data_Q7M # _chem_comp.id Q7M _chem_comp.name "2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H18 F3 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-03-25 _chem_comp.pdbx_modified_date 2014-09-05 _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 505.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7M _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 4P5Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 Q7M F36 F1 F 0 1 N N N -4.752 0.041 -15.462 5.797 -2.563 -1.460 F36 Q7M 1 Q7M C33 C1 C 0 1 N N N -3.787 -0.541 -14.883 6.308 -2.144 -0.227 C33 Q7M 2 Q7M F37 F2 F 0 1 N N N -3.530 0.264 -13.982 5.438 -2.537 0.796 F37 Q7M 3 Q7M F35 F3 F 0 1 N N N -4.126 -1.521 -14.164 7.563 -2.725 -0.021 F35 Q7M 4 Q7M C29 C2 C 0 1 Y N N -2.587 -0.730 -15.729 6.442 -0.643 -0.223 C29 Q7M 5 Q7M C28 C3 C 0 1 Y N N -1.661 -1.739 -15.580 5.390 0.143 0.206 C28 Q7M 6 Q7M C30 C4 C 0 1 Y N N -2.387 0.213 -16.678 7.620 -0.054 -0.644 C30 Q7M 7 Q7M C31 C5 C 0 1 Y N N -1.310 0.153 -17.514 7.750 1.323 -0.636 C31 Q7M 8 Q7M C32 C6 C 0 1 Y N N -0.396 -0.833 -17.396 6.702 2.114 -0.208 C32 Q7M 9 Q7M C27 C7 C 0 1 Y N N -0.534 -1.813 -16.445 5.515 1.526 0.210 C27 Q7M 10 Q7M N26 N1 N 0 1 N N N 0.419 -2.798 -16.504 4.451 2.325 0.644 N26 Q7M 11 Q7M C25 C8 C 0 1 N N N 0.290 -4.007 -15.969 3.181 1.954 0.387 C25 Q7M 12 Q7M O34 O1 O 0 1 N N N -0.733 -4.355 -15.480 2.957 0.886 -0.147 O34 Q7M 13 Q7M N24 N2 N 0 1 N N N 1.360 -4.793 -16.004 2.161 2.768 0.722 N24 Q7M 14 Q7M C17 C9 C 0 1 Y N N 1.443 -6.097 -15.612 0.838 2.343 0.544 C17 Q7M 15 Q7M C16 C10 C 0 1 Y N N 0.383 -6.922 -15.393 -0.142 2.727 1.449 C16 Q7M 16 Q7M C15 C11 C 0 1 Y N N 0.545 -8.198 -14.949 -1.446 2.308 1.274 C15 Q7M 17 Q7M C18 C12 C 0 1 Y N N 2.684 -6.655 -15.361 0.507 1.542 -0.541 C18 Q7M 18 Q7M C19 C13 C 0 1 Y N N 2.826 -7.964 -14.896 -0.797 1.122 -0.716 C19 Q7M 19 Q7M C14 C14 C 0 1 Y N N 1.744 -8.796 -14.674 -1.776 1.502 0.192 C14 Q7M 20 Q7M N11 N3 N 0 1 Y N N 1.655 -10.041 -14.244 -3.101 1.075 0.015 N11 Q7M 21 Q7M C10 C15 C 0 1 Y N N 1.285 -10.446 -13.021 -4.152 1.901 -0.251 C10 Q7M 22 Q7M N21 N4 N 0 1 N N N 1.140 -9.643 -11.963 -4.062 3.263 -0.382 N21 Q7M 23 Q7M C12 C16 C 0 1 Y N N 1.681 -11.000 -15.139 -3.518 -0.240 0.079 C12 Q7M 24 Q7M C8 C17 C 0 1 Y N N 1.423 -12.261 -14.413 -4.963 -0.243 -0.163 C8 Q7M 25 Q7M C9 C18 C 0 1 Y N N 1.162 -11.922 -12.996 -5.327 1.168 -0.372 C9 Q7M 26 Q7M C22 C19 C 0 1 N N N 0.817 -12.936 -11.939 -6.661 1.694 -0.653 C22 Q7M 27 Q7M N4 N5 N 0 1 N N N 0.558 -14.184 -12.241 -7.469 2.059 0.361 N4 Q7M 28 Q7M O23 O2 O 0 1 N N N 0.723 -12.654 -10.771 -7.042 1.803 -1.805 O23 Q7M 29 Q7M N13 N6 N 0 1 Y N N 1.963 -11.042 -16.440 -2.897 -1.379 0.302 N13 Q7M 30 Q7M C4 C20 C 0 1 Y N N 1.991 -12.238 -17.056 -3.587 -2.526 0.306 C4 Q7M 31 Q7M C5 C21 C 0 1 Y N N 1.700 -13.487 -16.314 -4.985 -2.527 0.071 C5 Q7M 32 Q7M N7 N7 N 0 1 Y N N 1.441 -13.446 -15.017 -5.633 -1.379 -0.160 N7 Q7M 33 Q7M C3 C22 C 0 1 Y N N 2.261 -12.329 -18.400 -2.931 -3.748 0.543 C3 Q7M 34 Q7M C2 C23 C 0 1 Y N N 2.280 -13.560 -19.020 -3.640 -4.909 0.544 C2 Q7M 35 Q7M C1 C24 C 0 1 Y N N 2.028 -14.721 -18.321 -5.015 -4.909 0.314 C1 Q7M 36 Q7M C6 C25 C 0 1 Y N N 1.732 -14.695 -16.973 -5.684 -3.748 0.081 C6 Q7M 37 Q7M H28 H1 H 0 1 N N N -1.791 -2.477 -14.803 4.472 -0.318 0.538 H28 Q7M 38 Q7M H30 H2 H 0 1 N N N -3.091 1.026 -16.776 8.441 -0.670 -0.979 H30 Q7M 39 Q7M H31 H3 H 0 1 N N N -1.187 0.904 -18.280 8.673 1.780 -0.961 H31 Q7M 40 Q7M H32 H4 H 0 1 N N N 0.456 -0.851 -18.059 6.804 3.189 -0.202 H32 Q7M 41 Q7M HN26 H5 H 0 0 N N N 1.272 -2.591 -16.984 4.628 3.145 1.131 HN26 Q7M 42 Q7M HN24 H6 H 0 0 N N N 2.200 -4.382 -16.358 2.342 3.649 1.087 HN24 Q7M 43 Q7M H16 H7 H 0 1 N N N -0.615 -6.553 -15.577 0.115 3.353 2.290 H16 Q7M 44 Q7M H15 H8 H 0 1 N N N -0.348 -8.788 -14.801 -2.209 2.606 1.977 H15 Q7M 45 Q7M H18 H9 H 0 1 N N N 3.570 -6.060 -15.530 1.268 1.247 -1.247 H18 Q7M 46 Q7M H19 H10 H 0 1 N N N 3.819 -8.341 -14.702 -1.055 0.500 -1.560 H19 Q7M 47 Q7M H212 H11 H 0 0 N N N 0.858 -10.183 -11.170 -3.204 3.704 -0.284 H212 Q7M 48 Q7M H211 H12 H 0 0 N N N 2.010 -9.191 -11.766 -4.858 3.785 -0.572 H211 Q7M 49 Q7M HN41 H13 H 0 0 N N N 0.303 -14.830 -11.522 -7.165 1.973 1.279 HN41 Q7M 50 Q7M HN42 H14 H 0 0 N N N 0.616 -14.491 -13.191 -8.354 2.409 0.175 HN42 Q7M 51 Q7M H3 H15 H 0 1 N N N 2.459 -11.434 -18.972 -1.866 -3.764 0.723 H3 Q7M 52 Q7M H2 H16 H 0 1 N N N 2.497 -13.616 -20.076 -3.131 -5.843 0.727 H2 Q7M 53 Q7M H1 H17 H 0 1 N N N 2.063 -15.669 -18.838 -5.556 -5.844 0.321 H1 Q7M 54 Q7M H6 H18 H 0 1 N N N 1.528 -15.613 -16.441 -6.750 -3.764 -0.096 H6 Q7M 55 # 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 Q7M C2 C3 DOUB Y N 1 Q7M C2 C1 SING Y N 2 Q7M C3 C4 SING Y N 3 Q7M C1 C6 DOUB Y N 4 Q7M C31 C32 DOUB Y N 5 Q7M C31 C30 SING Y N 6 Q7M C32 C27 SING Y N 7 Q7M C4 N13 DOUB Y N 8 Q7M C4 C5 SING Y N 9 Q7M C6 C5 SING Y N 10 Q7M C30 C29 DOUB Y N 11 Q7M N26 C27 SING N N 12 Q7M N26 C25 SING N N 13 Q7M C27 C28 DOUB Y N 14 Q7M N13 C12 SING Y N 15 Q7M C5 N7 DOUB Y N 16 Q7M N24 C25 SING N N 17 Q7M N24 C17 SING N N 18 Q7M C25 O34 DOUB N N 19 Q7M C29 C28 SING Y N 20 Q7M C29 C33 SING N N 21 Q7M C17 C16 DOUB Y N 22 Q7M C17 C18 SING Y N 23 Q7M F36 C33 SING N N 24 Q7M C16 C15 SING Y N 25 Q7M C18 C19 DOUB Y N 26 Q7M C12 C8 DOUB Y N 27 Q7M C12 N11 SING Y N 28 Q7M N7 C8 SING Y N 29 Q7M C15 C14 DOUB Y N 30 Q7M C19 C14 SING Y N 31 Q7M C33 F35 SING N N 32 Q7M C33 F37 SING N N 33 Q7M C14 N11 SING N N 34 Q7M C8 C9 SING Y N 35 Q7M N11 C10 SING Y N 36 Q7M C10 C9 DOUB Y N 37 Q7M C10 N21 SING N N 38 Q7M C9 C22 SING N N 39 Q7M N4 C22 SING N N 40 Q7M C22 O23 DOUB N N 41 Q7M C28 H28 SING N N 42 Q7M C30 H30 SING N N 43 Q7M C31 H31 SING N N 44 Q7M C32 H32 SING N N 45 Q7M N26 HN26 SING N N 46 Q7M N24 HN24 SING N N 47 Q7M C16 H16 SING N N 48 Q7M C15 H15 SING N N 49 Q7M C18 H18 SING N N 50 Q7M C19 H19 SING N N 51 Q7M N21 H212 SING N N 52 Q7M N21 H211 SING N N 53 Q7M N4 HN41 SING N N 54 Q7M N4 HN42 SING N N 55 Q7M C3 H3 SING N N 56 Q7M C2 H2 SING N N 57 Q7M C1 H1 SING N N 58 Q7M C6 H6 SING N N 59 # 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 Q7M SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c(c3nc5ccccc5nc34)C(=O)N)N" Q7M InChI InChI 1.03 "InChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)" Q7M InChIKey InChI 1.03 RQXYLZHJULSWPX-UHFFFAOYSA-N Q7M SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1c(N)n(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4nc5ccccc5nc14" Q7M SMILES CACTVS 3.385 "NC(=O)c1c(N)n(c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2)c4nc5ccccc5nc14" Q7M SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc3c(c(n(c3n2)c4ccc(cc4)NC(=O)Nc5cccc(c5)C(F)(F)F)N)C(=O)N" Q7M SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)nc3c(c(n(c3n2)c4ccc(cc4)NC(=O)Nc5cccc(c5)C(F)(F)F)N)C(=O)N" # 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 Q7M "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide" Q7M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-b]quinoxaline-3-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 Q7M "Create component" 2014-03-25 EBI Q7M "Initial release" 2014-08-13 RCSB Q7M "Modify descriptor" 2014-09-05 RCSB #