Chemical Components in the PDB

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7G7 : Summary

Code

7G7

One-letter code

X

Molecule name

6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one

Formula

C34 H37 F N8 O3

Formal charge

0

Molecular weight

624.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)c2ccc(NC3=CC(=NN(C)C3=O)c4ccnc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO)nc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=NN(C(=O)C(=C4)Nc5ccc(cn5)C6CCN(CC6)C)C)CO

IUPAC InChI

InChI=1S/C34H37FN8O3/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39)

IUPAC InChI key

YPYHTXOIYCWSMJ-UHFFFAOYSA-N
7G7

wwPDB Information

Atom count

83 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-19

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned



7G7 : Atoms of Molecule

Total Number of Atoms: 83
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 -0.514 0.958 1.096
2 C2 C C2 N Y N 0 -0.488 2.348 1.243
3 C3 C C3 N Y N 0 -1.644 3.069 1.026
4 C7 C C4 N N N 0 -1.806 -1.14 0.56
5 C9 C C5 N N N 0 0.705 0.144 1.326
6 C11 C C6 N N N 0 -5.14 1.345 0.023
7 C12 C C7 N Y N 0 -6.409 0.72 -0.365
8 C13 C C8 N Y N 0 -6.432 -0.681 -0.563
9 C14 C C9 N N N 0 -5.192 -1.434 -0.372
10 C16 C C10 N Y N 0 -7.577 1.464 -0.539
11 C19 C C11 N Y N 0 -7.624 -1.306 -0.931
12 C22 C C12 N N N 0 -10.051 -1.228 -1.496
13 C24 C C13 N N N 0 -11.161 -0.182 -1.616
14 N26 N N1 N N N 0 0.629 -1.167 1.297
15 C30 C C14 N N N 0 1.937 0.785 1.569
16 C31 C C15 N N N 0 1.655 -3.417 1.473
17 C34 C C16 N Y N 0 5.359 0.433 1.163
18 C35 C C17 N Y N 0 5.17 -0.299 -0.005
19 N4 N N2 N Y N 0 -2.766 2.466 0.683
20 C5 C C18 N Y N 0 -2.837 1.153 0.533
21 C6 C C19 N Y N 0 -1.719 0.354 0.733
22 O8 O O1 N N N 0 -2.357 -1.725 1.742
23 N10 N N3 N N N 0 -4.049 0.564 0.169
24 N15 N N4 N N N 0 -4.102 -0.816 -0.028
25 C17 C C20 N Y N 0 -8.744 0.822 -0.904
26 C18 C C21 N Y N 0 -8.765 -0.552 -1.098
27 O20 O O2 N N N 0 -5.071 2.547 0.204
28 F21 F F1 N N N 0 -7.566 2.802 -0.352
29 C23 C C22 N N N 0 -10.435 -2.26 -0.434
30 C25 C C23 N N N 0 -9.864 -1.929 -2.843
31 N27 N N5 N N N 0 1.765 -1.957 1.51
32 C28 C C24 N N N 0 2.959 -1.38 1.75
33 C29 C C25 N N N 0 3.059 0.034 1.775
34 O32 O O3 N N N 0 3.948 -2.07 1.937
35 N33 N N6 N N N 0 4.286 0.651 2.021
36 C36 C C26 N Y N 0 6.245 -0.508 -0.849
37 C37 C C27 N Y N 0 7.478 0.024 -0.496
38 C38 C C28 N Y N 0 7.594 0.74 0.678
39 N39 N N7 N Y N 0 6.552 0.92 1.467
40 C40 C C29 N N N 0 8.678 -0.18 -1.385
41 C41 C C30 N N N 0 9.216 1.181 -1.838
42 C42 C C31 N N N 0 10.469 0.97 -2.69
43 N43 N N8 N N N 0 11.485 0.259 -1.903
44 C44 C C32 N N N 0 11.008 -1.069 -1.497
45 C45 C C33 N N N 0 9.77 -0.921 -0.609
46 C46 C C34 N N N 0 12.751 0.162 -2.641
47 H1 H H1 N N N 0 0.426 2.851 1.524
48 H2 H H2 N N N 0 -1.63 4.143 1.138
49 H3 H H3 N N N 0 -2.445 -1.371 -0.292
50 H4 H H4 N N N 0 -0.808 -1.544 0.386
51 H5 H H5 N N N 0 -5.183 -2.505 -0.516
52 H6 H H6 N N N 0 -7.651 -2.374 -1.085
53 H7 H H7 N N N 0 -11.295 0.317 -0.656
54 H8 H H8 N N N 0 -10.888 0.553 -2.372
55 H9 H H9 N N N 0 -12.092 -0.671 -1.903
56 H10 H H10 N N N 0 1.994 1.863 1.591
57 H11 H H11 N N N 0 0.622 -3.699 1.267
58 H12 H H12 N N N 0 2.302 -3.81 0.688
59 H13 H H13 N N N 0 1.959 -3.829 2.435
60 H14 H H14 N N N 0 4.196 -0.699 -0.249
61 H15 H H15 N N N 0 -2.442 -2.687 1.702
62 H16 H H16 N N N 0 -9.649 1.395 -1.04
63 H17 H H17 N N N 0 -9.644 -3.005 -0.349
64 H18 H H18 N N N 0 -10.569 -1.761 0.526
65 H19 H H19 N N N 0 -11.366 -2.749 -0.722
66 H20 H H20 N N N 0 -10.795 -2.418 -3.131
67 H21 H H21 N N N 0 -9.59 -1.194 -3.6
68 H22 H H22 N N N 0 -9.073 -2.674 -2.758
69 H23 H H23 N N N 0 4.391 1.232 2.79
70 H24 H H24 N N N 0 6.128 -1.073 -1.762
71 H25 H H25 N N N 0 8.552 1.156 0.957
72 H26 H H26 N N N 0 8.389 -0.766 -2.258
73 H27 H H27 N N N 0 8.457 1.694 -2.428
74 H28 H H28 N N N 0 9.466 1.782 -0.964
75 H29 H H29 N N N 0 10.215 0.38 -3.571
76 H30 H H30 N N N 0 10.863 1.937 -3.002
77 H32 H H32 N N N 0 10.751 -1.649 -2.383
78 H33 H H33 N N N 0 11.793 -1.582 -0.942
79 H34 H H34 N N N 0 10.029 -0.353 0.284
80 H35 H H35 N N N 0 9.408 -1.908 -0.322
81 H36 H H36 N N N 0 12.605 -0.445 -3.534
82 H38 H H38 N N N 0 13.507 -0.302 -2.006
83 H37 H H37 N N N 0 13.081 1.16 -2.929



7G7 : Chemical Bonds

Total Number of Bonds: 88
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C46 N43 C N sing 1.47 N N
2 N43 C44 N C sing 1.47 N N
3 N43 C42 N C sing 1.47 N N
4 C44 C45 C C sing 1.53 N N
5 C42 C41 C C sing 1.53 N N
6 C45 C40 C C sing 1.53 N N
7 C41 C40 C C sing 1.53 N N
8 C40 C37 C C sing 1.51 N N
9 C38 C37 C C doub 1.38 N Y
10 C38 N39 C N sing 1.32 N Y
11 C37 C36 C C sing 1.39 N Y
12 N39 C34 N C doub 1.32 N Y
13 C36 C35 C C doub 1.38 N Y
14 C34 C35 C C sing 1.39 N Y
15 C34 N33 C N sing 1.39 N N
16 N33 C29 N C sing 1.4 N N
17 C29 C28 C C sing 1.42 N N
18 C29 C30 C C doub 1.37 N N
19 O32 C28 O C doub 1.22 N N
20 C28 N27 C N sing 1.35 N N
21 C30 C9 C C sing 1.41 N N
22 N27 N26 N N sing 1.4 N N
23 N27 C31 N C sing 1.46 N N
24 C9 N26 C N doub 1.31 N N
25 C9 C1 C C sing 1.48 N N
26 C2 C1 C C doub 1.4 N Y
27 C2 C3 C C sing 1.38 N Y
28 C1 C6 C C sing 1.4 N Y
29 C3 N4 C N doub 1.32 N Y
30 C6 C7 C C sing 1.51 N N
31 C6 C5 C C doub 1.39 N Y
32 N4 C5 N C sing 1.32 N Y
33 C7 O8 C O sing 1.43 N N
34 C5 N10 C N sing 1.4 N N
35 N15 N10 N N sing 1.39 N N
36 N15 C14 N C doub 1.3 N N
37 N10 C11 N C sing 1.35 N N
38 C14 C13 C C sing 1.46 N N
39 C11 O20 C O doub 1.22 N N
40 C11 C12 C C sing 1.47 N N
41 C13 C12 C C doub 1.42 N Y
42 C13 C19 C C sing 1.4 N Y
43 C12 C16 C C sing 1.4 N Y
44 C19 C18 C C doub 1.38 N Y
45 C16 F21 C F sing 1.35 N N
46 C16 C17 C C doub 1.38 N Y
47 C18 C17 C C sing 1.39 N Y
48 C18 C22 C C sing 1.51 N N
49 C24 C22 C C sing 1.53 N N
50 C22 C23 C C sing 1.53 N N
51 C22 C25 C C sing 1.53 N N
52 C2 H1 C H sing 1.08 N N
53 C3 H2 C H sing 1.08 N N
54 C7 H3 C H sing 1.09 N N
55 C7 H4 C H sing 1.09 N N
56 C14 H5 C H sing 1.08 N N
57 C19 H6 C H sing 1.08 N N
58 C24 H7 C H sing 1.09 N N
59 C24 H8 C H sing 1.09 N N
60 C24 H9 C H sing 1.09 N N
61 C30 H10 C H sing 1.08 N N
62 C31 H11 C H sing 1.09 N N
63 C31 H12 C H sing 1.09 N N
64 C31 H13 C H sing 1.09 N N
65 C35 H14 C H sing 1.08 N N
66 O8 H15 O H sing 0.97 N N
67 C17 H16 C H sing 1.08 N N
68 C23 H17 C H sing 1.09 N N
69 C23 H18 C H sing 1.09 N N
70 C23 H19 C H sing 1.09 N N
71 C25 H20 C H sing 1.09 N N
72 C25 H21 C H sing 1.09 N N
73 C25 H22 C H sing 1.09 N N
74 N33 H23 N H sing 0.97 N N
75 C36 H24 C H sing 1.08 N N
76 C38 H25 C H sing 1.08 N N
77 C40 H26 C H sing 1.09 N N
78 C41 H27 C H sing 1.09 N N
79 C41 H28 C H sing 1.09 N N
80 C42 H29 C H sing 1.09 N N
81 C42 H30 C H sing 1.09 N N
82 C44 H32 C H sing 1.09 N N
83 C44 H33 C H sing 1.09 N N
84 C45 H34 C H sing 1.09 N N
85 C45 H35 C H sing 1.09 N N
86 C46 H36 C H sing 1.09 N N
87 C46 H37 C H sing 1.09 N N
88 C46 H38 C H sing 1.09 N N



7G7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7G7 5p9h Open in New Window Bound ligand 1 1