Chemical Components in the PDB

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0OQ : Summary

Code

0OQ

One-letter code

X

Molecule name

(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Formula

C19 H17 F3 N2 O2

Formal charge

0

Molecular weight

362.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
SMILES CACTVS 3.370 FC(F)(F)c1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)C(F)(F)F

IUPAC InChI

InChI=1S/C19H17F3N2O2/c20-19(21,22)15-6-4-13(5-7-15)18(26)23-9-12-8-14(11-23)16-2-1-3-17(25)24(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1

IUPAC InChI key

FENJYCPCZAMGTO-GXTWGEPZSA-N
0OQ

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-03

Last modified at

2012-11-30

Status

Released

Obsoleted

Not Assigned



0OQ : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAF C CAF N N N 0 3.842 2.317 1.131
2 CAG C CAG N N N 0 4.133 0.967 0.904
3 CAH C CAH N Y N 0 -1.568 -1.662 0.211
4 CAI C CAI N Y N 0 -1.295 0.475 1.3
5 CAJ C CAJ N Y N 0 -2.843 -1.297 -0.17
6 CAK C CAK N Y N 0 -2.57 0.829 0.909
7 CAL C CAL N N N 0 2.831 2.901 0.425
8 CAM C CAM N N N 0 3.437 -1.689 -1.572
9 CAN C CAN N N N 0 1.016 -1.916 -0.928
10 CAO C CAO N N N 0 2.842 -1.976 0.81
11 CAP C CAP N N N 0 1.878 0.222 -1.948
12 CAQ C CAQ N N N 0 0.585 -1.158 1.359
13 CAR C CAR N Y N 0 -0.782 -0.774 0.948
14 CAS C CAS N Y N 0 -3.343 -0.055 0.178
15 CAT C CAT N N N 0 3.443 0.259 -0.03
16 CAU C CAU N N N 0 2.131 2.14 -0.521
17 CAV C CAV S N N 0 1.999 -1.291 -1.908
18 CAW C CAW R N N 0 3.758 -1.212 -0.161
19 CAZ C CAZ N N N 0 -4.737 0.336 -0.241
20 FAC F FAC N N N 0 -4.799 1.722 -0.418
21 FAD F FAD N N N 0 -5.059 -0.302 -1.444
22 FAE F FAE N N N 0 -5.647 -0.049 0.749
23 H1 H H1 N N N 0 2.574 3.937 0.593
24 H10 H H10 N N N 0 4.122 -1.218 -2.277
25 H11 H H11 N N N 0 4.807 -1.393 0.073
26 H12 H H12 N N N 0 3.021 -3.048 0.723
27 H13 H H13 N N N 0 3.032 -1.651 1.833
28 H14 H H14 N N N 0 -1.178 -2.631 -0.062
29 H15 H H15 N N N 0 -3.451 -1.983 -0.74
30 H16 H H16 N N N 0 -2.968 1.796 1.181
31 H17 H H17 N N N 0 -0.693 1.166 1.871
32 H2 H H2 N N N 0 4.408 2.886 1.854
33 H3 H H3 N N N 0 4.913 0.484 1.473
34 H4 H H4 N N N 0 0.823 0.491 -1.977
35 H5 H H5 N N N 0 2.36 0.591 -2.853
36 H6 H H6 N N N 0 1.764 -1.675 -2.9
37 H7 H H7 N N N 0 0.027 -1.484 -1.084
38 H8 H H8 N N N 0 0.969 -2.991 -1.1
39 H9 H H9 N N N 0 3.54 -2.773 -1.629
40 NAX N NAX N N N 0 1.445 -1.663 0.453
41 NAY N NAY N N N 0 2.498 0.862 -0.787
42 OAA O OAA N N N 0 0.933 -1.019 2.516
43 OAB O OAB N N N 0 1.18 2.63 -1.108



0OQ : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 FAD CAZ F C sing 1.4 N N
2 OAA CAQ O C doub 1.22 N N
3 OAB CAU O C doub 1.22 N N
4 FAC CAZ F C sing 1.4 N N
5 CAZ CAS C C sing 1.51 N N
6 CAZ FAE C F sing 1.4 N N
7 CAK CAI C C doub 1.38 N Y
8 CAK CAS C C sing 1.38 N Y
9 CAI CAR C C sing 1.4 N Y
10 CAS CAJ C C doub 1.38 N Y
11 CAJ CAH C C sing 1.38 N Y
12 CAH CAR C C doub 1.4 N Y
13 CAQ CAR C C sing 1.48 N N
14 CAQ NAX C N sing 1.35 N N
15 CAU CAL C C sing 1.4 N N
16 CAU NAY C N sing 1.36 N N
17 CAL CAF C C doub 1.36 N N
18 CAP NAY C N sing 1.46 N N
19 CAP CAV C C sing 1.52 N N
20 CAN NAX C N sing 1.47 N N
21 CAN CAV C C sing 1.52 N N
22 NAX CAO N C sing 1.48 N N
23 NAY CAT N C sing 1.35 N N
24 CAF CAG C C sing 1.4 N N
25 CAV CAM C C sing 1.53 N N
26 CAT CAG C C doub 1.36 N N
27 CAT CAW C C sing 1.51 N N
28 CAO CAW C C sing 1.54 N N
29 CAW CAM C C sing 1.52 N N
30 CAL H1 C H sing 1.08 N N
31 CAF H2 C H sing 1.08 N N
32 CAG H3 C H sing 1.08 N N
33 CAP H4 C H sing 1.09 N N
34 CAP H5 C H sing 1.09 N N
35 CAV H6 C H sing 1.09 N N
36 CAN H7 C H sing 1.09 N N
37 CAN H8 C H sing 1.09 N N
38 CAM H9 C H sing 1.09 N N
39 CAM H10 C H sing 1.09 N N
40 CAW H11 C H sing 1.09 N N
41 CAO H12 C H sing 1.09 N N
42 CAO H13 C H sing 1.09 N N
43 CAH H14 C H sing 1.08 N N
44 CAJ H15 C H sing 1.08 N N
45 CAK H16 C H sing 1.08 N N
46 CAI H17 C H sing 1.08 N N



0OQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OQ 4eh9 Open in New Window Bound ligand 1 1