data_806
# 
_chem_comp.id                                    806 
_chem_comp.name                                  7-[[2-[[1-(1-IMINOETHYL)PIPERIDIN-4-YL]OXY]-9H-CARBOZOL-9-YL]METHYL]NAPHTHALENE-2-CARBOXIMIDAMID 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H31 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ZK-806450 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        489.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     806 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QB9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
806 N1   N1   N 0 1 N N N 19.680 2.150  53.810 -3.852 -0.437 3.413  N1   806 1  
806 C1   C1   C 0 1 N N N 19.909 1.521  54.954 -4.635 0.197  2.588  C1   806 2  
806 N2   N2   N 0 1 N N N 18.869 0.786  55.364 -5.745 0.860  3.065  N2   806 3  
806 C2   C2   C 0 1 Y N N 21.075 1.603  55.763 -4.333 0.205  1.139  C2   806 4  
806 C3   C3   C 0 1 Y N N 22.216 2.327  55.370 -3.217 -0.461 0.667  C3   806 5  
806 C4   C4   C 0 1 Y N N 23.365 2.373  56.207 -2.936 -0.449 -0.707 C4   806 6  
806 C5   C5   C 0 1 Y N N 24.502 3.122  55.800 -1.815 -1.121 -1.226 C5   806 7  
806 C6   C6   C 0 1 Y N N 25.670 3.141  56.619 -1.568 -1.085 -2.564 C6   806 8  
806 C7   C7   C 0 1 Y N N 25.661 2.428  57.838 -2.418 -0.401 -3.432 C7   806 9  
806 C8   C8   C 0 1 Y N N 24.535 1.716  58.262 -3.515 0.255  -2.966 C8   806 10 
806 C9   C9   C 0 1 Y N N 23.376 1.666  57.441 -3.801 0.246  -1.590 C9   806 11 
806 C10  C10  C 0 1 Y N N 22.257 0.926  57.863 -4.927 0.915  -1.078 C10  806 12 
806 C11  C11  C 0 1 Y N N 21.121 0.908  57.020 -5.182 0.892  0.254  C11  806 13 
806 C12  C12  C 0 1 N N N 26.901 3.902  56.175 -0.362 -1.801 -3.116 C12  806 14 
806 N21  N21  N 0 1 Y N N 28.123 3.190  56.587 0.782  -0.887 -3.131 N21  806 15 
806 C21  C21  C 0 1 Y N N 28.877 3.527  57.688 1.120  -0.059 -4.187 C21  806 16 
806 C22  C22  C 0 1 Y N N 29.934 2.634  57.840 2.270  0.662  -3.833 C22  806 17 
806 C23  C23  C 0 1 Y N N 29.817 1.730  56.804 2.634  0.226  -2.472 C23  806 18 
806 C24  C24  C 0 1 Y N N 28.686 2.089  56.041 1.681  -0.729 -2.091 C24  806 19 
806 C25  C25  C 0 1 Y N N 30.651 0.632  56.536 3.663  0.575  -1.599 C25  806 20 
806 C26  C26  C 0 1 Y N N 30.318 -0.142 55.417 3.743  -0.020 -0.360 C26  806 21 
806 C27  C27  C 0 1 Y N N 29.171 0.187  54.621 2.799  -0.968 0.021  C27  806 22 
806 C28  C28  C 0 1 Y N N 28.362 1.281  54.917 1.778  -1.327 -0.839 C28  806 23 
806 C29  C29  C 0 1 Y N N 30.897 2.696  58.864 2.823  1.575  -4.727 C29  806 24 
806 C30  C30  C 0 1 Y N N 30.777 3.748  59.792 2.238  1.767  -5.960 C30  806 25 
806 C31  C31  C 0 1 Y N N 29.708 4.671  59.670 1.101  1.055  -6.311 C31  806 26 
806 C32  C32  C 0 1 Y N N 28.753 4.575  58.632 0.543  0.148  -5.436 C32  806 27 
806 O    O    O 0 1 N N N 28.938 -0.666 53.551 2.886  -1.551 1.245  O    806 28 
806 C41  C41  C 0 1 N N N 29.857 -1.820 53.393 2.181  -0.705 2.156  C41  806 29 
806 C42  C42  C 0 1 N N N 31.318 -1.335 53.188 1.654  -1.541 3.325  C42  806 30 
806 C43  C43  C 0 1 N N N 31.691 -1.361 51.659 0.870  -0.636 4.281  C43  806 31 
806 N41  N41  N 0 1 N N N 31.710 -2.751 51.238 1.729  0.486  4.681  N41  806 32 
806 C44  C44  C 0 1 N N N 30.479 -3.477 51.512 2.356  1.303  3.634  C44  806 33 
806 C45  C45  C 0 1 N N N 29.377 -2.687 52.225 3.128  0.374  2.685  C45  806 34 
806 C46  C46  C 0 1 N N N 32.794 -3.346 50.628 1.936  0.768  6.006  C46  806 35 
806 N42  N42  N 0 1 N N N 32.768 -4.650 50.236 2.594  1.828  6.345  N42  806 36 
806 C47  C47  C 0 1 N N N 34.080 -2.672 50.331 1.397  -0.156 7.067  C47  806 37 
806 HN1  HN1  H 0 1 N N N 20.011 2.544  54.690 -4.049 -0.442 4.363  HN1  806 38 
806 HN21 1HN2 H 0 0 N N N 19.045 0.302  56.244 -5.943 0.855  4.014  HN21 806 39 
806 HN22 2HN2 H 0 0 N N N 18.579 0.129  54.639 -6.328 1.333  2.451  HN22 806 40 
806 H3   H3   H 0 1 N N N 22.209 2.859  54.404 -2.567 -0.987 1.350  H3   806 41 
806 H5   H5   H 0 1 N N N 24.478 3.686  54.852 -1.151 -1.658 -0.566 H5   806 42 
806 H7   H7   H 0 1 N N N 26.559 2.427  58.477 -2.202 -0.392 -4.490 H7   806 43 
806 H8   H8   H 0 1 N N N 24.560 1.198  59.235 -4.164 0.781  -3.651 H8   806 44 
806 H10  H10  H 0 1 N N N 22.269 0.379  58.820 -5.588 1.447  -1.746 H10  806 45 
806 H11  H11  H 0 1 N N N 20.241 0.332  57.354 -6.049 1.408  0.640  H11  806 46 
806 H121 1H12 H 0 0 N N N 26.889 4.106  55.078 -0.572 -2.137 -4.131 H121 806 47 
806 H122 2H12 H 0 0 N N N 26.891 4.955  56.540 -0.132 -2.662 -2.489 H122 806 48 
806 H25  H25  H 0 1 N N N 31.520 0.390  57.170 4.396  1.312  -1.894 H25  806 49 
806 H26  H26  H 0 1 N N N 30.955 -1.005 55.164 4.540  0.249  0.316  H26  806 50 
806 H28  H28  H 0 1 N N N 27.489 1.501  54.279 1.050  -2.065 -0.535 H28  806 51 
806 H29  H29  H 0 1 N N N 31.709 1.953  58.936 3.709  2.130  -4.455 H29  806 52 
806 H30  H30  H 0 1 N N N 31.513 3.848  60.606 2.666  2.474  -6.655 H30  806 53 
806 H31  H31  H 0 1 N N N 29.616 5.488  60.404 0.650  1.212  -7.280 H31  806 54 
806 H32  H32  H 0 1 N N N 27.927 5.303  58.560 -0.341 -0.400 -5.720 H32  806 55 
806 H41  H41  H 0 1 N N N 29.847 -2.437 54.321 1.345  -0.233 1.640  H41  806 56 
806 H421 1H42 H 0 0 N N N 31.490 -0.331 53.641 2.491  -1.992 3.856  H421 806 57 
806 H422 2H42 H 0 0 N N N 32.041 -1.920 53.802 0.998  -2.324 2.945  H422 806 58 
806 H431 1H43 H 0 0 N N N 31.017 -0.727 51.036 0.576  -1.205 5.163  H431 806 59 
806 H432 2H43 H 0 0 N N N 32.643 -0.825 51.434 -0.018 -0.255 3.777  H432 806 60 
806 H441 1H44 H 0 0 N N N 30.079 -3.914 50.567 1.590  1.842  3.076  H441 806 61 
806 H442 2H44 H 0 0 N N N 30.707 -4.407 52.083 3.045  2.014  4.091  H442 806 62 
806 H451 1H45 H 0 0 N N N 28.566 -3.374 52.562 3.952  -0.095 3.223  H451 806 63 
806 H452 2H45 H 0 0 N N N 28.811 -2.066 51.491 3.521  0.954  1.850  H452 806 64 
806 HN42 HN42 H 0 0 N N N 31.912 -5.121 50.529 3.001  2.386  5.664  HN42 806 65 
806 H471 1H47 H 0 0 N N N 34.956 -3.153 49.837 1.659  0.229  8.052  H471 806 66 
806 H472 2H47 H 0 0 N N N 33.835 -1.763 49.733 0.313  -0.218 6.977  H472 806 67 
806 H473 3H47 H 0 0 N N N 34.448 -2.245 51.293 1.830  -1.148 6.938  H473 806 68 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
806 N1  C1   DOUB N N 1  
806 N1  HN1  SING N N 2  
806 C1  N2   SING N N 3  
806 C1  C2   SING N N 4  
806 N2  HN21 SING N N 5  
806 N2  HN22 SING N N 6  
806 C2  C3   DOUB Y N 7  
806 C2  C11  SING Y N 8  
806 C3  C4   SING Y N 9  
806 C3  H3   SING N N 10 
806 C4  C5   DOUB Y N 11 
806 C4  C9   SING Y N 12 
806 C5  C6   SING Y N 13 
806 C5  H5   SING N N 14 
806 C6  C7   DOUB Y N 15 
806 C6  C12  SING N N 16 
806 C7  C8   SING Y N 17 
806 C7  H7   SING N N 18 
806 C8  C9   DOUB Y N 19 
806 C8  H8   SING N N 20 
806 C9  C10  SING Y N 21 
806 C10 C11  DOUB Y N 22 
806 C10 H10  SING N N 23 
806 C11 H11  SING N N 24 
806 C12 N21  SING N N 25 
806 C12 H121 SING N N 26 
806 C12 H122 SING N N 27 
806 N21 C21  SING Y N 28 
806 N21 C24  SING Y N 29 
806 C21 C22  DOUB Y N 30 
806 C21 C32  SING Y N 31 
806 C22 C23  SING Y N 32 
806 C22 C29  SING Y N 33 
806 C23 C24  DOUB Y N 34 
806 C23 C25  SING Y N 35 
806 C24 C28  SING Y N 36 
806 C25 C26  DOUB Y N 37 
806 C25 H25  SING N N 38 
806 C26 C27  SING Y N 39 
806 C26 H26  SING N N 40 
806 C27 C28  DOUB Y N 41 
806 C27 O    SING N N 42 
806 C28 H28  SING N N 43 
806 C29 C30  DOUB Y N 44 
806 C29 H29  SING N N 45 
806 C30 C31  SING Y N 46 
806 C30 H30  SING N N 47 
806 C31 C32  DOUB Y N 48 
806 C31 H31  SING N N 49 
806 C32 H32  SING N N 50 
806 O   C41  SING N N 51 
806 C41 C42  SING N N 52 
806 C41 C45  SING N N 53 
806 C41 H41  SING N N 54 
806 C42 C43  SING N N 55 
806 C42 H421 SING N N 56 
806 C42 H422 SING N N 57 
806 C43 N41  SING N N 58 
806 C43 H431 SING N N 59 
806 C43 H432 SING N N 60 
806 N41 C44  SING N N 61 
806 N41 C46  SING N N 62 
806 C44 C45  SING N N 63 
806 C44 H441 SING N N 64 
806 C44 H442 SING N N 65 
806 C45 H451 SING N N 66 
806 C45 H452 SING N N 67 
806 C46 N42  DOUB N Z 68 
806 C46 C47  SING N N 69 
806 N42 HN42 SING N N 70 
806 C47 H471 SING N N 71 
806 C47 H472 SING N N 72 
806 C47 H473 SING N N 73 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
806 SMILES           ACDLabs              10.04 [N@H]=C(N6CCC(Oc3ccc2c1ccccc1n(c2c3)Cc5cc4cc(C(=[N@H])N)ccc4cc5)CC6)C 
806 InChI            InChI                1.02b 
InChI=1/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)/b32-20-/f/h33H,34H2/b32-20-,33-31+ 
806 InChIKey         InChI                1.02b DZLGSWPXZYDHBD-APOBAROFDG 
806 SMILES_CANONICAL CACTVS               3.341 CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36 
806 SMILES           CACTVS               3.341 CC(=N)N1CCC(CC1)Oc2ccc3c(c2)n(Cc4ccc5ccc(cc5c4)C(N)=N)c6ccccc36 
806 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/C)\N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N 
806 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(C)N1CCC(CC1)Oc2ccc3c4ccccc4n(c3c2)Cc5ccc6ccc(cc6c5)C(=N)N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
806 "SYSTEMATIC NAME" ACDLabs              10.04 7-{[2-({1-[(1Z)-ethanimidoyl]piperidin-4-yl}oxy)-9H-carbazol-9-yl]methyl}naphthalene-2-carboximidamide 
806 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-[[2-(1-ethanimidoylpiperidin-4-yl)oxycarbazol-9-yl]methyl]naphthalene-2-carboximidamide              
# 
