Chemical Components in the PDB

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7IF : Summary

Code

7IF

One-letter code

X

Molecule name

N-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[5-(aminomethyl)-4-(2-methoxyethylamino)pyridin-2-yl]-7-[2,2,2-tris(fluoranyl)ethanoyl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide

Formula

C20 H23 F3 N6 O3

Formal charge

0

Molecular weight

452.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
SMILES OpenEye OEToolkits 2.0.7 COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 COCCNc1cc(NC(=O)N2CCCc3ccc(nc23)C(=O)C(F)(F)F)ncc1CN
Canonical SMILES OpenEye OEToolkits 2.0.7 COCCNc1cc(ncc1CN)NC(=O)N2CCCc3c2nc(cc3)C(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C20H23F3N6O3/c1-32-8-6-25-15-9-16(26-11-13(15)10-24)28-19(31)29-7-2-3-12-4-5-14(27-18(12)29)17(30)20(21,22)23/h4-5,9,11H,2-3,6-8,10,24H2,1H3,(H2,25,26,28,31)

IUPAC InChI key

OEKVHZLDKRFXOH-UHFFFAOYSA-N
7IF

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



7IF : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 FAN F F1 N N N 0 -1.369 -3.763 -1.228
2 CAM C C1 N N N 0 -1.551 -2.895 -0.146
3 FAO F F2 N N N 0 -1.037 -3.483 1.015
4 FAP F F3 N N N 0 -0.881 -1.693 -0.395
5 CAK C C2 N N N 0 -3.021 -2.623 0.038
6 OAL O O1 N N N 0 -3.799 -3.546 0.149
7 CAB C C3 N Y N 0 -3.514 -1.233 0.083
8 CAC C C4 N Y N 0 -4.866 -0.986 0.319
9 CAD C C5 N Y N 0 -5.315 0.325 0.357
10 NAA N N1 N Y N 0 -2.666 -0.227 -0.098
11 CAF C C6 N Y N 0 -3.063 1.034 -0.061
12 CAE C C7 N Y N 0 -4.402 1.349 0.157
13 CAG C C8 N N N 0 -4.883 2.774 0.192
14 CAH C C9 N N N 0 -3.719 3.724 0.473
15 CAI C C10 N N N 0 -2.579 3.414 -0.506
16 NAJ N N2 N N N 0 -2.119 2.045 -0.255
17 CAQ C C11 N N N 0 -0.802 1.767 -0.189
18 OAR O O2 N N N 0 -0.429 0.619 -0.044
19 NAS N N3 N N N 0 0.103 2.762 -0.282
20 CAT C C12 N Y N 0 1.455 2.496 -0.074
21 CAU C C13 N Y N 0 1.932 1.202 -0.225
22 NAY N N4 N Y N 0 2.273 3.483 0.26
23 CAX C C14 N Y N 0 3.562 3.28 0.467
24 CAW C C15 N Y N 0 4.109 2.022 0.342
25 CAZ C C16 N N N 0 5.581 1.804 0.581
26 NBA N N5 N N N 0 6.281 1.738 -0.709
27 CAV C C17 N Y N 0 3.284 0.952 -0.014
28 NBB N N6 N N N 0 3.803 -0.332 -0.154
29 CBC C C18 N N N 0 2.922 -1.441 -0.529
30 CBD C C19 N N N 0 3.737 -2.733 -0.615
31 OBE O O3 N N N 0 4.236 -3.068 0.681
32 CBF C C20 N N N 0 5.015 -4.266 0.712
33 H3 H H3 N N N 0 -5.554 -1.804 0.471
34 H4 H H4 N N N 0 -6.357 0.545 0.538
35 H5 H H5 N N N 0 -5.331 3.027 -0.769
36 H6 H H6 N N N 0 -5.631 2.883 0.977
37 H7 H H7 N N N 0 -4.047 4.755 0.336
38 H8 H H8 N N N 0 -3.372 3.584 1.497
39 H9 H H9 N N N 0 -2.942 3.488 -1.531
40 H10 H H10 N N N 0 -1.76 4.116 -0.353
41 H11 H H11 N N N 0 -0.188 3.663 -0.495
42 H12 H H12 N N N 0 1.263 0.4 -0.501
43 H13 H H13 N N N 0 4.195 4.112 0.738
44 H14 H H14 N N N 0 5.98 2.629 1.169
45 H15 H H15 N N N 0 5.726 0.868 1.121
46 H16 H H16 N N N 0 6.109 2.568 -1.257
47 H17 H H17 N N N 0 7.271 1.592 -0.576
48 H19 H H19 N N N 0 4.748 -0.493 -0.004
49 H20 H H20 N N N 0 2.14 -1.553 0.222
50 H21 H H21 N N N 0 2.468 -1.233 -1.498
51 H22 H H22 N N N 0 3.101 -3.54 -0.979
52 H23 H H23 N N N 0 4.572 -2.591 -1.301
53 H24 H H24 N N N 0 4.406 -5.105 0.375
54 H25 H H25 N N N 0 5.877 -4.156 0.054
55 H26 H H26 N N N 0 5.357 -4.451 1.73



7IF : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CBD CBC C C sing 1.53 N N
2 CBD OBE C O sing 1.43 N N
3 CBC NBB C N sing 1.47 N N
4 OBE CBF O C sing 1.43 N N
5 NBB CAV N C sing 1.39 N N
6 OAR CAQ O C doub 1.22 N N
7 CAI CAH C C sing 1.53 N N
8 CAI NAJ C N sing 1.47 N N
9 CAV CAU C C doub 1.39 N Y
10 CAV CAW C C sing 1.4 N Y
11 CAH CAG C C sing 1.53 N N
12 CAU CAT C C sing 1.39 N Y
13 CAQ NAJ C N sing 1.35 N N
14 CAQ NAS C N sing 1.35 N N
15 NBA CAZ N C sing 1.47 N N
16 CAZ CAW C C sing 1.51 N N
17 CAW CAX C C doub 1.38 N Y
18 NAJ CAF N C sing 1.4 N N
19 CAT NAS C N sing 1.39 N N
20 CAT NAY C N doub 1.32 N Y
21 CAG CAE C C sing 1.5 N N
22 CAX NAY C N sing 1.32 N Y
23 CAF CAE C C doub 1.39 N Y
24 CAF NAA C N sing 1.32 N Y
25 CAE CAD C C sing 1.39 N Y
26 NAA CAB N C doub 1.33 N Y
27 CAD CAC C C doub 1.39 N Y
28 FAN CAM F C sing 1.4 N N
29 CAB CAC C C sing 1.39 N Y
30 CAB CAK C C sing 1.48 N N
31 CAK CAM C C sing 1.51 N N
32 CAK OAL C O doub 1.21 N N
33 CAM FAO C F sing 1.4 N N
34 CAM FAP C F sing 1.4 N N
35 CAC H3 C H sing 1.08 N N
36 CAD H4 C H sing 1.08 N N
37 CAG H5 C H sing 1.09 N N
38 CAG H6 C H sing 1.09 N N
39 CAH H7 C H sing 1.09 N N
40 CAH H8 C H sing 1.09 N N
41 CAI H9 C H sing 1.09 N N
42 CAI H10 C H sing 1.09 N N
43 NAS H11 N H sing 0.97 N N
44 CAU H12 C H sing 1.08 N N
45 CAX H13 C H sing 1.08 N N
46 CAZ H14 C H sing 1.09 N N
47 CAZ H15 C H sing 1.09 N N
48 NBA H16 N H sing 1.01 N N
49 NBA H17 N H sing 1.01 N N
50 NBB H19 N H sing 0.97 N N
51 CBC H20 C H sing 1.09 N N
52 CBC H21 C H sing 1.09 N N
53 CBD H22 C H sing 1.09 N N
54 CBD H23 C H sing 1.09 N N
55 CBF H24 C H sing 1.09 N N
56 CBF H25 C H sing 1.09 N N
57 CBF H26 C H sing 1.09 N N



7IF : Used in PDB Entries

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