data_B0O # _chem_comp.id B0O _chem_comp.name "(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-21 _chem_comp.pdbx_modified_date 2019-07-12 _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 335.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B0O _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6IX9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 B0O C02 C1 C 0 1 N N N -49.319 -8.588 28.114 -1.061 -2.569 0.610 C02 B0O 1 B0O C03 C2 C 0 1 N N N -48.853 -9.974 27.706 -0.993 -1.181 0.432 C03 B0O 2 B0O C04 C3 C 0 1 N N N -49.353 -10.637 26.408 0.228 -0.584 0.221 C04 B0O 3 B0O C05 C4 C 0 1 N N N -50.313 -9.928 25.520 1.390 -1.404 0.181 C05 B0O 4 B0O C06 C5 C 0 1 Y N N -50.814 -10.460 24.190 2.722 -0.797 -0.060 C06 B0O 5 B0O C07 C6 C 0 1 Y N N -52.144 -10.626 23.867 3.430 -1.104 -1.221 C07 B0O 6 B0O C08 C7 C 0 1 Y N N -52.444 -11.087 22.593 4.669 -0.536 -1.440 C08 B0O 7 B0O C09 C8 C 0 1 Y N N -51.447 -11.340 21.659 5.208 0.334 -0.511 C09 B0O 8 B0O C10 C9 C 0 1 Y N N -50.119 -11.140 21.977 4.510 0.642 0.643 C10 B0O 9 B0O C11 C10 C 0 1 Y N N -49.812 -10.686 23.250 3.267 0.085 0.870 C11 B0O 10 B0O C12 C11 C 0 1 N N N -50.737 -8.535 25.953 1.272 -2.748 0.359 C12 B0O 11 B0O C15 C12 C 0 1 N N R -49.075 -12.785 27.585 -0.807 1.521 -0.222 C15 B0O 12 B0O C16 C13 C 0 1 N N N -50.562 -13.166 27.719 -0.509 2.986 -0.035 C16 B0O 13 B0O C17 C14 C 0 1 N N N -51.489 -12.301 28.103 0.716 3.380 0.211 C17 B0O 14 B0O C18 C15 C 0 1 N N N -52.947 -12.742 28.212 1.013 4.845 0.398 C18 B0O 15 B0O C19 C16 C 0 1 N N S -48.706 -12.143 28.754 -1.905 1.089 0.752 C19 B0O 16 B0O C20 C17 C 0 1 N N R -47.960 -10.740 28.493 -2.266 -0.368 0.470 C20 B0O 17 B0O C21 C18 C 0 1 N N S -46.589 -10.980 27.763 -2.947 -0.485 -0.897 C21 B0O 18 B0O C22 C19 C 0 1 N N N -45.953 -9.692 27.347 -3.355 -1.939 -1.138 C22 B0O 19 B0O C23 C20 C 0 1 N N N -45.594 -11.831 28.659 -4.189 0.405 -0.941 C23 B0O 20 B0O C24 C21 C 0 1 N N N -46.291 -13.107 29.361 -3.768 1.862 -0.732 C24 B0O 21 B0O C25 C22 C 0 1 N N N -47.813 -13.014 29.728 -3.119 1.997 0.646 C25 B0O 22 B0O N13 N1 N 0 1 N N N -50.273 -7.892 27.236 0.059 -3.315 0.580 N13 B0O 23 B0O O01 O1 O 0 1 N N N -48.939 -8.075 29.107 -2.142 -3.105 0.798 O01 B0O 24 B0O O14 O2 O 0 1 N N N -48.884 -11.941 26.182 0.366 0.751 0.059 O14 B0O 25 B0O H2 H2 H 0 1 N N N -52.924 -10.405 24.580 3.010 -1.784 -1.947 H2 B0O 26 B0O H3 H3 H 0 1 N N N -53.476 -11.253 22.321 5.219 -0.773 -2.339 H3 B0O 27 B0O H4 H4 H 0 1 N N N -51.714 -11.696 20.675 6.180 0.773 -0.684 H4 B0O 28 B0O H5 H5 H 0 1 N N N -49.340 -11.332 21.254 4.936 1.323 1.365 H5 B0O 29 B0O H6 H6 H 0 1 N N N -48.781 -10.505 23.517 2.723 0.326 1.771 H6 B0O 30 B0O H7 H7 H 0 1 N N N -51.403 -7.978 25.311 2.154 -3.369 0.329 H7 B0O 31 B0O H8 H8 H 0 1 N N N -48.499 -13.715 27.472 -1.131 1.339 -1.246 H8 B0O 32 B0O H9 H9 H 0 1 N N N -50.860 -14.179 27.491 -1.306 3.712 -0.105 H9 B0O 33 B0O H10 H10 H 0 1 N N N -51.214 -11.284 28.339 1.513 2.654 0.281 H10 B0O 34 B0O H11 H11 H 0 1 N N N -53.564 -11.893 28.543 0.738 5.390 -0.506 H11 B0O 35 B0O H12 H12 H 0 1 N N N -53.299 -13.090 27.230 0.439 5.228 1.241 H12 B0O 36 B0O H13 H13 H 0 1 N N N -53.029 -13.561 28.942 2.077 4.978 0.593 H13 B0O 37 B0O H14 H14 H 0 1 N N N -49.618 -11.896 29.317 -1.513 1.146 1.767 H14 B0O 38 B0O H15 H15 H 0 1 N N N -47.770 -10.258 29.464 -2.920 -0.744 1.257 H15 B0O 39 B0O H16 H16 H 0 1 N N N -46.798 -11.570 26.858 -2.251 -0.172 -1.675 H16 B0O 40 B0O H17 H17 H 0 1 N N N -44.999 -9.900 26.841 -4.047 -2.257 -0.359 H17 B0O 41 B0O H18 H18 H 0 1 N N N -46.624 -9.158 26.658 -3.840 -2.024 -2.111 H18 B0O 42 B0O H19 H19 H 0 1 N N N -45.769 -9.070 28.236 -2.469 -2.573 -1.118 H19 B0O 43 B0O H20 H20 H 0 1 N N N -44.772 -12.190 28.022 -4.677 0.301 -1.910 H20 B0O 44 B0O H21 H21 H 0 1 N N N -45.189 -11.178 29.446 -4.879 0.107 -0.151 H21 B0O 45 B0O H22 H22 H 0 1 N N N -46.172 -13.960 28.677 -3.052 2.149 -1.502 H22 B0O 46 B0O H23 H23 H 0 1 N N N -45.743 -13.306 30.294 -4.645 2.507 -0.788 H23 B0O 47 B0O H24 H24 H 0 1 N N N -47.891 -12.580 30.736 -3.843 1.722 1.414 H24 B0O 48 B0O H25 H25 H 0 1 N N N -48.221 -14.036 29.736 -2.811 3.031 0.800 H25 B0O 49 B0O H26 H26 H 0 1 N N N -50.615 -6.988 27.491 -0.003 -4.274 0.711 H26 B0O 50 # # 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 B0O C09 C10 SING Y N 1 B0O C09 C08 DOUB Y N 2 B0O C10 C11 DOUB Y N 3 B0O C08 C07 SING Y N 4 B0O C11 C06 SING Y N 5 B0O C07 C06 DOUB Y N 6 B0O C06 C05 SING N N 7 B0O C05 C12 DOUB N N 8 B0O C05 C04 SING N N 9 B0O C12 N13 SING N N 10 B0O O14 C04 SING N N 11 B0O O14 C15 SING N N 12 B0O C04 C03 DOUB N N 13 B0O N13 C02 SING N N 14 B0O C22 C21 SING N N 15 B0O C15 C16 SING N N 16 B0O C15 C19 SING N N 17 B0O C03 C02 SING N N 18 B0O C03 C20 SING N N 19 B0O C16 C17 DOUB N E 20 B0O C21 C20 SING N N 21 B0O C21 C23 SING N N 22 B0O C17 C18 SING N N 23 B0O C02 O01 DOUB N N 24 B0O C20 C19 SING N N 25 B0O C23 C24 SING N N 26 B0O C19 C25 SING N N 27 B0O C24 C25 SING N N 28 B0O C07 H2 SING N N 29 B0O C08 H3 SING N N 30 B0O C09 H4 SING N N 31 B0O C10 H5 SING N N 32 B0O C11 H6 SING N N 33 B0O C12 H7 SING N N 34 B0O C15 H8 SING N N 35 B0O C16 H9 SING N N 36 B0O C17 H10 SING N N 37 B0O C18 H11 SING N N 38 B0O C18 H12 SING N N 39 B0O C18 H13 SING N N 40 B0O C19 H14 SING N N 41 B0O C20 H15 SING N N 42 B0O C21 H16 SING N N 43 B0O C22 H17 SING N N 44 B0O C22 H18 SING N N 45 B0O C22 H19 SING N N 46 B0O C23 H20 SING N N 47 B0O C23 H21 SING N N 48 B0O C24 H22 SING N N 49 B0O C24 H23 SING N N 50 B0O C25 H24 SING N N 51 B0O C25 H25 SING N N 52 B0O N13 H26 SING N N 53 # # 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 B0O SMILES ACDLabs 12.01 "C2(=O)C=1C4C(C(\C=C\C)OC=1C(=CN2)c3ccccc3)CCCC4C" B0O InChI InChI 1.03 "InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m0/s1" B0O InChIKey InChI 1.03 ZBTREMSWPKVXFU-GQECYKNHSA-N B0O SMILES_CANONICAL CACTVS 3.385 "C/C=C/[C@H]1OC2=C([C@@H]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4" B0O SMILES CACTVS 3.385 "CC=C[CH]1OC2=C([CH]3[CH](C)CCC[CH]13)C(=O)NC=C2c4ccccc4" B0O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/[C@@H]1[C@H]2CCC[C@@H]([C@H]2C3=C(O1)C(=CNC3=O)c4ccccc4)C" B0O SMILES "OpenEye OEToolkits" 2.0.6 "CC=CC1C2CCCC(C2C3=C(O1)C(=CNC3=O)c4ccccc4)C" # # 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 B0O "SYSTEMATIC NAME" ACDLabs 12.01 "(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one" B0O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(6~{R},6~{a}~{S},10~{S},10~{a}~{R})-10-methyl-4-phenyl-6-[(~{E})-prop-1-enyl]-2,6,6~{a},7,8,9,10,10~{a}-octahydroisochromeno[4,3-c]pyridin-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B0O "Create component" 2018-12-21 PDBJ B0O "Initial release" 2019-07-17 RCSB ##