data_8XX # _chem_comp.id 8XX _chem_comp.name "(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-06 _chem_comp.pdbx_modified_date 2018-11-02 _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 363.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8XX _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 5YOU _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 8XX C10 C1 C 0 1 Y N N -25.448 -5.750 73.744 5.640 1.370 0.211 C10 8XX 1 8XX C13 C2 C 0 1 Y N N -24.718 -6.477 78.621 -0.029 -1.573 0.477 C13 8XX 2 8XX C15 C3 C 0 1 Y N N -22.392 -5.888 78.218 -2.367 -1.111 0.224 C15 8XX 3 8XX C20 C4 C 0 1 N N N -21.416 -7.948 74.105 -2.520 2.631 1.375 C20 8XX 4 8XX C21 C5 C 0 1 N N R -19.837 -6.767 77.316 -4.227 0.357 -1.203 C21 8XX 5 8XX C22 C6 C 0 1 N N N -19.558 -7.857 78.365 -5.404 1.326 -1.335 C22 8XX 6 8XX C02 C7 C 0 1 N N N -25.778 -8.371 77.341 1.678 0.157 -0.056 C02 8XX 7 8XX C04 C8 C 0 1 N N N -27.356 -9.519 75.802 2.334 -2.177 -0.296 C04 8XX 8 8XX C05 C9 C 0 1 Y N N -25.687 -7.895 74.826 4.001 -0.350 -0.113 C05 8XX 9 8XX C06 C10 C 0 1 Y N N -25.041 -8.505 73.757 5.015 -1.266 -0.363 C06 8XX 10 8XX C07 C11 C 0 1 Y N N -24.591 -7.731 72.685 6.335 -0.863 -0.315 C07 8XX 11 8XX C08 C12 C 0 1 Y N N -24.788 -6.353 72.672 6.647 0.454 -0.033 C08 8XX 12 8XX C09 C13 C 0 1 N N N -24.290 -5.494 71.487 8.088 0.893 0.007 C09 8XX 13 8XX C11 C14 C 0 1 Y N N -25.892 -6.517 74.810 4.319 0.971 0.174 C11 8XX 14 8XX C12 C15 C 0 1 Y N N -24.601 -7.464 77.631 0.272 -0.281 0.040 C12 8XX 15 8XX C14 C16 C 0 1 Y N N -23.608 -5.677 78.915 -1.343 -1.983 0.565 C14 8XX 16 8XX C16 C17 C 0 1 Y N N -22.290 -6.866 77.249 -2.075 0.182 -0.217 C16 8XX 17 8XX C18 C18 C 0 1 N N N -20.955 -8.036 75.532 -3.566 1.819 0.608 C18 8XX 18 8XX C19 C19 C 0 1 N N N -19.922 -7.990 74.410 -3.556 3.346 0.505 C19 8XX 19 8XX C23 C20 C 0 1 N N N -19.890 -5.396 78.070 -4.641 -0.821 -0.360 C23 8XX 20 8XX C25 C21 C 0 1 N N N -21.424 -3.772 79.194 -4.071 -2.697 1.105 C25 8XX 21 8XX C27 C22 C 0 1 Y N N -23.399 -7.692 76.950 -0.759 0.596 -0.308 C27 8XX 22 8XX N03 N1 N 0 1 N N N -26.229 -8.615 75.983 2.664 -0.757 -0.152 N03 8XX 23 8XX N17 N2 N 0 1 N N N -21.024 -7.052 76.593 -3.109 1.057 -0.562 N17 8XX 24 8XX N24 N3 N 0 1 N N N -21.221 -5.043 78.493 -3.701 -1.524 0.308 N24 8XX 25 8XX O01 O1 O 0 1 N N N -26.265 -8.931 78.268 1.947 1.343 -0.048 O01 8XX 26 8XX O26 O2 O 0 1 N N N -18.939 -4.701 78.242 -5.810 -1.135 -0.281 O26 8XX 27 8XX H101 H1 H 0 0 N N N -25.613 -4.683 73.743 5.888 2.397 0.435 H101 8XX 28 8XX H131 H2 H 0 0 N N N -25.650 -6.337 79.148 0.767 -2.253 0.743 H131 8XX 29 8XX H202 H3 H 0 0 N N N -21.874 -7.020 73.733 -2.634 2.705 2.456 H202 8XX 30 8XX H201 H4 H 0 0 N N N -21.904 -8.813 73.632 -1.493 2.600 1.012 H201 8XX 31 8XX H211 H5 H 0 0 N N N -18.983 -6.735 76.624 -3.933 0.008 -2.193 H211 8XX 32 8XX H222 H6 H 0 0 N N N -18.635 -7.613 78.911 -5.701 1.673 -0.345 H222 8XX 33 8XX H223 H7 H 0 0 N N N -20.399 -7.909 79.072 -5.105 2.179 -1.944 H223 8XX 34 8XX H221 H8 H 0 0 N N N -19.441 -8.828 77.862 -6.242 0.817 -1.808 H221 8XX 35 8XX H043 H9 H 0 0 N N N -27.626 -9.967 76.769 2.364 -2.658 0.682 H043 8XX 36 8XX H041 H10 H 0 0 N N N -28.215 -8.959 75.405 1.335 -2.277 -0.720 H041 8XX 37 8XX H042 H11 H 0 0 N N N -27.078 -10.314 75.094 3.058 -2.653 -0.957 H042 8XX 38 8XX H061 H12 H 0 0 N N N -24.888 -9.574 73.755 4.771 -2.294 -0.587 H061 8XX 39 8XX H071 H13 H 0 0 N N N -24.085 -8.206 71.858 7.123 -1.575 -0.510 H071 8XX 40 8XX H093 H14 H 0 0 N N N -25.080 -5.426 70.725 8.396 1.222 -0.985 H093 8XX 41 8XX H092 H15 H 0 0 N N N -24.039 -4.485 71.846 8.198 1.715 0.714 H092 8XX 42 8XX H091 H16 H 0 0 N N N -23.396 -5.960 71.047 8.714 0.057 0.323 H091 8XX 43 8XX H111 H17 H 0 0 N N N -26.401 -6.042 75.635 3.533 1.686 0.370 H111 8XX 44 8XX H141 H18 H 0 0 N N N -23.677 -4.905 79.667 -1.574 -2.984 0.898 H141 8XX 45 8XX H181 H19 H 0 0 N N N -21.063 -9.060 75.918 -4.368 1.359 1.185 H181 8XX 46 8XX H191 H20 H 0 0 N N N -19.333 -8.886 74.164 -4.351 3.890 1.014 H191 8XX 47 8XX H192 H21 H 0 0 N N N -19.303 -7.092 74.265 -3.210 3.785 -0.431 H192 8XX 48 8XX H252 H22 H 0 0 N N N -22.489 -3.657 79.445 -4.297 -2.386 2.125 H252 8XX 49 8XX H253 H23 H 0 0 N N N -20.827 -3.763 80.118 -4.949 -3.171 0.666 H253 8XX 50 8XX H251 H24 H 0 0 N N N -21.108 -2.941 78.546 -3.242 -3.405 1.115 H251 8XX 51 8XX H271 H25 H 0 0 N N N -23.320 -8.479 76.215 -0.528 1.594 -0.650 H271 8XX 52 # 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 8XX C09 C08 SING N N 1 8XX C08 C07 DOUB Y N 2 8XX C08 C10 SING Y N 3 8XX C07 C06 SING Y N 4 8XX C10 C11 DOUB Y N 5 8XX C06 C05 DOUB Y N 6 8XX C20 C19 SING N N 7 8XX C20 C18 SING N N 8 8XX C19 C18 SING N N 9 8XX C11 C05 SING Y N 10 8XX C05 N03 SING N N 11 8XX C18 N17 SING N N 12 8XX C04 N03 SING N N 13 8XX N03 C02 SING N N 14 8XX N17 C16 SING N N 15 8XX N17 C21 SING N N 16 8XX C27 C16 DOUB Y N 17 8XX C27 C12 SING Y N 18 8XX C16 C15 SING Y N 19 8XX C21 C23 SING N N 20 8XX C21 C22 SING N N 21 8XX C02 C12 SING N N 22 8XX C02 O01 DOUB N N 23 8XX C12 C13 DOUB Y N 24 8XX C23 O26 DOUB N N 25 8XX C23 N24 SING N N 26 8XX C15 N24 SING N N 27 8XX C15 C14 DOUB Y N 28 8XX N24 C25 SING N N 29 8XX C13 C14 SING Y N 30 8XX C10 H101 SING N N 31 8XX C13 H131 SING N N 32 8XX C20 H202 SING N N 33 8XX C20 H201 SING N N 34 8XX C21 H211 SING N N 35 8XX C22 H222 SING N N 36 8XX C22 H223 SING N N 37 8XX C22 H221 SING N N 38 8XX C04 H043 SING N N 39 8XX C04 H041 SING N N 40 8XX C04 H042 SING N N 41 8XX C06 H061 SING N N 42 8XX C07 H071 SING N N 43 8XX C09 H093 SING N N 44 8XX C09 H092 SING N N 45 8XX C09 H091 SING N N 46 8XX C11 H111 SING N N 47 8XX C14 H141 SING N N 48 8XX C18 H181 SING N N 49 8XX C19 H191 SING N N 50 8XX C19 H192 SING N N 51 8XX C25 H252 SING N N 52 8XX C25 H253 SING N N 53 8XX C25 H251 SING N N 54 8XX C27 H271 SING N N 55 # 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 8XX InChI InChI 1.03 "InChI=1S/C22H25N3O2/c1-14-5-8-17(9-6-14)23(3)22(27)16-7-12-19-20(13-16)25(18-10-11-18)15(2)21(26)24(19)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1" 8XX InChIKey InChI 1.03 BFUVXHIKTHZHOZ-OAHLLOKOSA-N 8XX SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4" 8XX SMILES CACTVS 3.385 "C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)C(=O)N(C)c4ccc(C)cc4" 8XX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N([C@@H](C(=O)N3C)C)C4CC4" 8XX SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1)N(C)C(=O)c2ccc3c(c2)N(C(C(=O)N3C)C)C4CC4" # 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 8XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-4-cyclopropyl-~{N},1,3-trimethyl-~{N}-(4-methylphenyl)-2-oxidanylidene-3~{H}-quinoxaline-6-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 8XX "Create component" 2017-11-06 RCSB 8XX "Initial release" 2018-11-07 RCSB #