20 C H sing 1.08 N N
58 N26 H23 N H sing 0.97 N N
59 N26 H24 N H sing 0.97 N N
60 C32 H25 C H sing 1.09 N N
61 C32 H26 C H sing 1.09 N N
62 C32 H27 C H sing 1.09 N N
63 C33 H28 C H sing 1.09 N N
64 C33 H29 C H sing 1.09 N N
65 C33 H30 C H sing 1.09 N N
66 C34 H31 C H sing 1.09 N N
67 C34 H32 C H sing 1.09 N N
68 C34 H33 C H sing 1.09 N N



9XA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9XA 5w5o Open in New Window Bound ligand 16 1