Chemical Components in the PDB

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UFD : Summary

Code

UFD

One-letter code

X

Molecule name

7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.7 7-[(1~{R})-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Formula

C28 H32 N6

Formal charge

0

Molecular weight

452.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6
SMILES CACTVS 3.385 Nc1cc([CH](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N
Canonical SMILES CACTVS 3.385 Nc1cc([C@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N

IUPAC InChI

InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1

IUPAC InChI key

XBWRTBUYSVKILQ-OFEZKSIWSA-N
UFD

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-14

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned



UFD : Atoms of Molecule

Total Number of Atoms: 66
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N Y N 0 -1.897 3.251 -2.054
2 C18 C C2 N N N 0 3.94 -1.359 -0.687
3 C17 C C3 N N N 0 2.477 -1.505 -0.262
4 C16 C C4 N Y N 0 -2.374 2.305 0.5
5 C15 C C5 N Y N 0 -2.213 3.661 0.283
6 C19 C C6 N N N 0 4.657 -0.408 0.273
7 C20 C C7 N N N 0 3.977 0.961 0.239
8 C21 C C8 N Y N 0 6.098 -0.264 -0.147
9 C22 C C9 N N N 0 3.132 -1.121 2.119
10 C23 C C10 N N N 0 4.594 -0.975 1.693
11 C24 C C11 N Y N 0 6.95 0.551 0.576
12 C11 C C12 N N N 0 2.514 0.814 0.665
13 C12 C C13 N Y N 0 -2.063 1.896 -1.839
14 C27 C C14 N Y N 0 7.888 -0.812 -1.639
15 C1 C C15 N Y N 0 -4.399 0.138 1.266
16 C2 C C16 N Y N 0 -5.723 -0.128 1.62
17 N1 N N1 N Y N 0 -6.516 -0.828 0.827
18 C3 C C17 N Y N 0 -6.084 -1.305 -0.333
19 C4 C C18 N Y N 0 -4.762 -1.075 -0.75
20 C5 C C19 N Y N 0 -3.909 -0.327 0.078
21 N2 N N2 N Y N 0 -6.67 -2.045 -1.33
22 N3 N N3 N Y N 0 -5.691 -2.239 -2.315
23 N4 N N4 N Y N 0 -4.598 -1.665 -1.95
24 N5 N N5 N N N 0 -6.217 0.352 2.826
25 C6 C C20 R N N 0 -2.484 -0.055 -0.328
26 C7 C C21 N Y N 0 -2.302 1.423 -0.562
27 C8 C C22 N N N 0 -1.539 -0.514 0.785
28 C9 C C23 N N N 0 -0.09 -0.353 0.323
29 N6 N N6 N N N 0 0.817 -0.794 1.392
30 C10 C C24 N N N 0 2.22 -0.653 0.983
31 C14 C C25 N Y N 0 -1.969 4.134 -0.993
32 C25 C C26 N Y N 0 8.271 0.684 0.191
33 C26 C C27 N Y N 0 8.74 0.002 -0.917
34 C28 C C28 N Y N 0 6.568 -0.95 -1.25
35 H1 H H1 N N N 0 -1.706 3.62 -3.051
36 H2 H H2 N N N 0 4.425 -2.334 -0.663
37 H3 H H3 N N N 0 3.984 -0.955 -1.699
38 H4 H H4 N N N 0 1.828 -1.172 -1.071
39 H5 H H5 N N N 0 2.268 -2.551 -0.035
40 H6 H H6 N N N 0 -2.564 1.936 1.496
41 H7 H H7 N N N 0 -2.279 4.351 1.112
42 H8 H H8 N N N 0 4.488 1.638 0.924
43 H9 H H9 N N N 0 4.022 1.365 -0.772
44 H10 H H10 N N N 0 2.923 -2.167 2.345
45 H11 H H11 N N N 0 2.949 -0.514 3.005
46 H12 H H12 N N N 0 5.079 -1.95 1.717
47 H13 H H13 N N N 0 5.106 -0.298 2.377
48 H14 H H14 N N N 0 6.583 1.083 1.441
49 H15 H H15 N N N 0 2.331 1.422 1.552
50 H16 H H16 N N N 0 1.865 1.148 -0.144
51 H17 H H17 N N N 0 -2.007 1.207 -2.668
52 H18 H H18 N N N 0 8.255 -1.349 -2.501
53 H19 H H19 N N N 0 -3.766 0.713 1.926
54 H20 H H20 N N N 0 -7.583 -2.371 -1.349
55 H21 H H21 N N N 0 -5.643 0.868 3.414
56 H22 H H22 N N N 0 -7.136 0.173 3.08
57 H23 H H23 N N N 0 -2.256 -0.599 -1.245
58 H24 H H24 N N N 0 -1.706 0.091 1.676
59 H25 H H25 N N N 0 -1.733 -1.562 1.016
60 H26 H H26 N N N 0 0.077 -0.958 -0.568
61 H27 H H27 N N N 0 0.104 0.695 0.092
62 H28 H H28 N N N 0 0.614 -1.743 1.669
63 H30 H H30 N N N 0 -1.835 5.192 -1.16
64 H31 H H31 N N N 0 8.936 1.32 0.755
65 H32 H H32 N N N 0 9.77 0.11 -1.22
66 H33 H H33 N N N 0 5.903 -1.586 -1.815



UFD : Chemical Bonds

Total Number of Bonds: 71
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 C28 C C doub 1.38 N Y
2 C27 C26 C C sing 1.38 N Y
3 C28 C21 C C sing 1.38 N Y
4 C26 C25 C C doub 1.38 N Y
5 C20 C11 C C sing 1.53 N N
6 C20 C19 C C sing 1.53 N N
7 C21 C19 C C sing 1.51 N N
8 C21 C24 C C doub 1.38 N Y
9 C11 C10 C C sing 1.53 N N
10 C23 C19 C C sing 1.53 N N
11 C23 C22 C C sing 1.53 N N
12 C19 C18 C C sing 1.53 N N
13 C25 C24 C C sing 1.38 N Y
14 C22 C10 C C sing 1.53 N N
15 C10 N6 C N sing 1.47 N N
16 C10 C17 C C sing 1.53 N N
17 N6 C9 N C sing 1.47 N N
18 C18 C17 C C sing 1.53 N N
19 C9 C8 C C sing 1.53 N N
20 C8 C6 C C sing 1.53 N N
21 C6 C5 C C sing 1.51 N N
22 C6 C7 C C sing 1.51 N N
23 C5 C4 C C doub 1.4 N Y
24 C5 C1 C C sing 1.37 N Y
25 N4 C4 N C sing 1.35 N Y
26 N4 N3 N N doub 1.29 N Y
27 C4 C3 C C sing 1.41 N Y
28 C1 C2 C C doub 1.4 N Y
29 C7 C16 C C doub 1.38 N Y
30 C7 C12 C C sing 1.38 N Y
31 C16 C15 C C sing 1.38 N Y
32 N3 N2 N N sing 1.4 N Y
33 C3 N2 C N sing 1.37 N Y
34 C3 N1 C N doub 1.33 N Y
35 C2 N1 C N sing 1.32 N Y
36 C2 N5 C N sing 1.39 N N
37 C12 C13 C C doub 1.38 N Y
38 C15 C14 C C doub 1.38 N Y
39 C13 C14 C C sing 1.38 N Y
40 C13 H1 C H sing 1.08 N N
41 C18 H2 C H sing 1.09 N N
42 C18 H3 C H sing 1.09 N N
43 C17 H4 C H sing 1.09 N N
44 C17 H5 C H sing 1.09 N N
45 C16 H6 C H sing 1.08 N N
46 C15 H7 C H sing 1.08 N N
47 C20 H8 C H sing 1.09 N N
48 C20 H9 C H sing 1.09 N N
49 C22 H10 C H sing 1.09 N N
50 C22 H11 C H sing 1.09 N N
51 C23 H12 C H sing 1.09 N N
52 C23 H13 C H sing 1.09 N N
53 C24 H14 C H sing 1.08 N N
54 C11 H15 C H sing 1.09 N N
55 C11 H16 C H sing 1.09 N N
56 C12 H17 C H sing 1.08 N N
57 C27 H18 C H sing 1.08 N N
58 C1 H19 C H sing 1.08 N N
59 N2 H20 N H sing 0.97 N N
60 N5 H21 N H sing 0.97 N N
61 N5 H22 N H sing 0.97 N N
62 C6 H23 C H sing 1.09 N N
63 C8 H24 C H sing 1.09 N N
64 C8 H25 C H sing 1.09 N N
65 C9 H26 C H sing 1.09 N N
66 C9 H27 C H sing 1.09 N N
67 N6 H28 N H sing 1.01 N N
68 C14 H30 C H sing 1.08 N N
69 C25 H31 C H sing 1.08 N N
70 C26 H32 C H sing 1.08 N N
71 C28 H33 C H sing 1.08 N N



UFD : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
UFD 6wy7 Open in New Window Bound ligand 2 1