Chemical Components in the PDB

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Q8U : Summary

Code

Q8U

One-letter code

X

Molecule name

1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

Formula

C30 H34 N8

Formal charge

0

Molecular weight

506.645 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1nc(Nc2ccc3CC[CH](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CCC(CC6)N7CCCC7)N
Canonical SMILES CACTVS 3.385 Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CC[C@H](CC6)N7CCCC7)N

IUPAC InChI

InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

IUPAC InChI key

KXMZDGSRSGHMMK-VWLOTQADSA-N
Q8U

wwPDB Information

Atom count

72 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-17

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned



Q8U : Atoms of Molecule

Total Number of Atoms: 72
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 4.677 0.151 -0.919
2 C11 C C2 N N N 0 5.874 0.785 -1.599
3 C12 C C3 N N N 0 6.864 1.23 -0.521
4 C13 C C4 N Y N 0 3.464 0.815 -0.921
5 C14 C C5 N Y N 0 2.365 0.235 -0.299
6 C15 C C6 N Y N 0 2.492 -1.003 0.319
7 C16 C C7 N Y N 0 3.71 -1.655 0.314
8 C21 C C8 N Y N 0 -1.407 -1.531 -0.264
9 C24 C C9 N Y N 0 -3.547 -0.339 -0.047
10 C27 C C10 N Y N 0 -6.234 -0.292 0.088
11 C18 C C11 N Y N 0 -0.052 0.163 -0.256
12 C01 C C12 N N N 0 11.095 1.23 0.049
13 C02 C C13 N N N 0 11.158 0.248 1.249
14 C03 C C14 N N N 0 9.774 -0.443 1.16
15 C05 C C15 N N N 0 9.616 1.669 0.036
16 C06 C C16 S N N 0 7.781 0.091 -0.122
17 C07 C C17 N N N 0 7.091 -1.04 0.615
18 C08 C C18 N N N 0 6.131 -1.792 -0.311
19 C09 C C19 N Y N 0 4.798 -1.073 -0.313
20 C28 C C20 N Y N 0 -5.524 0.771 0.654
21 C29 C C21 N Y N 0 -4.147 0.757 0.576
22 C30 C C22 N N N 0 -6.267 1.871 1.355
23 C31 C C23 N N N 0 -6.887 2.837 0.349
24 C32 C C24 N N N 0 -7.554 2.074 -0.793
25 C33 C C25 N Y N 0 -8.366 0.916 -0.28
26 C34 C C26 N Y N 0 -9.741 0.991 -0.213
27 C35 C C27 N Y N 0 -10.472 -0.096 0.234
28 C36 C C28 N Y N 0 -9.83 -1.261 0.614
29 C37 C C29 N Y N 0 -8.453 -1.343 0.563
30 C38 C C30 N Y N 0 -7.714 -0.249 0.125
31 N04 N N1 N N N 0 8.844 0.627 0.738
32 N17 N N2 N N N 0 1.134 0.897 -0.294
33 N19 N N3 N Y N 0 -1.257 0.669 -0.148
34 N20 N N4 N Y N 0 -2.156 -0.409 -0.148
35 N22 N N5 N Y N 0 -0.143 -1.17 -0.325
36 N23 N N6 N N N 0 -1.885 -2.827 -0.306
37 N25 N N7 N Y N 0 -4.297 -1.314 -0.538
38 N26 N N8 N Y N 0 -5.581 -1.294 -0.479
39 H111 H H1 N N N 0 6.35 0.056 -2.255
40 H112 H H2 N N N 0 5.55 1.647 -2.182
41 H121 H H3 N N N 0 7.464 2.055 -0.904
42 H122 H H4 N N N 0 6.311 1.568 0.356
43 H131 H H5 N N N 0 3.372 1.777 -1.403
44 H151 H H6 N N N 0 1.639 -1.455 0.803
45 H161 H H7 N N N 0 3.811 -2.618 0.793
46 H012 H H8 N N N 0 11.75 2.085 0.217
47 H011 H H9 N N N 0 11.355 0.724 -0.881
48 H021 H H10 N N N 0 11.964 -0.475 1.12
49 H022 H H11 N N N 0 11.266 0.788 2.19
50 H031 H H12 N N N 0 9.795 -1.242 0.419
51 H032 H H13 N N N 0 9.483 -0.836 2.134
52 H051 H H14 N N N 0 9.507 2.622 0.554
53 H052 H H15 N N N 0 9.266 1.764 -0.992
54 H061 H H16 N N N 0 8.241 -0.314 -1.023
55 H072 H H17 N N N 0 7.843 -1.734 0.991
56 H071 H H18 N N N 0 6.531 -0.631 1.456
57 H081 H H19 N N N 0 6.537 -1.809 -1.322
58 H082 H H20 N N N 0 5.996 -2.811 0.051
59 H291 H H21 N N N 0 -3.556 1.564 0.983
60 H302 H H22 N N N 0 -7.056 1.436 1.968
61 H301 H H23 N N N 0 -5.576 2.418 1.996
62 H312 H H24 N N N 0 -7.633 3.451 0.854
63 H311 H H25 N N N 0 -6.108 3.482 -0.057
64 H321 H H26 N N N 0 -8.208 2.753 -1.34
65 H322 H H27 N N N 0 -6.785 1.7 -1.468
66 H341 H H28 N N N 0 -10.247 1.898 -0.51
67 H351 H H29 N N N 0 -11.549 -0.034 0.286
68 H361 H H30 N N N 0 -10.408 -2.109 0.951
69 H371 H H31 N N N 0 -7.952 -2.252 0.862
70 H171 H H33 N N N 0 1.105 1.866 -0.317
71 H232 H H34 N N N 0 -2.839 -2.994 -0.25
72 H231 H H35 N N N 0 -1.267 -3.569 -0.392



Q8U : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C03 C02 C C sing 1.55 N N
2 C03 N04 C N sing 1.48 N N
3 C02 C01 C C sing 1.55 N N
4 N04 C06 N C sing 1.47 N N
5 N04 C05 N C sing 1.47 N N
6 C06 C12 C C sing 1.52 N N
7 C06 C07 C C sing 1.52 N N
8 C12 C11 C C sing 1.53 N N
9 C07 C08 C C sing 1.53 N N
10 C01 C05 C C sing 1.54 N N
11 C08 C09 C C sing 1.51 N N
12 C11 C10 C C sing 1.52 N N
13 C09 C10 C C doub 1.37 N Y
14 C09 C16 C C sing 1.38 N Y
15 C10 C13 C C sing 1.38 N Y
16 C16 C15 C C doub 1.38 N Y
17 C13 C14 C C doub 1.39 N Y
18 C15 C14 C C sing 1.39 N Y
19 C14 N17 C N sing 1.4 N N
20 N17 C18 N C sing 1.4 N N
21 C18 N19 C N doub 1.31 N Y
22 C18 N22 C N sing 1.34 N Y
23 N19 N20 N N sing 1.4 N Y
24 C31 C30 C C sing 1.53 N N
25 C31 C32 C C sing 1.53 N N
26 N22 C21 N C doub 1.32 N Y
27 N20 C21 N C sing 1.35 N Y
28 N20 C24 N C sing 1.4 N N
29 C29 C24 C C doub 1.4 N Y
30 C29 C28 C C sing 1.38 N Y
31 C30 C28 C C sing 1.5 N N
32 C32 C33 C C sing 1.5 N N
33 C21 N23 C N sing 1.38 N N
34 C24 N25 C N sing 1.32 N Y
35 C28 C27 C C doub 1.4 N Y
36 N25 N26 N N doub 1.29 N Y
37 C27 N26 C N sing 1.32 N Y
38 C27 C38 C C sing 1.48 N N
39 C33 C38 C C doub 1.4 N Y
40 C33 C34 C C sing 1.38 N Y
41 C38 C37 C C sing 1.39 N Y
42 C34 C35 C C doub 1.38 N Y
43 C37 C36 C C doub 1.38 N Y
44 C35 C36 C C sing 1.38 N Y
45 C11 H111 C H sing 1.09 N N
46 C11 H112 C H sing 1.09 N N
47 C12 H121 C H sing 1.09 N N
48 C12 H122 C H sing 1.09 N N
49 C13 H131 C H sing 1.08 N N
50 C15 H151 C H sing 1.08 N N
51 C16 H161 C H sing 1.08 N N
52 C01 H012 C H sing 1.09 N N
53 C01 H011 C H sing 1.09 N N
54 C02 H021 C H sing 1.09 N N
55 C02 H022 C H sing 1.09 N N
56 C03 H031 C H sing 1.09 N N
57 C03 H032 C H sing 1.09 N N
58 C05 H051 C H sing 1.09 N N
59 C05 H052 C H sing 1.09 N N
60 C06 H061 C H sing 1.09 N N
61 C07 H072 C H sing 1.09 N N
62 C07 H071 C H sing 1.09 N N
63 C08 H081 C H sing 1.09 N N
64 C08 H082 C H sing 1.09 N N
65 C29 H291 C H sing 1.08 N N
66 C30 H302 C H sing 1.09 N N
67 C30 H301 C H sing 1.09 N N
68 C31 H312 C H sing 1.09 N N
69 C31 H311 C H sing 1.09 N N
70 C32 H321 C H sing 1.09 N N
71 C32 H322 C H sing 1.09 N N
72 C34 H341 C H sing 1.08 N N
73 C35 H351 C H sing 1.08 N N
74 C36 H361 C H sing 1.08 N N
75 C37 H371 C H sing 1.08 N N
76 N17 H171 N H sing 0.97 N N
77 N23 H232 N H sing 0.97 N N
78 N23 H231 N H sing 0.97 N N



Q8U : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
Q8U 8ba3 Open in New Window Bound ligand 1 1
Q8U 8ba4 Open in New Window Bound ligand 1 1