data_LXJ # _chem_comp.id LXJ _chem_comp.name "(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-15 _chem_comp.pdbx_modified_date 2020-04-24 _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 256.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LXJ _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 5QQ6 _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 LXJ N1 N1 N 0 1 N N N 18.567 -27.821 -12.406 3.608 1.610 0.624 N1 LXJ 1 LXJ C4 C1 C 0 1 N N N 18.627 -26.810 -11.337 2.376 2.128 0.001 C4 LXJ 2 LXJ C5 C2 C 0 1 N N N 18.371 -27.241 -13.631 3.691 0.267 0.492 C5 LXJ 3 LXJ C6 C3 C 0 1 N N S 18.281 -25.735 -13.420 2.500 -0.225 -0.290 C6 LXJ 4 LXJ C7 C4 C 0 1 N N N 17.329 -25.130 -14.416 1.988 -1.567 0.162 C7 LXJ 5 LXJ C8 C5 C 0 1 N N N 17.293 -23.607 -14.284 0.890 -2.073 -0.772 C8 LXJ 6 LXJ C10 C6 C 0 1 Y N N 13.783 -24.092 -14.403 -2.069 1.020 0.022 C10 LXJ 7 LXJ C13 C7 C 0 1 Y N N 13.172 -21.747 -15.830 -4.673 0.206 0.528 C13 LXJ 8 LXJ N N2 N 0 1 N N N 16.716 -23.158 -13.019 -0.241 -1.133 -0.752 N LXJ 9 LXJ C C8 C 0 1 N N N 15.315 -22.838 -12.880 -1.281 -1.343 0.078 C LXJ 10 LXJ O O1 O 0 1 N N N 14.826 -22.497 -11.802 -1.333 -2.361 0.741 O LXJ 11 LXJ C1 C9 C 0 1 N N N 17.688 -22.982 -11.902 -0.232 -0.027 -1.592 C1 LXJ 12 LXJ C11 C10 C 0 1 Y N N 12.857 -24.111 -15.459 -3.080 1.953 0.116 C11 LXJ 13 LXJ C12 C11 C 0 1 Y N N 12.554 -22.939 -16.170 -4.379 1.548 0.368 C12 LXJ 14 LXJ C14 C12 C 0 1 Y N N 14.094 -21.711 -14.779 -3.670 -0.738 0.442 C14 LXJ 15 LXJ C2 C13 C 0 1 N N N 18.282 -24.280 -11.292 0.595 0.981 -1.365 C2 LXJ 16 LXJ C3 C14 C 0 1 N N S 17.862 -25.594 -11.948 1.466 0.893 -0.141 C3 LXJ 17 LXJ C9 C15 C 0 1 Y N N 14.391 -22.888 -14.059 -2.358 -0.336 0.183 C9 LXJ 18 LXJ O1 O2 O 0 1 N N N 18.295 -27.868 -14.692 4.583 -0.429 0.928 O1 LXJ 19 LXJ H1 H1 H 0 1 N N N 18.658 -28.806 -12.256 4.273 2.160 1.066 H1 LXJ 20 LXJ H2 H2 H 0 1 N N N 18.129 -27.171 -10.425 1.909 2.873 0.645 H2 LXJ 21 LXJ H3 H3 H 0 1 N N N 19.669 -26.544 -11.105 2.596 2.556 -0.977 H3 LXJ 22 LXJ H4 H4 H 0 1 N N N 19.279 -25.292 -13.552 2.783 -0.304 -1.340 H4 LXJ 23 LXJ H5 H5 H 0 1 N N N 16.320 -25.530 -14.238 2.811 -2.282 0.168 H5 LXJ 24 LXJ H6 H6 H 0 1 N N N 17.655 -25.395 -15.432 1.586 -1.476 1.171 H6 LXJ 25 LXJ H7 H7 H 0 1 N N N 18.322 -23.224 -14.356 1.282 -2.149 -1.786 H7 LXJ 26 LXJ H8 H8 H 0 1 N N N 16.691 -23.198 -15.109 0.552 -3.054 -0.438 H8 LXJ 27 LXJ H9 H9 H 0 1 N N N 14.020 -24.998 -13.866 -1.056 1.337 -0.179 H9 LXJ 28 LXJ H10 H10 H 0 1 N N N 12.942 -20.845 -16.377 -5.688 -0.103 0.729 H10 LXJ 29 LXJ H11 H11 H 0 1 N N N 17.964 -22.004 -11.537 -0.905 0.010 -2.437 H11 LXJ 30 LXJ H12 H12 H 0 1 N N N 12.372 -25.038 -15.727 -2.857 3.003 -0.007 H12 LXJ 31 LXJ H13 H13 H 0 1 N N N 11.841 -22.967 -16.980 -5.167 2.283 0.440 H13 LXJ 32 LXJ H14 H14 H 0 1 N N N 14.579 -20.782 -14.518 -3.899 -1.785 0.576 H14 LXJ 33 LXJ H15 H15 H 0 1 N N N 18.956 -24.255 -10.449 0.640 1.832 -2.028 H15 LXJ 34 LXJ H16 H16 H 0 1 N N N 16.777 -25.744 -11.845 0.871 0.744 0.760 H16 LXJ 35 # # 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 LXJ C12 C13 DOUB Y N 1 LXJ C12 C11 SING Y N 2 LXJ C13 C14 SING Y N 3 LXJ C11 C10 DOUB Y N 4 LXJ C14 C9 DOUB Y N 5 LXJ O1 C5 DOUB N N 6 LXJ C7 C8 SING N N 7 LXJ C7 C6 SING N N 8 LXJ C10 C9 SING Y N 9 LXJ C8 N SING N N 10 LXJ C9 C SING N N 11 LXJ C5 C6 SING N N 12 LXJ C5 N1 SING N N 13 LXJ C6 C3 SING N N 14 LXJ N C SING N N 15 LXJ N C1 SING N N 16 LXJ C O DOUB N N 17 LXJ N1 C4 SING N N 18 LXJ C3 C4 SING N N 19 LXJ C3 C2 SING N N 20 LXJ C1 C2 DOUB N N 21 LXJ N1 H1 SING N N 22 LXJ C4 H2 SING N N 23 LXJ C4 H3 SING N N 24 LXJ C6 H4 SING N N 25 LXJ C7 H5 SING N N 26 LXJ C7 H6 SING N N 27 LXJ C8 H7 SING N N 28 LXJ C8 H8 SING N N 29 LXJ C10 H9 SING N N 30 LXJ C13 H10 SING N N 31 LXJ C1 H11 SING N N 32 LXJ C11 H12 SING N N 33 LXJ C12 H13 SING N N 34 LXJ C14 H14 SING N N 35 LXJ C2 H15 SING N N 36 LXJ C3 H16 SING N N 37 # # 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 LXJ InChI InChI 1.03 "InChI=1S/C15H16N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-6,8,12-13H,7,9-10H2,(H,16,18)/t12-,13+/m1/s1" LXJ InChIKey InChI 1.03 KCUQXPDGHOUBAD-OLZOCXBDSA-N LXJ SMILES_CANONICAL CACTVS 3.385 "O=C1NC[C@H]2C=CN(CC[C@H]12)C(=O)c3ccccc3" LXJ SMILES CACTVS 3.385 "O=C1NC[CH]2C=CN(CC[CH]12)C(=O)c3ccccc3" LXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)N2CC[C@H]3[C@@H](CNC3=O)C=C2" LXJ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(=O)N2CCC3C(CNC3=O)C=C2" # _pdbx_chem_comp_identifier.comp_id LXJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-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 LXJ "Create component" 2019-03-15 RCSB LXJ "Initial release" 2020-04-29 RCSB ##