data_2O4 # _chem_comp.id 2O4 _chem_comp.name "(3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-12 _chem_comp.pdbx_modified_date 2014-01-24 _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 408.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2O4 _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 4NYX _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 2O4 C4 C4 C 0 1 Y N N 13.259 37.397 12.039 -5.929 1.985 -0.877 C4 2O4 1 2O4 C14 C14 C 0 1 N N N 6.215 44.111 15.365 6.207 2.473 0.691 C14 2O4 2 2O4 C5 C5 C 0 1 Y N N 13.228 38.764 11.677 -4.717 2.572 -1.203 C5 2O4 3 2O4 C6 C6 C 0 1 Y N N 12.020 39.346 11.295 -3.532 1.963 -0.855 C6 2O4 4 2O4 C11 C11 C 0 1 N N N 8.353 43.097 11.829 2.650 0.196 0.164 C11 2O4 5 2O4 C7 C7 C 0 1 Y N N 10.817 38.626 11.236 -3.544 0.745 -0.168 C7 2O4 6 2O4 C8 C8 C 0 1 N N N 9.530 39.244 10.831 -2.276 0.092 0.206 C8 2O4 7 2O4 C9 C9 C 0 1 N N N 8.327 41.243 10.095 0.159 0.019 0.255 C9 2O4 8 2O4 C10 C10 C 0 1 N N N 7.590 41.820 11.301 1.334 0.874 -0.223 C10 2O4 9 2O4 C12 C12 C 0 1 N N N 6.596 44.350 12.976 3.737 2.316 0.574 C12 2O4 10 2O4 C13 C13 C 0 1 N N N 6.346 45.124 14.249 4.946 3.173 0.178 C13 2O4 11 2O4 N1 N1 N 0 1 N N N 9.544 40.540 10.496 -1.101 0.668 -0.115 N1 2O4 12 2O4 N2 N2 N 0 1 N N N 7.787 43.502 13.083 3.775 1.070 -0.194 N2 2O4 13 2O4 C3 C3 C 0 1 Y N N 12.077 36.683 11.957 -5.959 0.783 -0.193 C3 2O4 14 2O4 N3 N3 N 0 1 N N N 9.708 36.462 11.588 -4.794 -1.057 0.850 N3 2O4 15 2O4 O2 O2 O 0 1 N N N 11.056 33.292 12.443 -8.235 -1.674 0.768 O2 2O4 16 2O4 C2 C2 C 0 1 N N N 11.018 34.470 12.082 -7.196 -1.128 0.461 C2 2O4 17 2O4 N N N 0 1 N N N 12.048 35.306 12.368 -7.185 0.185 0.140 N 2O4 18 2O4 C22 C22 C 0 1 Y N N 10.847 37.266 11.562 -4.769 0.149 0.165 C22 2O4 19 2O4 C1 C1 C 0 1 N N R 9.875 35.043 11.285 -5.905 -1.912 0.418 C1 2O4 20 2O4 C C C 0 1 N N N 8.588 34.292 11.573 -5.640 -2.405 -1.006 C 2O4 21 2O4 O1 O1 O 0 1 N N N 8.451 38.632 10.799 -2.290 -0.967 0.803 O1 2O4 22 2O4 C20 C20 C 0 1 Y N N 8.121 42.898 14.277 4.989 0.393 -0.081 C20 2O4 23 2O4 C19 C19 C 0 1 Y N N 9.131 41.991 14.351 5.003 -0.965 -0.398 C19 2O4 24 2O4 C18 C18 C 0 1 Y N N 9.395 41.310 15.560 6.177 -1.691 -0.310 C18 2O4 25 2O4 O O O 0 1 N N N 10.405 40.465 15.741 6.185 -3.014 -0.621 O 2O4 26 2O4 C21 C21 C 0 1 N N N 11.279 40.221 14.704 7.433 -3.700 -0.507 C21 2O4 27 2O4 C17 C17 C 0 1 Y N N 8.622 41.541 16.650 7.348 -1.065 0.094 C17 2O4 28 2O4 C16 C16 C 0 1 Y N N 7.598 42.472 16.575 7.334 0.279 0.409 C16 2O4 29 2O4 C15 C15 C 0 1 Y N N 7.331 43.153 15.428 6.160 1.010 0.326 C15 2O4 30 2O4 H1 H1 H 0 1 N N N 14.174 36.927 12.368 -6.854 2.469 -1.154 H1 2O4 31 2O4 H2 H2 H 0 1 N N N 6.167 44.652 16.321 7.086 2.931 0.237 H2 2O4 32 2O4 H3 H3 H 0 1 N N N 5.282 43.548 15.215 6.263 2.575 1.774 H3 2O4 33 2O4 H4 H4 H 0 1 N N N 14.133 39.353 11.696 -4.702 3.513 -1.733 H4 2O4 34 2O4 H5 H5 H 0 1 N N N 12.010 40.394 11.034 -2.591 2.426 -1.114 H5 2O4 35 2O4 H6 H6 H 0 1 N N N 9.418 42.858 11.966 2.661 0.012 1.239 H6 2O4 36 2O4 H7 H7 H 0 1 N N N 8.252 43.914 11.099 2.741 -0.751 -0.368 H7 2O4 37 2O4 H8 H8 H 0 1 N N N 8.597 42.064 9.415 0.212 -0.965 -0.211 H8 2O4 38 2O4 H9 H9 H 0 1 N N N 7.662 40.538 9.574 0.207 -0.090 1.339 H9 2O4 39 2O4 H10 H10 H 0 1 N N N 6.568 42.101 11.005 1.281 1.858 0.244 H10 2O4 40 2O4 H11 H11 H 0 1 N N N 7.546 41.064 12.099 1.287 0.983 -1.306 H11 2O4 41 2O4 H12 H12 H 0 1 N N N 6.737 45.061 12.148 3.781 2.091 1.639 H12 2O4 42 2O4 H13 H13 H 0 1 N N N 5.723 43.714 12.768 2.818 2.856 0.349 H13 2O4 43 2O4 H14 H14 H 0 1 N N N 7.189 45.801 14.451 4.863 4.160 0.631 H14 2O4 44 2O4 H15 H15 H 0 1 N N N 5.419 45.709 14.159 4.992 3.267 -0.907 H15 2O4 45 2O4 H16 H16 H 0 1 N N N 10.410 41.040 10.521 -1.089 1.513 -0.592 H16 2O4 46 2O4 H17 H17 H 0 1 N N N 9.062 36.836 10.922 -4.822 -0.905 1.848 H17 2O4 47 2O4 H18 H18 H 0 1 N N N 12.823 34.947 12.889 -8.005 0.703 0.140 H18 2O4 48 2O4 H19 H19 H 0 1 N N N 10.107 34.931 10.216 -5.985 -2.767 1.088 H19 2O4 49 2O4 H20 H20 H 0 1 N N N 8.726 33.225 11.341 -4.712 -2.976 -1.026 H20 2O4 50 2O4 H21 H21 H 0 1 N N N 8.327 34.406 12.636 -6.464 -3.041 -1.330 H21 2O4 51 2O4 H22 H22 H 0 1 N N N 7.778 34.701 10.951 -5.556 -1.550 -1.677 H22 2O4 52 2O4 H23 H23 H 0 1 N N N 9.736 41.790 13.479 4.093 -1.453 -0.713 H23 2O4 53 2O4 H24 H24 H 0 1 N N N 12.045 39.503 15.031 7.790 -3.638 0.521 H24 2O4 54 2O4 H25 H25 H 0 1 N N N 10.726 39.804 13.849 7.300 -4.746 -0.783 H25 2O4 55 2O4 H26 H26 H 0 1 N N N 11.763 41.162 14.404 8.163 -3.239 -1.173 H26 2O4 56 2O4 H27 H27 H 0 1 N N N 8.803 41.004 17.569 8.267 -1.627 0.162 H27 2O4 57 2O4 H28 H28 H 0 1 N N N 6.996 42.662 17.451 8.246 0.764 0.724 H28 2O4 58 # 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 2O4 C9 N1 SING N N 1 2O4 C9 C10 SING N N 2 2O4 N1 C8 SING N N 3 2O4 O1 C8 DOUB N N 4 2O4 C8 C7 SING N N 5 2O4 C7 C6 DOUB Y N 6 2O4 C7 C22 SING Y N 7 2O4 C1 C SING N N 8 2O4 C1 N3 SING N N 9 2O4 C1 C2 SING N N 10 2O4 C6 C5 SING Y N 11 2O4 C10 C11 SING N N 12 2O4 C22 N3 SING N N 13 2O4 C22 C3 DOUB Y N 14 2O4 C5 C4 DOUB Y N 15 2O4 C11 N2 SING N N 16 2O4 C3 C4 SING Y N 17 2O4 C3 N SING N N 18 2O4 C2 N SING N N 19 2O4 C2 O2 DOUB N N 20 2O4 C12 N2 SING N N 21 2O4 C12 C13 SING N N 22 2O4 N2 C20 SING N N 23 2O4 C13 C14 SING N N 24 2O4 C20 C19 DOUB Y N 25 2O4 C20 C15 SING Y N 26 2O4 C19 C18 SING Y N 27 2O4 C21 O SING N N 28 2O4 C14 C15 SING N N 29 2O4 C15 C16 DOUB Y N 30 2O4 C18 O SING N N 31 2O4 C18 C17 DOUB Y N 32 2O4 C16 C17 SING Y N 33 2O4 C4 H1 SING N N 34 2O4 C14 H2 SING N N 35 2O4 C14 H3 SING N N 36 2O4 C5 H4 SING N N 37 2O4 C6 H5 SING N N 38 2O4 C11 H6 SING N N 39 2O4 C11 H7 SING N N 40 2O4 C9 H8 SING N N 41 2O4 C9 H9 SING N N 42 2O4 C10 H10 SING N N 43 2O4 C10 H11 SING N N 44 2O4 C12 H12 SING N N 45 2O4 C12 H13 SING N N 46 2O4 C13 H14 SING N N 47 2O4 C13 H15 SING N N 48 2O4 N1 H16 SING N N 49 2O4 N3 H17 SING N N 50 2O4 N H18 SING N N 51 2O4 C1 H19 SING N N 52 2O4 C H20 SING N N 53 2O4 C H21 SING N N 54 2O4 C H22 SING N N 55 2O4 C19 H23 SING N N 56 2O4 C21 H24 SING N N 57 2O4 C21 H25 SING N N 58 2O4 C21 H26 SING N N 59 2O4 C17 H27 SING N N 60 2O4 C16 H28 SING N N 61 # 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 2O4 SMILES ACDLabs 12.01 "O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3cc(OC)ccc3CCC4" 2O4 InChI InChI 1.03 "InChI=1S/C23H28N4O3/c1-15-22(28)26-19-8-3-7-18(21(19)25-15)23(29)24-11-5-13-27-12-4-6-16-9-10-17(30-2)14-20(16)27/h3,7-10,14-15,25H,4-6,11-13H2,1-2H3,(H,24,29)(H,26,28)/t15-/m1/s1" 2O4 InChIKey InChI 1.03 FBGWKDHQIRVFSD-OAHLLOKOSA-N 2O4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[C@@H](C)Nc34)c2c1" 2O4 SMILES CACTVS 3.385 "COc1ccc2CCCN(CCCNC(=O)c3cccc4NC(=O)[CH](C)Nc34)c2c1" 2O4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC" 2O4 SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(=O)Nc2cccc(c2N1)C(=O)NCCCN3CCCc4c3cc(cc4)OC" # 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 2O4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide" 2O4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-N-[3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propyl]-3-methyl-2-oxidanylidene-3,4-dihydro-1H-quinoxaline-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2O4 "Create component" 2013-12-12 RCSB 2O4 "Initial release" 2014-01-29 RCSB #