Chemical Components in the PDB

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6GY : Summary

Code

6GY

One-letter code

X

Molecule name

5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine

Synonyms

Brigatinib

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.4 5-chloranyl-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

Formula

C29 H39 Cl N7 O2 P

Formal charge

0

Molecular weight

584.092 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N5CCN(C)CC5
SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)C2CCN(CC2)c3ccc(c(c3)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[P](C)(C)=O)n2)N4CCC(CC4)N5CCN(C)CC5
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1CCN(CC1)C2CCN(CC2)c3ccc(c(c3)OC)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl

IUPAC InChI

InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)

IUPAC InChI key

AILRADAXUVEEIR-UHFFFAOYSA-N
6GY

wwPDB Information

Atom count

79 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



6GY : 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 C1 C C1 N Y N 0 3.634 2.05 0.859
2 C2 C C2 N Y N 0 4.148 0.811 0.467
3 C3 C C3 N N N 0 9.567 0.244 -2.203
4 C4 C C4 N Y N 0 2.013 -0.059 0.504
5 C6 C C5 N Y N 0 2.272 2.164 1.061
6 C9 C C6 N Y N 0 -0.774 0.285 0.143
7 C10 C C7 N Y N 0 -2.144 0.457 0.195
8 C11 C C8 N Y N 0 -2.97 -0.622 0.481
9 C12 C C9 N Y N 0 -2.421 -1.875 0.715
10 C13 C C10 N Y N 0 -1.048 -2.049 0.663
11 O14 O O1 N N N 0 -0.509 -3.276 0.891
12 C15 C C11 N N N 0 -1.417 -4.341 1.179
13 C18 C C12 N N N 0 -6.225 1.139 0.467
14 C26 C C13 N N N 0 -10.353 1.839 -0.065
15 N3 N N1 N Y N 0 3.313 -0.21 0.301
16 N5 N N2 N Y N 0 1.497 1.105 0.871
17 N7 N N3 N N N 0 1.17 -1.141 0.317
18 C8 C C14 N Y N 0 -0.221 -0.966 0.376
19 N16 N N4 N N N 0 -4.357 -0.445 0.534
20 C17 C C15 N N N 0 -4.721 0.951 0.258
21 C19 C C16 N N N 0 -6.987 0.198 -0.471
22 C20 C C17 N N N 0 -6.555 -1.245 -0.196
23 C21 C C18 N N N 0 -5.041 -1.363 -0.385
24 N22 N N5 N N N 0 -8.431 0.333 -0.235
25 C23 C C19 N N N 0 -9.194 -0.558 -1.12
26 C24 C C20 N N N 0 -10.684 -0.447 -0.789
27 N25 N N6 N N N 0 -11.117 0.949 -0.95
28 C27 C C21 N N N 0 -8.863 1.728 -0.397
29 C28 C C22 N N N 0 -12.56 1.083 -0.714
30 N29 N N7 N N N 0 5.509 0.649 0.252
31 C30 C C23 N Y N 0 6.03 -0.623 0.0
32 C31 C C24 N Y N 0 7.275 -0.758 -0.602
33 C32 C C25 N Y N 0 7.787 -2.016 -0.85
34 C33 C C26 N Y N 0 7.062 -3.141 -0.501
35 C34 C C27 N Y N 0 5.823 -3.01 0.098
36 C35 C C28 N Y N 0 5.307 -1.755 0.354
37 P1 P P1 N N N 0 8.226 0.717 -1.061
38 C37 C C29 N N N 0 8.942 1.469 0.437
39 O41 O O2 N N N 0 7.334 1.693 -1.725
40 CL CL CL1 N N N 0 4.684 3.412 1.096
41 H1 H H1 N N N 0 9.139 -0.206 -3.099
42 H2 H H2 N N N 0 10.139 1.13 -2.479
43 H3 H H3 N N N 0 10.224 -0.475 -1.713
44 H4 H H4 N N N 0 1.843 3.106 1.369
45 H5 H H5 N N N 0 -0.132 1.124 -0.084
46 H6 H H6 N N N 0 -2.572 1.432 0.014
47 H7 H H7 N N N 0 -3.064 -2.714 0.938
48 H8 H H8 N N N 0 -2.1 -4.473 0.34
49 H9 H H9 N N N 0 -0.857 -5.263 1.34
50 H10 H H10 N N N 0 -1.987 -4.1 2.077
51 H11 H H11 N N N 0 -6.481 0.907 1.501
52 H12 H H12 N N N 0 -6.497 2.171 0.247
53 H13 H H13 N N N 0 -10.682 2.868 -0.213
54 H14 H H14 N N N 0 -10.517 1.55 0.972
55 H15 H H15 N N N 0 1.541 -2.021 0.144
56 H16 H H16 N N N 0 -4.464 1.196 -0.773
57 H17 H H17 N N N 0 -4.175 1.609 0.934
58 H18 H H18 N N N 0 -6.762 0.454 -1.506
59 H19 H H19 N N N 0 -6.815 -1.514 0.828
60 H20 H H20 N N N 0 -7.062 -1.916 -0.889
61 H21 H H21 N N N 0 -4.782 -1.108 -1.413
62 H22 H H22 N N N 0 -4.727 -2.386 -0.176
63 H24 H H24 N N N 0 -9.03 -0.268 -2.158
64 H25 H H25 N N N 0 -8.865 -1.587 -0.973
65 H26 H H26 N N N 0 -11.255 -1.085 -1.463
66 H27 H H27 N N N 0 -10.853 -0.763 0.241
67 H29 H H29 N N N 0 -8.694 2.044 -1.426
68 H30 H H30 N N N 0 -8.292 2.366 0.278
69 H31 H H31 N N N 0 -12.865 2.112 -0.906
70 H32 H H32 N N N 0 -13.102 0.413 -1.382
71 H33 H H33 N N N 0 -12.785 0.825 0.32
72 H34 H H34 N N N 0 6.098 1.419 0.278
73 H35 H H35 N N N 0 8.755 -2.122 -1.318
74 H36 H H36 N N N 0 7.465 -4.124 -0.697
75 H37 H H37 N N N 0 5.259 -3.89 0.369
76 H38 H H38 N N N 0 4.339 -1.653 0.822
77 H39 H H39 N N N 0 9.513 2.356 0.162
78 H40 H H40 N N N 0 8.14 1.752 1.12
79 H41 H H41 N N N 0 9.599 0.751 0.927



6GY : Chemical Bonds

Total Number of Bonds: 83
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 N25 C N sing 1.47 N N
2 N25 C26 N C sing 1.47 N N
3 N25 C24 N C sing 1.47 N N
4 C26 C27 C C sing 1.53 N N
5 C27 N22 C N sing 1.47 N N
6 C24 C23 C C sing 1.53 N N
7 C23 N22 C N sing 1.47 N N
8 N22 C19 N C sing 1.47 N N
9 C20 C19 C C sing 1.53 N N
10 C20 C21 C C sing 1.53 N N
11 C19 C18 C C sing 1.53 N N
12 C21 N16 C N sing 1.47 N N
13 C18 C17 C C sing 1.53 N N
14 N16 C17 N C sing 1.47 N N
15 N16 C11 N C sing 1.4 N N
16 C34 C33 C C doub 1.38 N Y
17 C34 C35 C C sing 1.38 N Y
18 C33 C32 C C sing 1.38 N Y
19 C11 C12 C C doub 1.39 N Y
20 C11 C10 C C sing 1.39 N Y
21 C12 C13 C C sing 1.38 N Y
22 C35 C30 C C doub 1.39 N Y
23 C10 C9 C C doub 1.38 N Y
24 C32 C31 C C doub 1.38 N Y
25 C13 O14 C O sing 1.36 N N
26 C13 C8 C C doub 1.39 N Y
27 O14 C15 O C sing 1.43 N N
28 C30 C31 C C sing 1.39 N Y
29 C30 N29 C N sing 1.4 N N
30 C9 C8 C C sing 1.39 N Y
31 C8 N7 C N sing 1.4 N N
32 C31 P1 C P sing 1.81 N N
33 N29 C2 N C sing 1.39 N N
34 N3 C2 N C doub 1.33 N Y
35 N3 C4 N C sing 1.32 N Y
36 N7 C4 N C sing 1.38 N N
37 C2 C1 C C sing 1.4 N Y
38 C4 N5 C N doub 1.33 N Y
39 C3 P1 C P sing 1.82 N N
40 P1 O41 P O doub 1.48 N N
41 P1 C37 P C sing 1.82 N N
42 C1 C6 C C doub 1.38 N Y
43 C1 CL C CL sing 1.74 N N
44 N5 C6 N C sing 1.33 N Y
45 C3 H1 C H sing 1.09 N N
46 C3 H2 C H sing 1.09 N N
47 C3 H3 C H sing 1.09 N N
48 C6 H4 C H sing 1.08 N N
49 C9 H5 C H sing 1.08 N N
50 C10 H6 C H sing 1.08 N N
51 C12 H7 C H sing 1.08 N N
52 C15 H8 C H sing 1.09 N N
53 C15 H9 C H sing 1.09 N N
54 C15 H10 C H sing 1.09 N N
55 C18 H11 C H sing 1.09 N N
56 C18 H12 C H sing 1.09 N N
57 C26 H13 C H sing 1.09 N N
58 C26 H14 C H sing 1.09 N N
59 N7 H15 N H sing 0.97 N N
60 C17 H16 C H sing 1.09 N N
61 C17 H17 C H sing 1.09 N N
62 C19 H18 C H sing 1.09 N N
63 C20 H19 C H sing 1.09 N N
64 C20 H20 C H sing 1.09 N N
65 C21 H21 C H sing 1.09 N N
66 C21 H22 C H sing 1.09 N N
67 C23 H24 C H sing 1.09 N N
68 C23 H25 C H sing 1.09 N N
69 C24 H26 C H sing 1.09 N N
70 C24 H27 C H sing 1.09 N N
71 C27 H29 C H sing 1.09 N N
72 C27 H30 C H sing 1.09 N N
73 C28 H31 C H sing 1.09 N N
74 C28 H32 C H sing 1.09 N N
75 C28 H33 C H sing 1.09 N N
76 N29 H34 N H sing 0.97 N N
77 C32 H35 C H sing 1.08 N N
78 C33 H36 C H sing 1.08 N N
79 C34 H37 C H sing 1.08 N N
80 C35 H38 C H sing 1.08 N N
81 C37 H39 C H sing 1.09 N N
82 C37 H40 C H sing 1.09 N N
83 C37 H41 C H sing 1.09 N N



6GY : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
6GY 6mx8 Open in New Window Bound ligand 1 1
6GY 7aem Open in New Window Bound ligand 1 1
6GY 7zym Open in New Window Bound ligand 1 1
6GY 8h7x Open in New Window Bound ligand 1 1