Chemical Components in the PDB

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8AI : Summary

Code

8AI

One-letter code

X

Molecule name

2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(4-fluorophenyl)methyl]-2-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),3(7)-dien-8-imine

Formula

C18 H19 F N2

Formal charge

0

Molecular weight

282.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C3=C(CCC3)C(=N)C4=C2CCC4)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CN2C3=C(CCC3)C(=N)C4=C2CCC4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2C3=C(CCC3)C(=N)C4=C2CCC4)F

IUPAC InChI

InChI=1S/C18H19FN2/c19-13-9-7-12(8-10-13)11-21-16-5-1-3-14(16)18(20)15-4-2-6-17(15)21/h7-10,20H,1-6,11H2

IUPAC InChI key

DTKPOBDBQAIYNS-UHFFFAOYSA-N
8AI

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-01

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned



8AI : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAJ C C1 N N N 0 -2.805 2.523 0.676
2 CAK C C2 N N N 0 -2.297 3.366 -0.518
3 CAL C C3 N N N 0 -1.042 2.579 -0.961
4 CAH C C4 N N N 0 -1.279 1.166 -0.496
5 CAI C C5 N N N 0 -2.273 1.142 0.425
6 CAM C C6 N N N 0 -2.711 -0.125 1.045
7 NAN N N1 N N N 0 -3.564 -0.193 2.053
8 CAO C C7 N N N 0 -2.091 -1.309 0.415
9 CAS C C8 N N N 0 -2.413 -2.755 0.654
10 CAR C C9 N N N 0 -1.786 -3.505 -0.545
11 CAQ C C10 N N N 0 -0.661 -2.538 -0.98
12 CAP C C11 N N N 0 -1.105 -1.179 -0.505
13 NAG N N2 N N N 0 -0.614 0.038 -0.911
14 CAF C C12 N N N 0 0.578 0.13 -1.758
15 CAE C C13 N Y N 0 1.812 0.117 -0.892
16 CAD C C14 N Y N 0 2.271 1.293 -0.327
17 CAC C C15 N Y N 0 3.402 1.283 0.467
18 CAB C C16 N Y N 0 4.075 0.095 0.697
19 FAA F F1 N N N 0 5.18 0.083 1.474
20 CAU C C17 N Y N 0 3.614 -1.082 0.132
21 CAT C C18 N Y N 0 2.48 -1.07 -0.658
22 H1 H H1 N N N 0 -2.411 2.916 1.613
23 H2 H H2 N N N 0 -3.039 3.396 -1.317
24 H3 H H3 N N N 0 -0.94 2.608 -2.046
25 H4 H H4 N N N 0 -3.814 -1.055 2.419
26 H6 H H6 N N N 0 -1.966 -3.094 1.589
27 H7 H H7 N N N 0 -3.493 -2.905 0.675
28 H8 H H8 N N N 0 -1.375 -4.465 -0.232
29 H9 H H9 N N N 0 -2.515 -3.638 -1.345
30 H10 H H10 N N N 0 0.281 -2.815 -0.505
31 H11 H H11 N N N 0 -0.555 -2.543 -2.065
32 H12 H H12 N N N 0 0.605 -0.719 -2.441
33 H13 H H13 N N N 0 0.546 1.056 -2.331
34 H14 H H14 N N N 0 1.746 2.219 -0.507
35 H15 H H15 N N N 0 3.761 2.201 0.907
36 H16 H H16 N N N 0 4.138 -2.009 0.31
37 H17 H H17 N N N 0 2.117 -1.988 -1.096
38 H18 H H18 N N N 0 -3.894 2.513 0.697
39 H19 H H19 N N N 0 -2.032 4.374 -0.198
40 H20 H H20 N N N 0 -0.151 2.99 -0.487



8AI : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAR CAS C C sing 1.55 N N
2 CAR CAQ C C sing 1.55 N N
3 CAS CAO C C sing 1.5 N N
4 NAN CAM N C doub 1.32 N N
5 CAQ CAP C C sing 1.51 N N
6 CAO CAM C C sing 1.48 N N
7 CAO CAP C C doub 1.35 N N
8 CAM CAI C C sing 1.48 N N
9 CAP NAG C N sing 1.37 N N
10 CAC CAD C C doub 1.38 N Y
11 CAC CAB C C sing 1.38 N Y
12 CAD CAE C C sing 1.38 N Y
13 CAI CAH C C doub 1.36 N N
14 CAI CAJ C C sing 1.5 N N
15 NAG CAH N C sing 1.37 N N
16 NAG CAF N C sing 1.47 N N
17 CAH CAL C C sing 1.51 N N
18 FAA CAB F C sing 1.35 N N
19 CAB CAU C C doub 1.38 N Y
20 CAF CAE C C sing 1.51 N N
21 CAJ CAK C C sing 1.55 N N
22 CAE CAT C C doub 1.38 N Y
23 CAU CAT C C sing 1.38 N Y
24 CAL CAK C C sing 1.55 N N
25 CAJ H1 C H sing 1.09 N N
26 CAK H2 C H sing 1.09 N N
27 CAL H3 C H sing 1.09 N N
28 NAN H4 N H sing 0.97 N N
29 CAS H6 C H sing 1.09 N N
30 CAS H7 C H sing 1.09 N N
31 CAR H8 C H sing 1.09 N N
32 CAR H9 C H sing 1.09 N N
33 CAQ H10 C H sing 1.09 N N
34 CAQ H11 C H sing 1.09 N N
35 CAF H12 C H sing 1.09 N N
36 CAF H13 C H sing 1.09 N N
37 CAD H14 C H sing 1.08 N N
38 CAC H15 C H sing 1.08 N N
39 CAU H16 C H sing 1.08 N N
40 CAT H17 C H sing 1.08 N N
41 CAJ H18 C H sing 1.09 N N
42 CAK H19 C H sing 1.09 N N
43 CAL H20 C H sing 1.09 N N



8AI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8AI 7w2p Open in New Window Bound ligand 1 1