data_59B # _chem_comp.id 59B _chem_comp.name "morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-26 _chem_comp.pdbx_modified_date 2016-09-02 _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 375.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 59B _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 5DCZ _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 59B C20 C1 C 0 1 Y N N -0.786 -11.788 -19.609 -0.247 -0.358 -1.182 C20 59B 1 59B C11 C2 C 0 1 N N N -2.511 -8.677 -24.028 -6.788 1.296 0.473 C11 59B 2 59B C14 C3 C 0 1 N N N -3.215 -9.920 -23.453 -6.326 0.201 -0.494 C14 59B 3 59B C22 C4 C 0 1 Y N N -1.965 -12.002 -18.881 -0.035 -1.419 -0.307 C22 59B 4 59B C17 C5 C 0 1 Y N N -1.970 -12.035 -21.696 -2.618 -0.588 -0.872 C17 59B 5 59B C18 C6 C 0 1 Y N N -0.781 -11.806 -21.006 -1.529 0.057 -1.465 C18 59B 6 59B O01 O1 O 0 1 N N N -1.391 -13.030 -23.699 -4.288 0.195 -2.302 O01 59B 7 59B C02 C7 C 0 1 N N N -1.955 -12.067 -23.175 -3.993 -0.146 -1.173 C02 59B 8 59B N03 N1 N 0 1 N N N -2.526 -11.130 -23.939 -4.921 -0.119 -0.196 N03 59B 9 59B C04 C8 C 0 1 N N N -2.506 -11.170 -25.418 -4.560 -0.409 1.201 C04 59B 10 59B C07 C9 C 0 1 N N N -1.911 -9.875 -26.008 -5.108 0.716 2.086 C07 59B 11 59B O10 O2 O 0 1 N N N -2.537 -8.706 -25.461 -6.500 0.892 1.814 O10 59B 12 59B N23 N2 N 0 1 N N N -1.826 -11.967 -17.469 1.263 -1.832 -0.018 N23 59B 13 59B C25 C10 C 0 1 Y N N -2.808 -12.139 -16.519 2.289 -0.906 0.032 C25 59B 14 59B N26 N3 N 0 1 Y N N -4.103 -12.207 -16.774 2.024 0.376 -0.082 N26 59B 15 59B C27 C11 C 0 1 Y N N -5.050 -12.362 -15.743 3.014 1.303 -0.036 C27 59B 16 59B C28 C12 C 0 1 Y N N -6.413 -12.428 -16.055 2.702 2.664 -0.160 C28 59B 17 59B C30 C13 C 0 1 Y N N -7.368 -12.592 -15.037 3.704 3.604 -0.113 C30 59B 18 59B C32 C14 C 0 1 Y N N -6.949 -12.680 -13.700 5.026 3.216 0.058 C32 59B 19 59B C34 C15 C 0 1 Y N N -5.584 -12.608 -13.383 5.351 1.883 0.182 C34 59B 20 59B C36 C16 C 0 1 Y N N -4.640 -12.450 -14.404 4.354 0.916 0.137 C36 59B 21 59B N37 N4 N 0 1 Y N N -3.266 -12.374 -14.106 4.673 -0.425 0.261 N37 59B 22 59B N38 N5 N 0 1 Y N N -2.501 -12.427 -12.882 5.773 -1.071 0.424 N38 59B 23 59B N39 N6 N 0 1 Y N N -1.291 -12.315 -13.161 5.517 -2.333 0.481 N39 59B 24 59B N40 N7 N 0 1 Y N N -1.157 -12.178 -14.586 4.248 -2.530 0.355 N40 59B 25 59B C41 C17 C 0 1 Y N N -2.355 -12.219 -15.113 3.671 -1.351 0.218 C41 59B 26 59B C42 C18 C 0 1 Y N N -3.166 -12.234 -19.579 -1.117 -2.067 0.282 C42 59B 27 59B C44 C19 C 0 1 Y N N -3.162 -12.252 -20.984 -2.401 -1.660 -0.002 C44 59B 28 59B H1 H1 H 0 1 N N N 0.137 -11.606 -19.079 0.594 0.143 -1.637 H1 59B 29 59B H2 H2 H 0 1 N N N -1.466 -8.661 -23.685 -6.261 2.224 0.252 H2 59B 30 59B H3 H3 H 0 1 N N N -3.027 -7.772 -23.674 -7.861 1.452 0.362 H3 59B 31 59B H4 H4 H 0 1 N N N -3.177 -9.890 -22.354 -6.941 -0.689 -0.363 H4 59B 32 59B H5 H5 H 0 1 N N N -4.264 -9.935 -23.783 -6.412 0.558 -1.521 H5 59B 33 59B H6 H6 H 0 1 N N N 0.139 -11.643 -21.548 -1.693 0.881 -2.144 H6 59B 34 59B H7 H7 H 0 1 N N N -3.535 -11.291 -25.787 -4.997 -1.361 1.503 H7 59B 35 59B H8 H8 H 0 1 N N N -1.896 -12.025 -25.745 -3.475 -0.457 1.297 H8 59B 36 59B H9 H9 H 0 1 N N N -2.057 -9.880 -27.098 -4.972 0.453 3.135 H9 59B 37 59B H10 H10 H 0 1 N N N -0.835 -9.842 -25.782 -4.575 1.641 1.870 H10 59B 38 59B H11 H11 H 0 1 N N N -0.904 -11.797 -17.122 1.447 -2.770 0.147 H11 59B 39 59B H12 H12 H 0 1 N N N -6.733 -12.352 -17.084 1.676 2.973 -0.293 H12 59B 40 59B H13 H13 H 0 1 N N N -8.418 -12.650 -15.282 3.461 4.652 -0.209 H13 59B 41 59B H14 H14 H 0 1 N N N -7.679 -12.803 -12.914 5.804 3.964 0.093 H14 59B 42 59B H15 H15 H 0 1 N N N -5.263 -12.674 -12.354 6.382 1.589 0.313 H15 59B 43 59B H16 H16 H 0 1 N N N -4.086 -12.397 -19.037 -0.949 -2.889 0.961 H16 59B 44 59B H17 H17 H 0 1 N N N -4.081 -12.434 -21.521 -3.241 -2.161 0.458 H17 59B 45 # 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 59B C07 O10 SING N N 1 59B C07 C04 SING N N 2 59B O10 C11 SING N N 3 59B C04 N03 SING N N 4 59B C11 C14 SING N N 5 59B N03 C14 SING N N 6 59B N03 C02 SING N N 7 59B O01 C02 DOUB N N 8 59B C02 C17 SING N N 9 59B C17 C18 DOUB Y N 10 59B C17 C44 SING Y N 11 59B C18 C20 SING Y N 12 59B C44 C42 DOUB Y N 13 59B C20 C22 DOUB Y N 14 59B C42 C22 SING Y N 15 59B C22 N23 SING N N 16 59B N23 C25 SING N N 17 59B N26 C25 DOUB Y N 18 59B N26 C27 SING Y N 19 59B C25 C41 SING Y N 20 59B C28 C27 DOUB Y N 21 59B C28 C30 SING Y N 22 59B C27 C36 SING Y N 23 59B C41 N40 DOUB Y N 24 59B C41 N37 SING Y N 25 59B C30 C32 DOUB Y N 26 59B N40 N39 SING Y N 27 59B C36 N37 SING Y N 28 59B C36 C34 DOUB Y N 29 59B N37 N38 SING Y N 30 59B C32 C34 SING Y N 31 59B N39 N38 DOUB Y N 32 59B C20 H1 SING N N 33 59B C11 H2 SING N N 34 59B C11 H3 SING N N 35 59B C14 H4 SING N N 36 59B C14 H5 SING N N 37 59B C18 H6 SING N N 38 59B C04 H7 SING N N 39 59B C04 H8 SING N N 40 59B C07 H9 SING N N 41 59B C07 H10 SING N N 42 59B N23 H11 SING N N 43 59B C28 H12 SING N N 44 59B C30 H13 SING N N 45 59B C32 H14 SING N N 46 59B C34 H15 SING N N 47 59B C42 H16 SING N N 48 59B C44 H17 SING N N 49 # 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 59B SMILES ACDLabs 12.01 "c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5" 59B InChI InChI 1.03 "InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)" 59B InChIKey InChI 1.03 HWBRIQBWLONMBS-UHFFFAOYSA-N 59B SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2" 59B SMILES CACTVS 3.385 "O=C(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2" 59B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5" 59B SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc(c3n2nnn3)Nc4ccc(cc4)C(=O)N5CCOCC5" # 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 59B "SYSTEMATIC NAME" ACDLabs 12.01 "morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone" 59B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "morpholin-4-yl-[4-([1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 59B "Create component" 2015-08-26 RCSB 59B "Initial release" 2016-09-07 RCSB #