Chemical Components in the PDB

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G4K : Summary

Code

G4K

One-letter code

X

Molecule name

Borussertib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide

Formula

C36 H34 N6 O3

Formal charge

0

Molecular weight

598.694 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1ccc2c(c1)N(C(=O)N2)C3CCN(CC3)Cc4ccc(cc4)c5c(cc6c(n5)C=CNC6=O)c7ccccc7

IUPAC InChI

InChI=1S/C36H34N6O3/c1-2-33(43)38-26-12-13-31-32(20-26)42(36(45)40-31)27-15-18-41(19-16-27)22-23-8-10-25(11-9-23)34-28(24-6-4-3-5-7-24)21-29-30(39-34)14-17-37-35(29)44/h3-14,17,20-21,27H,2,15-16,18-19,22H2,1H3,(H,37,44)(H,38,43)(H,40,45)

IUPAC InChI key

NFXSQFADJLOQHR-UHFFFAOYSA-N
G4K

wwPDB Information

Atom count

79 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-28

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned



G4K : Atoms of Molecule

Total Number of Atoms: 79
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAM C C1 N Y N 0 -5.511 -2.734 0.93
2 CAN C C2 N Y N 0 -4.838 -3.899 1.236
3 CAO C C3 N Y N 0 -3.519 -4.06 0.852
4 CAP C C4 N Y N 0 -2.867 -3.055 0.159
5 CAQ C C5 N Y N 0 -3.53 -1.886 -0.152
6 CAK C C6 N Y N 0 -4.859 -1.718 0.232
7 CAH C C7 N Y N 0 -5.577 -0.464 -0.099
8 CAG C C8 N Y N 0 -6.828 -0.51 -0.707
9 CAD C C9 N Y N 0 -7.46 0.7 -0.997
10 CAC C C10 N N N 0 -8.779 0.752 -1.636
11 OBN O O1 N N N 0 -9.361 -0.276 -1.931
12 NAB N N1 N N N 0 -9.339 1.951 -1.892
13 CAA C C11 N N N 0 -8.719 3.124 -1.577
14 CAU C C17 N Y N 0 -1.532 1.895 1.13
15 CAF C C12 N N N 0 -7.511 3.168 -0.991
16 CAE C C13 N Y N 0 -6.818 1.919 -0.67
17 NAJ N N2 N Y N 0 -5.624 1.917 -0.09
18 CAI C C14 N Y N 0 -5.001 0.786 0.202
19 CAL C C15 N Y N 0 -3.669 0.837 0.849
20 CAV C C16 N Y N 0 -2.771 1.853 0.524
21 CAR C C18 N Y N 0 -3.31 -0.129 1.789
22 CAS C C19 N Y N 0 -2.071 -0.074 2.392
23 CAT C C20 N Y N 0 -1.18 0.931 2.058
24 CAW C C21 N N N 0 0.172 0.985 2.72
25 NAX N N3 N N N 0 1.136 0.205 1.932
26 CBC C C22 N N N 0 2.399 0.037 2.661
27 CBB C C23 N N N 0 3.322 -0.899 1.876
28 CAY C C24 N N N 0 1.36 0.82 0.617
29 CAZ C C25 N N N 0 2.251 -0.092 -0.229
30 CBA C C26 N N N 0 3.586 -0.303 0.491
31 NBD N N4 N N N 0 4.422 -1.222 -0.286
32 CBE C C27 N Y N 0 5.677 -0.931 -0.816
33 CBI C C28 N Y N 0 6.478 0.199 -0.796
34 CBH C C29 N N N 0 4.11 -2.492 -0.603
35 OBM O O2 N N N 0 3.082 -3.061 -0.288
36 NBG N N5 N N N 0 5.108 -3.038 -1.323
37 CBF C C30 N Y N 0 6.112 -2.082 -1.477
38 CBL C C31 N Y N 0 7.344 -2.092 -2.113
39 CBK C C32 N Y N 0 8.139 -0.964 -2.093
40 CBJ C C33 N Y N 0 7.71 0.182 -1.432
41 NBO N N6 N N N 0 8.521 1.324 -1.416
42 CBP C C34 N N N 0 8.518 2.138 -0.341
43 OBR O O3 N N N 0 7.887 1.833 0.649
44 CBQ C C35 N N N 0 9.297 3.428 -0.37
45 CBS C C36 N N N 0 9.126 4.157 0.964
46 H1 H H1 N N N 0 -6.542 -2.611 1.227
47 H2 H H2 N N N 0 -5.342 -4.687 1.776
48 H3 H H3 N N N 0 -2.996 -4.973 1.094
49 H4 H H4 N N N 0 -1.837 -3.186 -0.137
50 H5 H H5 N N N 0 -3.019 -1.102 -0.692
51 H6 H H6 N N N 0 -7.296 -1.454 -0.946
52 H7 H H7 N N N 0 -9.219 4.053 -1.807
53 H8 H H8 N N N 0 -7.055 4.119 -0.757
54 H10 H H10 N N N 0 -3.045 2.606 -0.2
55 H11 H H11 N N N 0 -0.836 2.681 0.879
56 H12 H H12 N N N 0 -4.002 -0.919 2.044
57 H13 H H13 N N N 0 -1.79 -0.824 3.117
58 H14 H H14 N N N 0 0.506 2.021 2.78
59 H15 H H15 N N N 0 0.102 0.568 3.724
60 H17 H H17 N N N 0 2.882 1.007 2.78
61 H18 H H18 N N N 0 2.197 -0.392 3.643
62 H19 H H19 N N N 0 4.265 -1.011 2.41
63 H20 H H20 N N N 0 2.846 -1.873 1.769
64 H21 H H21 N N N 0 0.403 0.96 0.114
65 H22 H H22 N N N 0 1.847 1.786 0.746
66 H23 H H23 N N N 0 1.758 -1.054 -0.37
67 H24 H H24 N N N 0 2.43 0.371 -1.199
68 H25 H H25 N N N 0 4.097 0.654 0.598
69 H26 H H26 N N N 0 6.144 1.091 -0.286
70 H27 H H27 N N N 0 5.127 -3.943 -1.673
71 H28 H H28 N N N 0 7.682 -2.982 -2.623
72 H29 H H29 N N N 0 9.098 -0.972 -2.589
73 H30 H H30 N N N 0 9.085 1.53 -2.178
74 H31 H H31 N N N 0 10.353 3.21 -0.533
75 H32 H H32 N N N 0 8.928 4.058 -1.179
76 H36 H H36 N N N 0 -10.212 1.98 -2.315
77 H33 H H33 N N N 0 8.071 4.374 1.126
78 H34 H H34 N N N 0 9.496 3.527 1.772
79 H35 H H35 N N N 0 9.69 5.09 0.942



G4K : Chemical Bonds

Total Number of Bonds: 85
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBK CBL C C doub 1.38 N Y
2 CBK CBJ C C sing 1.39 N Y
3 CBL CBF C C sing 1.39 N Y
4 OBR CBP O C doub 1.21 N N
5 CBF NBG C N sing 1.39 N N
6 CBF CBE C C doub 1.4 N Y
7 CBJ NBO C N sing 1.4 N N
8 CBJ CBI C C doub 1.39 N Y
9 CBP NBO C N sing 1.35 N N
10 CBP CBQ C C sing 1.51 N N
11 CBQ CBS C C sing 1.53 N N
12 NBG CBH N C sing 1.35 N N
13 CBE CBI C C sing 1.39 N Y
14 CBE NBD C N sing 1.39 N N
15 CBH NBD C N sing 1.35 N N
16 CBH OBM C O doub 1.22 N N
17 NBD CBA N C sing 1.47 N N
18 CBA CAZ C C sing 1.53 N N
19 CBA CBB C C sing 1.53 N N
20 CAZ CAY C C sing 1.53 N N
21 CAY NAX C N sing 1.47 N N
22 CBB CBC C C sing 1.53 N N
23 CBC NAX C N sing 1.47 N N
24 NAX CAW N C sing 1.47 N N
25 CAW CAT C C sing 1.51 N N
26 CAS CAT C C doub 1.38 N Y
27 CAS CAR C C sing 1.38 N Y
28 CAT CAU C C sing 1.38 N Y
29 CAR CAL C C doub 1.39 N Y
30 CAU CAV C C doub 1.38 N Y
31 CAL CAV C C sing 1.39 N Y
32 CAL CAI C C sing 1.48 N N
33 NAJ CAI N C doub 1.32 N Y
34 NAJ CAE N C sing 1.33 N Y
35 CAI CAH C C sing 1.41 N Y
36 CAM CAN C C doub 1.38 N Y
37 CAM CAK C C sing 1.39 N Y
38 CAF CAE C C sing 1.46 N N
39 CAF CAA C C doub 1.34 N N
40 CAN CAO C C sing 1.38 N Y
41 CAE CAD C C doub 1.42 N Y
42 CAH CAK C C sing 1.48 N N
43 CAH CAG C C doub 1.39 N Y
44 CAK CAQ C C doub 1.39 N Y
45 CAA NAB C N sing 1.36 N N
46 CAO CAP C C doub 1.38 N Y
47 CAD CAG C C sing 1.4 N Y
48 CAD CAC C C sing 1.47 N N
49 CAQ CAP C C sing 1.38 N Y
50 NAB CAC N C sing 1.35 N N
51 CAC OBN C O doub 1.22 N N
52 CAM H1 C H sing 1.08 N N
53 CAN H2 C H sing 1.08 N N
54 CAO H3 C H sing 1.08 N N
55 CAP H4 C H sing 1.08 N N
56 CAQ H5 C H sing 1.08 N N
57 CAG H6 C H sing 1.08 N N
58 CAA H7 C H sing 1.08 N N
59 CAF H8 C H sing 1.08 N N
60 CAV H10 C H sing 1.08 N N
61 CAU H11 C H sing 1.08 N N
62 CAR H12 C H sing 1.08 N N
63 CAS H13 C H sing 1.08 N N
64 CAW H14 C H sing 1.09 N N
65 CAW H15 C H sing 1.09 N N
66 CBC H17 C H sing 1.09 N N
67 CBC H18 C H sing 1.09 N N
68 CBB H19 C H sing 1.09 N N
69 CBB H20 C H sing 1.09 N N
70 CAY H21 C H sing 1.09 N N
71 CAY H22 C H sing 1.09 N N
72 CAZ H23 C H sing 1.09 N N
73 CAZ H24 C H sing 1.09 N N
74 CBA H25 C H sing 1.09 N N
75 CBI H26 C H sing 1.08 N N
76 NBG H27 N H sing 0.97 N N
77 CBL H28 C H sing 1.08 N N
78 CBK H29 C H sing 1.08 N N
79 NBO H30 N H sing 0.97 N N
80 CBQ H31 C H sing 1.09 N N
81 CBQ H32 C H sing 1.09 N N
82 CBS H33 C H sing 1.09 N N
83 CBS H34 C H sing 1.09 N N
84 CBS H35 C H sing 1.09 N N
85 NAB H36 N H sing 0.97 N N



G4K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
G4K 6hhf Open in New Window Bound ligand 1 1