data_AEJ
# 
_chem_comp.id                                    AEJ 
_chem_comp.name                                  (1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H33 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-14 
_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                        439.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AEJ 
_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        1XQC 
_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 
AEJ O42  O42  O 0 1 N N N 18.854 -0.196 39.241 -4.193 5.212  0.342  O42  AEJ 1  
AEJ C39  C39  C 0 1 Y N N 17.629 0.046  38.597 -3.832 3.913  0.171  C39  AEJ 2  
AEJ C37  C37  C 0 1 Y N N 16.528 0.565  39.278 -2.810 3.584  -0.708 C37  AEJ 3  
AEJ C35  C35  C 0 1 Y N N 15.332 0.809  38.564 -2.449 2.263  -0.878 C35  AEJ 4  
AEJ C34  C34  C 0 1 Y N N 15.268 0.543  37.200 -3.101 1.261  -0.175 C34  AEJ 5  
AEJ C33  C33  C 0 1 Y N N 16.369 0.020  36.575 -4.116 1.588  0.700  C33  AEJ 6  
AEJ C40  C40  C 0 1 Y N N 17.545 -0.236 37.265 -4.479 2.912  0.878  C40  AEJ 7  
AEJ C24  C24  C 0 1 N N R 14.046 0.778  36.397 -2.679 -0.168 -0.391 C24  AEJ 8  
AEJ N26  N26  N 0 1 N N N 14.052 0.568  34.944 -3.097 -1.008 0.734  N26  AEJ 9  
AEJ C44  C44  C 0 1 Y N N 12.878 0.739  34.187 -2.871 -2.332 0.351  C44  AEJ 10 
AEJ C45  C45  C 0 1 Y N N 11.629 0.361  34.689 -2.022 -3.138 1.099  C45  AEJ 11 
AEJ C47  C47  C 0 1 Y N N 10.447 0.597  33.923 -1.801 -4.447 0.717  C47  AEJ 12 
AEJ C49  C49  C 0 1 Y N N 10.500 1.214  32.680 -2.425 -4.956 -0.407 C49  AEJ 13 
AEJ C51  C51  C 0 1 Y N N 11.733 1.612  32.164 -3.271 -4.156 -1.154 C51  AEJ 14 
AEJ C53  C53  C 0 1 Y N N 12.899 1.385  32.916 -3.500 -2.848 -0.775 C53  AEJ 15 
AEJ C27  C27  C 0 1 N N N 15.081 -0.211 34.339 -4.552 -0.848 0.862  C27  AEJ 16 
AEJ C30  C30  C 0 1 N N N 16.370 -0.308 35.134 -4.843 0.521  1.480  C30  AEJ 17 
AEJ C19  C19  C 0 1 Y N N 13.936 2.290  36.518 -1.179 -0.227 -0.523 C19  AEJ 18 
AEJ C20  C20  C 0 1 Y N N 14.948 3.182  36.190 -0.600 -0.313 -1.776 C20  AEJ 19 
AEJ C22  C22  C 0 1 Y N N 14.782 4.570  36.321 0.775  -0.368 -1.900 C22  AEJ 20 
AEJ C14  C14  C 0 1 Y N N 13.579 5.139  36.793 1.575  -0.336 -0.765 C14  AEJ 21 
AEJ C15  C15  C 0 1 Y N N 12.602 4.214  37.109 0.990  -0.250 0.491  C15  AEJ 22 
AEJ C17  C17  C 0 1 Y N N 12.765 2.833  36.969 -0.385 -0.190 0.609  C17  AEJ 23 
AEJ N7   N7   N 0 1 N N N 13.383 6.452  36.955 2.966  -0.392 -0.888 N7   AEJ 24 
AEJ C8   C8   C 0 1 N N N 12.081 6.915  37.473 3.380  0.848  -1.557 C8   AEJ 25 
AEJ C11  C11  C 0 1 N N N 11.874 8.437  37.461 4.906  0.909  -1.620 C11  AEJ 26 
AEJ N1   N1   N 0 1 N N N 13.020 9.205  37.943 5.459  0.955  -0.260 N1   AEJ 27 
AEJ C2   C2   C 0 1 N N S 14.224 8.762  37.228 5.039  -0.276 0.417  C2   AEJ 28 
AEJ C4   C4   C 0 1 N N N 14.479 7.289  37.470 3.511  -0.341 0.474  C4   AEJ 29 
AEJ C55  C55  C 0 1 N N N 15.399 9.616  37.757 5.596  -0.298 1.843  C55  AEJ 30 
AEJ C58  C58  C 0 1 N N N 15.086 11.119 37.632 7.126  -0.278 1.788  C58  AEJ 31 
AEJ C61  C61  C 0 1 N N N 13.765 11.503 38.334 7.576  0.942  0.979  C61  AEJ 32 
AEJ C64  C64  C 0 1 N N N 12.728 10.625 37.605 6.919  0.899  -0.402 C64  AEJ 33 
AEJ H42  H42  H 0 1 N N N 19.604 -0.549 38.777 -4.883 5.398  -0.309 H42  AEJ 34 
AEJ H37  H37  H 0 1 N N N 16.602 0.778  40.358 -2.299 4.360  -1.258 H37  AEJ 35 
AEJ H35  H35  H 0 1 N N N 14.441 1.210  39.076 -1.653 2.008  -1.563 H35  AEJ 36 
AEJ H40  H40  H 0 1 N N N 18.420 -0.667 36.751 -5.272 3.166  1.567  H40  AEJ 37 
AEJ H24  H24  H 0 1 N N N 13.272 0.070  36.773 -3.135 -0.542 -1.307 H24  AEJ 38 
AEJ H45  H45  H 0 1 N N N 11.577 -0.119 35.681 -1.534 -2.741 1.977  H45  AEJ 39 
AEJ H47  H47  H 0 1 N N N 9.458  0.292  34.305 -1.141 -5.074 1.298  H47  AEJ 40 
AEJ H49  H49  H 0 1 N N N 9.572  1.386  32.109 -2.250 -5.980 -0.703 H49  AEJ 41 
AEJ H51  H51  H 0 1 N N N 11.785 2.099  31.176 -3.756 -4.557 -2.031 H51  AEJ 42 
AEJ H53  H53  H 0 1 N N N 13.861 1.724  32.496 -4.161 -2.224 -1.358 H53  AEJ 43 
AEJ H271 1H27 H 0 0 N N N 15.292 0.165  33.311 -5.015 -0.910 -0.123 H271 AEJ 44 
AEJ H272 2H27 H 0 0 N N N 14.700 -1.231 34.101 -4.951 -1.631 1.506  H272 AEJ 45 
AEJ H301 1H30 H 0 0 N N N 16.790 -1.333 35.004 -5.915 0.714  1.448  H301 AEJ 46 
AEJ H302 2H30 H 0 0 N N N 17.145 0.315  34.630 -4.502 0.533  2.515  H302 AEJ 47 
AEJ H20  H20  H 0 1 N N N 15.905 2.779  35.817 -1.222 -0.338 -2.657 H20  AEJ 48 
AEJ H22  H22  H 0 1 N N N 15.620 5.232  36.045 1.227  -0.435 -2.879 H22  AEJ 49 
AEJ H15  H15  H 0 1 N N N 11.642 4.598  37.493 1.610  -0.225 1.376  H15  AEJ 50 
AEJ H17  H17  H 0 1 N N N 11.940 2.147  37.224 -0.840 -0.122 1.585  H17  AEJ 51 
AEJ H81  1H8  H 0 1 N N N 11.912 6.514  38.500 2.974  0.868  -2.568 H81  AEJ 52 
AEJ H82  2H8  H 0 1 N N N 11.250 6.411  36.926 3.005  1.705  -0.997 H82  AEJ 53 
AEJ H111 1H11 H 0 0 N N N 10.956 8.709  38.032 5.283  0.025  -2.135 H111 AEJ 54 
AEJ H112 2H11 H 0 0 N N N 11.575 8.781  36.443 5.211  1.802  -2.165 H112 AEJ 55 
AEJ H2   H2   H 0 1 N N N 14.103 8.894  36.128 5.418  -1.137 -0.134 H2   AEJ 56 
AEJ H41  1H4  H 0 1 N N N 15.463 6.973  37.050 3.130  0.544  0.984  H41  AEJ 57 
AEJ H42A 2H4  H 0 0 N N N 14.675 7.083  38.548 3.206  -1.233 1.020  H42A AEJ 58 
AEJ H551 1H55 H 0 0 N N N 16.359 9.352  37.255 5.261  -1.203 2.350  H551 AEJ 59 
AEJ H552 2H55 H 0 0 N N N 15.673 9.338  38.801 5.239  0.577  2.386  H552 AEJ 60 
AEJ H581 1H58 H 0 0 N N N 15.084 11.442 36.565 7.486  -1.188 1.308  H581 AEJ 61 
AEJ H582 2H58 H 0 0 N N N 15.935 11.739 38.004 7.527  -0.213 2.800  H582 AEJ 62 
AEJ H611 1H61 H 0 0 N N N 13.536 12.594 38.335 8.661  0.925  0.866  H611 AEJ 63 
AEJ H612 2H61 H 0 0 N N N 13.775 11.392 39.443 7.277  1.854  1.496  H612 AEJ 64 
AEJ H641 1H64 H 0 0 N N N 11.676 10.917 37.833 7.198  -0.026 -0.907 H641 AEJ 65 
AEJ H642 2H64 H 0 0 N N N 12.698 10.812 36.506 7.259  1.750  -0.992 H642 AEJ 66 
# 
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 
AEJ O42 C39  SING N N 1  
AEJ O42 H42  SING N N 2  
AEJ C39 C37  DOUB Y N 3  
AEJ C39 C40  SING Y N 4  
AEJ C37 C35  SING Y N 5  
AEJ C37 H37  SING N N 6  
AEJ C35 C34  DOUB Y N 7  
AEJ C35 H35  SING N N 8  
AEJ C34 C33  SING Y N 9  
AEJ C34 C24  SING N N 10 
AEJ C33 C40  DOUB Y N 11 
AEJ C33 C30  SING N N 12 
AEJ C40 H40  SING N N 13 
AEJ C24 N26  SING N N 14 
AEJ C24 C19  SING N N 15 
AEJ C24 H24  SING N N 16 
AEJ N26 C44  SING N N 17 
AEJ N26 C27  SING N N 18 
AEJ C44 C45  DOUB Y N 19 
AEJ C44 C53  SING Y N 20 
AEJ C45 C47  SING Y N 21 
AEJ C45 H45  SING N N 22 
AEJ C47 C49  DOUB Y N 23 
AEJ C47 H47  SING N N 24 
AEJ C49 C51  SING Y N 25 
AEJ C49 H49  SING N N 26 
AEJ C51 C53  DOUB Y N 27 
AEJ C51 H51  SING N N 28 
AEJ C53 H53  SING N N 29 
AEJ C27 C30  SING N N 30 
AEJ C27 H271 SING N N 31 
AEJ C27 H272 SING N N 32 
AEJ C30 H301 SING N N 33 
AEJ C30 H302 SING N N 34 
AEJ C19 C20  DOUB Y N 35 
AEJ C19 C17  SING Y N 36 
AEJ C20 C22  SING Y N 37 
AEJ C20 H20  SING N N 38 
AEJ C22 C14  DOUB Y N 39 
AEJ C22 H22  SING N N 40 
AEJ C14 C15  SING Y N 41 
AEJ C14 N7   SING N N 42 
AEJ C15 C17  DOUB Y N 43 
AEJ C15 H15  SING N N 44 
AEJ C17 H17  SING N N 45 
AEJ N7  C8   SING N N 46 
AEJ N7  C4   SING N N 47 
AEJ C8  C11  SING N N 48 
AEJ C8  H81  SING N N 49 
AEJ C8  H82  SING N N 50 
AEJ C11 N1   SING N N 51 
AEJ C11 H111 SING N N 52 
AEJ C11 H112 SING N N 53 
AEJ N1  C2   SING N N 54 
AEJ N1  C64  SING N N 55 
AEJ C2  C4   SING N N 56 
AEJ C2  C55  SING N N 57 
AEJ C2  H2   SING N N 58 
AEJ C4  H41  SING N N 59 
AEJ C4  H42A SING N N 60 
AEJ C55 C58  SING N N 61 
AEJ C55 H551 SING N N 62 
AEJ C55 H552 SING N N 63 
AEJ C58 C61  SING N N 64 
AEJ C58 H581 SING N N 65 
AEJ C58 H582 SING N N 66 
AEJ C61 C64  SING N N 67 
AEJ C61 H611 SING N N 68 
AEJ C61 H612 SING N N 69 
AEJ C64 H641 SING N N 70 
AEJ C64 H642 SING N N 71 
# 
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 
AEJ SMILES           ACDLabs              10.04 Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(N4CC5N(CC4)CCCC5)cc6                                                                                                                                   
AEJ InChI            InChI                1.02b InChI=1/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1 
AEJ InChIKey         InChI                1.02b ZGHFWBDHZZKWSI-LITSAYRRBM                                                                                                                                                                 
AEJ SMILES_CANONICAL CACTVS               3.341 Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[C@H]6C5                                                                                                                               
AEJ SMILES           CACTVS               3.341 Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[CH]6C5                                                                                                                                 
AEJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[N@@]2CCc3cc(ccc3[C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C5)O                                                                                                                    
AEJ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O                                                                                                                                       
# 
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 
AEJ "SYSTEMATIC NAME" ACDLabs              10.04 (1R)-1-{4-[(9aS)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol                    
AEJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2R)-1-[4-[(2S,5S,9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c]pyrazin-2-yl]phenyl]-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol 
# 
