Chemical Components in the PDB

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7GI : Summary

Code

7GI

One-letter code

X

Molecule name

Repotrectinib

Systematic names

Not Assigned

Formula

C18 H18 F N5 O2

Formal charge

0

Molecular weight

355.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc(F)ccc4O1)nc23
SMILES OpenEye OEToolkits 2.0.7 CC1CNC(=O)c2cnn3c2nc(cc3)NC(c4cc(ccc4O1)F)C
Canonical SMILES CACTVS 3.385 C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CNC(=O)c2cnn3c2nc(cc3)N[C@@H](c4cc(ccc4O1)F)C

IUPAC InChI

InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

IUPAC InChI key

FIKPXCOQUIZNHB-WDEREUQCSA-N
7GI

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-01

Last modified at

2021-10-08

Status

Released

Obsoleted

Not Assigned



7GI : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C1 N N N 0 -2.723 -1.878 -0.058
2 O O O1 N N N 0 -3.375 -2.894 -0.176
3 N N N1 N N N 0 -1.353 -1.827 -0.106
4 C1 C C2 N N N 0 -0.584 -3.059 -0.37
5 C2 C C3 S N N 0 0.879 -2.703 -0.015
6 C3 C C4 N N N 0 0.956 -2.469 1.497
7 O1 O O2 N N N 0 1.221 -1.519 -0.73
8 C4 C C5 N Y N 0 2.307 -0.783 -0.401
9 C5 C C6 N Y N 0 3.413 -1.45 0.122
10 C6 C C7 N Y N 0 4.503 -0.755 0.604
11 C7 C C8 N Y N 0 4.514 0.627 0.525
12 F F F1 N N N 0 5.564 1.323 1.013
13 C8 C C9 N Y N 0 3.456 1.286 -0.061
14 C9 C C10 N Y N 0 2.354 0.59 -0.557
15 C10 C C11 R N N 0 1.339 1.416 -1.29
16 C11 C C12 N N N 0 0.478 0.625 -2.253
17 N1 N N2 N N N 0 0.589 2.32 -0.404
18 C17 C C13 N Y N 0 -0.744 2.073 -0.099
19 N4 N N3 N Y N 0 -1.276 0.873 -0.16
20 C13 C C14 N Y N 0 -2.552 0.644 0.129
21 C12 C C15 N Y N 0 -3.319 -0.546 0.174
22 C14 C C16 N Y N 0 -4.631 -0.181 0.475
23 C16 C C18 N Y N 0 -1.574 3.154 0.29
24 N3 N N4 N Y N 0 -4.668 1.119 0.653
25 N2 N N5 N Y N 0 -3.393 1.665 0.47
26 C15 C C17 N Y N 0 -2.881 2.929 0.566
27 H1 H H1 N N N 0 -0.878 -0.991 0.046
28 H2 H H2 N N N 0 -0.928 -3.869 0.266
29 H3 H H3 N N N 0 -0.649 -3.33 -1.42
30 H4 H H4 N N N 0 1.529 -3.524 -0.299
31 H5 H H5 N N N 0 0.652 -3.375 2.02
32 H6 H H6 N N N 0 1.98 -2.216 1.773
33 H7 H H7 N N N 0 0.292 -1.65 1.772
34 H8 H H8 N N N 0 3.408 -2.53 0.172
35 H9 H H9 N N N 0 5.344 -1.281 1.029
36 H10 H H10 N N N 0 3.467 2.364 -0.142
37 H11 H H11 N N N 0 1.956 2.097 -1.944
38 H12 H H12 N N N 0 -0.068 -0.143 -1.706
39 H13 H H13 N N N 0 -0.229 1.295 -2.742
40 H14 H H14 N N N 0 1.112 0.155 -3.005
41 H15 H H15 N N N 0 1.035 3.121 -0.016
42 H16 H H16 N N N 0 -5.474 -0.852 0.556
43 H17 H H17 N N N 0 -3.522 3.749 0.859
44 H18 H H18 N N N 0 -1.157 4.146 0.363



7GI : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 F C7 F C sing 1.35 N N
2 C11 C10 C C sing 1.51 N N
3 C8 C7 C C doub 1.38 N Y
4 C8 C9 C C sing 1.39 N Y
5 C7 C6 C C sing 1.38 N Y
6 N1 C10 N C sing 1.47 N N
7 N1 C17 N C sing 1.39 N N
8 C10 C9 C C sing 1.5 N N
9 C9 C4 C C doub 1.38 N Y
10 C6 C5 C C doub 1.38 N Y
11 C16 C17 C C sing 1.42 N Y
12 C16 C15 C C doub 1.35 N Y
13 C17 N4 C N doub 1.31 N Y
14 C4 C5 C C sing 1.39 N Y
15 C4 O1 C O sing 1.35 N N
16 C15 N2 C N sing 1.37 N Y
17 O1 C2 O C sing 1.42 N N
18 N4 C13 N C sing 1.33 N Y
19 N2 C13 N C sing 1.37 N Y
20 N2 N3 N N sing 1.4 N Y
21 C13 C12 C C doub 1.42 N Y
22 C2 C3 C C sing 1.53 N N
23 C2 C1 C C sing 1.55 N N
24 N C1 N C sing 1.48 N N
25 N C N C sing 1.37 N N
26 N3 C14 N C doub 1.31 N Y
27 C12 C C C sing 1.48 N N
28 C12 C14 C C sing 1.39 N Y
29 C O C O doub 1.21 N N
30 N H1 N H sing 0.97 N N
31 C1 H2 C H sing 1.09 N N
32 C1 H3 C H sing 1.09 N N
33 C2 H4 C H sing 1.08 N N
34 C3 H5 C H sing 1.09 N N
35 C3 H6 C H sing 1.09 N N
36 C3 H7 C H sing 1.09 N N
37 C5 H8 C H sing 1.08 N N
38 C6 H9 C H sing 1.08 N N
39 C8 H10 C H sing 1.08 N N
40 C10 H11 C H sing 1.13 N N
41 C11 H12 C H sing 1.09 N N
42 C11 H13 C H sing 1.09 N N
43 C11 H14 C H sing 1.09 N N
44 N1 H15 N H sing 1.0 N N
45 C14 H16 C H sing 1.08 N N
46 C15 H17 C H sing 1.08 N N
47 C16 H18 C H sing 1.08 N N



7GI : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
7GI 7vkn Open in New Window Bound ligand 1 1
7GI 7vko Open in New Window Bound ligand 1 1