Chemical Components in the PDB

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G65 : Summary

Code

G65

One-letter code

X

Molecule name

Masitinib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

Formula

C28 H30 N6 O S

Formal charge

0

Molecular weight

498.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5cccnc5)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2nc(cs2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

IUPAC InChI

InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)

IUPAC InChI key

WJEOLQLKVOPQFV-UHFFFAOYSA-N
G65

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-21

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned



G65 : 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 CAA C C25 N Y N 0 7.917 -1.748 1.031
2 CAB C C26 N Y N 0 8.988 -2.613 1.172
3 CAC C C27 N Y N 0 9.057 -3.741 0.374
4 CAE C C28 N Y N 0 7.078 -3.213 -0.681
5 CAF C C24 N Y N 0 6.939 -2.053 0.08
6 CAG C C23 N Y N 0 5.77 -1.161 -0.112
7 CAH C C22 N Y N 0 4.809 -1.419 -1.016
8 CAJ C C21 N Y N 0 4.535 0.651 0.347
9 CAM C C20 N Y N 0 2.95 2.431 0.71
10 CAN C C15 N Y N 0 1.806 1.652 0.603
11 CAO C C14 N Y N 0 0.585 2.253 0.331
12 CAP C C16 N Y N 0 0.513 3.63 0.16
13 CAQ C C17 N Y N 0 1.653 4.402 0.268
14 CAR C C18 N Y N 0 2.87 3.808 0.544
15 CAS C C19 N N N 0 4.111 4.654 0.661
16 CAU C C13 N N N 0 -1.521 1.798 -0.676
17 CAV C C12 N Y N 0 -2.693 0.916 -0.864
18 CAX C C11 N Y N 0 -3.68 1.251 -1.793
19 CAY C C10 N Y N 0 -4.771 0.424 -1.963
20 CAZ C C7 N Y N 0 -4.888 -0.735 -1.216
21 CBA C C8 N Y N 0 -3.91 -1.075 -0.298
22 CBB C C9 N Y N 0 -2.814 -0.257 -0.117
23 CBC C C6 N N N 0 -6.082 -1.633 -1.408
24 CBE C C1 N N N 0 -6.761 -1.465 0.911
25 CBF C C2 N N N 0 -7.867 -0.959 1.84
26 CBH C C4 N N N 0 -9.515 -1.414 0.126
27 CBI C C5 N N N 0 -8.41 -1.921 -0.803
28 CBJ C C3 N N N 0 -10.195 -1.247 2.445
29 H1 H H1 N N N 0 -5.835 -0.933 1.124
30 H10 H H10 N N N 0 -9.665 -0.347 -0.034
31 H11 H H11 N N N 0 -8.279 -2.994 -0.662
32 H12 H H12 N N N 0 -8.684 -1.72 -1.838
33 H14 H H14 N N N 0 -5.797 -2.665 -1.203
34 H15 H H15 N N N 0 -6.437 -1.551 -2.435
35 H16 H H16 N N N 0 -4.006 -1.983 0.279
36 H17 H H17 N N N 0 -2.052 -0.523 0.6
37 H18 H H18 N N N 0 -5.535 0.682 -2.681
38 H19 H H19 N N N 0 -3.589 2.155 -2.377
39 H2 H H2 N N N 0 -6.612 -2.533 1.071
40 H20 H H20 N N N 0 -0.687 0.697 0.792
41 H21 H H21 N N N 0 1.865 0.582 0.731
42 H22 H H22 N N N 0 -0.436 4.098 -0.056
43 H23 H H23 N N N 0 1.594 5.472 0.135
44 H24 H H24 N N N 0 4.238 4.973 1.695
45 H25 H H25 N N N 0 4.979 4.071 0.352
46 H26 H H26 N N N 0 4.016 5.53 0.019
47 H27 H H27 N N N 0 4.79 2.238 1.621
48 H28 H H28 N N N 0 4.779 -2.269 -1.682
49 H29 H H29 N N N 0 7.838 -0.86 1.641
50 H3 H H3 N N N 0 -7.593 -1.16 2.875
51 H30 H H30 N N N 0 9.763 -2.409 1.897
52 H31 H H31 N N N 0 9.892 -4.417 0.481
53 H32 H H32 N N N 0 6.331 -3.46 -1.421
54 H4 H H4 N N N 0 -7.997 0.114 1.699
55 H6 H H6 N N N 0 -10.357 -0.172 2.364
56 H7 H H7 N N N 0 -11.114 -1.773 2.188
57 H8 H H8 N N N 0 -9.907 -1.494 3.467
58 H9 H H9 N N N 0 -10.442 -1.947 -0.087
59 NAD N N6 N Y N 0 8.119 -4.002 -0.516
60 NAK N N5 N Y N 0 5.595 -0.052 0.604
61 NAL N N4 N N N 0 4.182 1.83 0.984
62 NAT N N3 N N N 0 -0.57 1.472 0.222
63 NBD N N2 N N N 0 -7.152 -1.229 -0.486
64 NBG N N1 N N N 0 -9.125 -1.651 1.523
65 OAW O O1 N N N 0 -1.416 2.817 -1.331
66 SAI S S1 N Y N 0 3.611 -0.13 -0.932



G65 : Chemical Bonds

Total Number of Bonds: 70
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBI CBH C C sing 1.53 N N
2 CBI NBD C N sing 1.47 N N
3 CBH NBG C N sing 1.47 N N
4 CBC NBD C N sing 1.47 N N
5 CBC CAZ C C sing 1.51 N N
6 CAY CAZ C C doub 1.38 N Y
7 CAY CAX C C sing 1.38 N Y
8 NBG CBJ N C sing 1.47 N N
9 NBG CBF N C sing 1.47 N N
10 NBD CBE N C sing 1.47 N N
11 CAZ CBA C C sing 1.38 N Y
12 CAX CAV C C doub 1.4 N Y
13 CBE CBF C C sing 1.53 N N
14 CBA CBB C C doub 1.38 N Y
15 CAV CBB C C sing 1.4 N Y
16 CAV CAU C C sing 1.48 N N
17 OAW CAU O C doub 1.22 N N
18 CAU NAT C N sing 1.35 N N
19 CAH SAI C S sing 1.76 N Y
20 CAH CAG C C doub 1.34 N Y
21 NAT CAO N C sing 1.4 N N
22 SAI CAJ S C sing 1.76 N Y
23 NAD CAE N C doub 1.32 N Y
24 NAD CAC N C sing 1.32 N Y
25 CAE CAF C C sing 1.39 N Y
26 CAF CAG C C sing 1.48 N N
27 CAF CAA C C doub 1.4 N Y
28 CAC CAB C C doub 1.38 N Y
29 CAG NAK C N sing 1.33 N Y
30 CAB CAA C C sing 1.38 N Y
31 CAN CAO C C doub 1.39 N Y
32 CAN CAM C C sing 1.39 N Y
33 CAJ NAK C N doub 1.3 N Y
34 CAJ NAL C N sing 1.39 N N
35 CAO CAP C C sing 1.39 N Y
36 NAL CAM N C sing 1.4 N N
37 CAM CAR C C doub 1.39 N Y
38 CAP CAQ C C doub 1.38 N Y
39 CAR CAQ C C sing 1.38 N Y
40 CAR CAS C C sing 1.51 N N
41 CBE H1 C H sing 1.09 N N
42 CBE H2 C H sing 1.09 N N
43 CBF H3 C H sing 1.09 N N
44 CBF H4 C H sing 1.09 N N
45 CBJ H6 C H sing 1.09 N N
46 CBJ H7 C H sing 1.09 N N
47 CBJ H8 C H sing 1.09 N N
48 CBH H9 C H sing 1.09 N N
49 CBH H10 C H sing 1.09 N N
50 CBI H11 C H sing 1.09 N N
51 CBI H12 C H sing 1.09 N N
52 CBC H14 C H sing 1.09 N N
53 CBC H15 C H sing 1.09 N N
54 CBA H16 C H sing 1.08 N N
55 CBB H17 C H sing 1.08 N N
56 CAY H18 C H sing 1.08 N N
57 CAX H19 C H sing 1.08 N N
58 NAT H20 N H sing 0.97 N N
59 CAN H21 C H sing 1.08 N N
60 CAP H22 C H sing 1.08 N N
61 CAQ H23 C H sing 1.08 N N
62 CAS H24 C H sing 1.09 N N
63 CAS H25 C H sing 1.09 N N
64 CAS H26 C H sing 1.09 N N
65 NAL H27 N H sing 0.97 N N
66 CAH H28 C H sing 1.08 N N
67 CAA H29 C H sing 1.08 N N
68 CAB H30 C H sing 1.08 N N
69 CAC H31 C H sing 1.08 N N
70 CAE H32 C H sing 1.08 N N



G65 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
G65 5mql Open in New Window Bound ligand 1 1
G65 7ju7 Open in New Window Bound ligand 1 1