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 2021-03-13 _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 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" AEJ InChI InChI 1.03 "InChI=1S/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 1.03 ZGHFWBDHZZKWSI-LITSAYRRSA-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 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AEJ "Create component" 2004-10-14 RCSB AEJ "Modify descriptor" 2011-06-04 RCSB AEJ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AEJ _pdbx_chem_comp_synonyms.name "1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##