Chemical Components in the PDB

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19V : Summary

Code

19V

One-letter code

X

Molecule name

4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide
OpenEye OEToolkits 1.7.6 N-[(1R,3S)-5-aminocarbonyl-2-adamantyl]-4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide

Formula

C33 H45 N7 O2

Formal charge

0

Molecular weight

571.756 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C71CC6CC(C1)C(NC(=O)N5c2ccccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)C(C6)C7
SMILES CACTVS 3.370 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[CH]5CC6C[CH]4CC(C6)(C5)C(N)=O)c7ccccc37
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5C6CC7CC5CC(C7)(C6)C(=O)N
Canonical SMILES CACTVS 3.370 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C6)(C5)C(N)=O)c7ccccc37
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)C(=O)N

IUPAC InChI

InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22-,23-,24+,29-,33-

IUPAC InChI key

RZUKTDWPBQOSBE-PKZLOJIYSA-N
19V

wwPDB Information

Atom count

87 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-12

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



19V : Atoms of Molecule

Total Number of Atoms: 87
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 5.452 -0.155 0.486
2 C2 C C2 R N N 0 6.117 0.96 1.296
3 C3 C C3 N N N 0 7.627 0.719 1.352
4 C4 C C4 N N N 0 8.195 0.712 -0.069
5 C5 C C5 N N N 0 7.53 -0.403 -0.878
6 C6 C C6 S N N 0 6.021 -0.162 -0.934
7 C8 C C8 N N N 0 5.744 1.187 -1.601
8 C9 C C9 N N N 0 7.918 2.061 -0.736
9 C10 C C10 N N N 0 6.408 2.302 -0.792
10 C11 C C11 N N N 0 9.682 0.475 -0.014
11 C15 C C15 N Y N 0 1.411 -3.079 -0.331
12 C16 C C16 N Y N 0 0.947 -1.809 -0.029
13 C18 C C18 N N N 0 0.072 0.701 0.938
14 C20 C C20 N Y N 0 -2.236 0.0060 0.322
15 C21 C C21 N Y N 0 -2.682 0.6 -0.855
16 C24 C C24 N Y N 0 -4.367 0.012 1.21
17 C25 C C25 N N N 0 -6.956 0.499 1.201
18 C26 C C26 N N N 0 -8.427 0.909 1.094
19 C28 C C28 N N N 0 -6.844 0.274 -1.206
20 C29 C C29 N N N 0 -10.457 0.588 -0.186
21 C31 C C31 N N N 0 -10.646 2.102 -0.289
22 C32 C C32 N N N 0 -11.042 -0.084 -1.43
23 N7 N N7 N N N 0 -9.024 0.279 -0.091
24 C30 C C30 N N N 0 -11.175 0.067 1.06
25 C27 C C27 N N N 0 -8.315 0.684 -1.313
26 N6 N N6 N N N 0 -6.247 0.905 -0.021
27 C23 C C23 N Y N 0 -4.881 0.61 0.07
28 C22 C C22 N Y N 0 -4.023 0.909 -0.988
29 N5 N N5 N Y N 0 -3.08 -0.269 1.303
30 N3 N N3 N N N 0 -0.887 -0.31 0.465
31 C19 C C19 N N N 0 1.318 0.636 0.044
32 C17 C C17 N Y N 0 -0.418 -1.595 0.162
33 C14 C C14 N Y N 0 -1.305 -2.654 0.049
34 C13 C C13 N Y N 0 -0.833 -3.919 -0.253
35 C12 C C12 N Y N 0 0.519 -4.129 -0.448
36 N4 N N4 N N N 0 1.845 -0.736 0.089
37 C33 C C33 N N N 0 3.166 -0.96 0.24
38 O2 O O2 N N N 0 3.598 -2.095 0.203
39 N1 N N1 N N N 0 4.007 0.076 0.433
40 C7 C C7 N N N 0 5.84 2.309 0.629
41 O1 O O1 N N N 0 10.233 0.326 1.056
42 N2 N N2 N N N 0 10.4 0.428 -1.154
43 H1 H H1 N N N 0 5.65 -1.116 0.961
44 H2 H H2 N N N 0 5.712 0.965 2.308
45 H3 H H3 N N N 0 8.101 1.514 1.928
46 H4 H H4 N N N 0 7.824 -0.242 1.827
47 H5 H H5 N N N 0 7.935 -0.408 -1.89
48 H6 H H6 N N N 0 7.728 -1.364 -0.403
49 H7 H H7 N N N 0 5.547 -0.956 -1.511
50 H8 H H8 N N N 0 6.148 1.182 -2.613
51 H9 H H9 N N N 0 4.668 1.358 -1.641
52 H10 H H10 N N N 0 8.392 2.856 -0.159
53 H11 H H11 N N N 0 8.323 2.056 -1.748
54 H12 H H12 N N N 0 6.211 3.263 -1.267
55 H13 H H13 N N N 0 2.468 -3.247 -0.481
56 H14 H H14 N N N 0 -0.377 1.692 0.873
57 H15 H H15 N N N 0 0.348 0.49 1.971
58 H16 H H16 N N N 0 -1.989 0.817 -1.654
59 H17 H H17 N N N 0 -5.026 -0.226 2.032
60 H18 H H18 N N N 0 -6.503 0.989 2.063
61 H19 H H19 N N N 0 -6.887 -0.582 1.319
62 H20 H H20 N N N 0 -8.96 0.584 1.987
63 H21 H H21 N N N 0 -8.496 1.993 1.004
64 H22 H H22 N N N 0 -6.775 -0.81 -1.116
65 H23 H H23 N N N 0 -6.311 0.599 -2.099
66 H24 H H24 N N N 0 -10.134 2.473 -1.177
67 H25 H H25 N N N 0 -11.709 2.332 -0.359
68 H26 H H26 N N N 0 -10.229 2.581 0.597
69 H27 H H27 N N N 0 -10.907 -1.164 -1.357
70 H28 H H28 N N N 0 -12.105 0.145 -1.501
71 H29 H H29 N N N 0 -10.53 0.286 -2.318
72 H31 H H31 N N N 0 -10.758 0.546 1.946
73 H32 H H32 N N N 0 -12.238 0.296 0.99
74 H33 H H33 N N N 0 -11.04 -1.012 1.133
75 H34 H H34 N N N 0 -8.383 1.765 -1.431
76 H35 H H35 N N N 0 -8.767 0.194 -2.175
77 H36 H H36 N N N 0 -4.397 1.37 -1.889
78 H37 H H37 N N N 0 1.049 0.893 -0.981
79 H38 H H38 N N N 0 2.072 1.332 0.412
80 H39 H H39 N N N 0 -2.362 -2.492 0.198
81 H40 H H40 N N N 0 -1.525 -4.743 -0.344
82 H41 H H41 N N N 0 0.881 -5.119 -0.685
83 H42 H H42 N N N 0 3.655 0.974 0.536
84 H43 H H43 N N N 0 4.765 2.481 0.589
85 H44 H H44 N N N 0 6.314 3.104 1.206
86 H45 H H45 N N N 0 9.959 0.547 -2.01
87 H46 H H46 N N N 0 11.357 0.275 -1.118



19V : Chemical Bonds

Total Number of Bonds: 93
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C32 C29 C C sing 1.5301454 N N
2 C30 C29 C C sing 1.5295362 N N
3 C26 N7 C N sing 1.4688547 N N
4 C26 C25 C C sing 1.5308135 N N
5 C29 N7 C N sing 1.4690115 N N
6 C29 C31 C C sing 1.529224 N N
7 N7 C27 N C sing 1.4696904 N N
8 C25 N6 C N sing 1.4699663 N N
9 C13 C12 C C doub 1.382038 N Y
10 C13 C14 C C sing 1.3835509 N Y
11 C27 C28 C C sing 1.5308135 N N
12 C22 C21 C C doub 1.3825524 N Y
13 C22 C23 C C sing 1.3946071 N Y
14 C12 C15 C C sing 1.3826977 N Y
15 N6 C23 N C sing 1.4004506 N N
16 N6 C28 N C sing 1.4692838 N N
17 C21 C20 C C sing 1.3917906 N Y
18 C14 C17 C C doub 1.3860083 N Y
19 C23 C24 C C doub 1.3861457 N Y
20 C15 C16 C C doub 1.3854241 N Y
21 C17 C16 C C sing 1.3948126 N Y
22 C17 N3 C N sing 1.4010693 N N
23 C20 N3 C N sing 1.3928769 N N
24 C20 N5 C N doub 1.3229973 N Y
25 C16 N4 C N sing 1.404157 N N
26 C24 N5 C N sing 1.320598 N Y
27 N3 C18 N C sing 1.4715743 N N
28 N4 C19 N C sing 1.4704211 N N
29 N4 C33 N C sing 1.348339 N N
30 C19 C18 C C sing 1.5349193 N N
31 C8 C10 C C sing 1.5292488 N N
32 C8 C6 C C sing 1.5301696 N N
33 C10 C7 C C sing 1.5303314 N N
34 C10 C9 C C sing 1.5301362 N N
35 N1 C33 N C sing 1.3482678 N N
36 N1 C1 N C sing 1.464307 N N
37 C33 O2 C O doub 1.2149972 N N
38 C7 C2 C C sing 1.5301696 N N
39 C6 C1 C C sing 1.5297745 N N
40 C6 C5 C C sing 1.5291494 N N
41 C1 C2 C C sing 1.5302124 N N
42 C9 C4 C C sing 1.5301696 N N
43 C2 C3 C C sing 1.5301362 N N
44 C5 C4 C C sing 1.5296834 N N
45 C4 C3 C C sing 1.5303314 N N
46 C4 C11 C C sing 1.5067724 N N
47 O1 C11 O C doub 1.212725 N N
48 C11 N2 C N sing 1.3480849 N N
49 C1 H1 C H sing 1.0901147 N N
50 C2 H2 C H sing 1.0900431 N N
51 C3 H3 C H sing 1.0901729 N N
52 C3 H4 C H sing 1.0899335 N N
53 C5 H5 C H sing 1.0900431 N N
54 C5 H6 C H sing 1.0901147 N N
55 C6 H7 C H sing 1.089973 N N
56 C8 H8 C H sing 1.089672 N N
57 C8 H9 C H sing 1.0902371 N N
58 C9 H10 C H sing 1.0907016 N N
59 C9 H11 C H sing 1.0900431 N N
60 C10 H12 C H sing 1.0899335 N N
61 C15 H13 C H sing 1.080728 N N
62 C18 H14 C H sing 1.0899115 N N
63 C18 H15 C H sing 1.0898559 N N
64 C21 H16 C H sing 1.0796939 N N
65 C24 H17 C H sing 1.0800967 N N
66 C25 H18 C H sing 1.090116 N N
67 C25 H19 C H sing 1.0896082 N N
68 C26 H20 C H sing 1.08957 N N
69 C26 H21 C H sing 1.0899161 N N
70 C28 H22 C H sing 1.0899161 N N
71 C28 H23 C H sing 1.08957 N N
72 C31 H24 C H sing 1.090105 N N
73 C31 H25 C H sing 1.0898482 N N
74 C31 H26 C H sing 1.0901036 N N
75 C32 H27 C H sing 1.0908501 N N
76 C32 H28 C H sing 1.0897022 N N
77 C32 H29 C H sing 1.0897651 N N
78 C30 H31 C H sing 1.0901036 N N
79 C30 H32 C H sing 1.0896375 N N
80 C30 H33 C H sing 1.0898601 N N
81 C27 H34 C H sing 1.0895454 N N
82 C27 H35 C H sing 1.0897008 N N
83 C22 H36 C H sing 1.0789801 N N
84 C19 H37 C H sing 1.0904288 N N
85 C19 H38 C H sing 1.0901175 N N
86 C14 H39 C H sing 1.079673 N N
87 C13 H40 C H sing 1.0798708 N N
88 C12 H41 C H sing 1.0804226 N N
89 N1 H42 N H sing 0.9700088 N N
90 C7 H43 C H sing 1.0894077 N N
91 C7 H44 C H sing 1.0907016 N N
92 N2 H45 N H sing 0.9702464 N N
93 N2 H46 N H sing 0.96982163 N N



19V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
19V 4hx5 Open in New Window Bound ligand 4 1