data_287 # _chem_comp.id 287 _chem_comp.name "4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 458.512 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 287 _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 2RG6 _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 287 C1 C1 C 0 1 Y N N -4.144 -5.017 28.012 9.084 -1.714 -1.002 C1 287 1 287 C2 C2 C 0 1 Y N N -3.629 -6.191 27.474 9.177 -0.336 -1.061 C2 287 2 287 C3 C3 C 0 1 Y N N -3.691 -3.786 27.551 7.999 -2.308 -0.384 C3 287 3 287 C4 C4 C 0 1 Y N N -3.589 1.094 14.440 -6.140 1.417 -0.337 C4 287 4 287 C5 C5 C 0 1 Y N N -2.659 -6.142 26.472 8.188 0.448 -0.497 C5 287 5 287 C6 C6 C 0 1 Y N N -2.719 -3.733 26.550 7.010 -1.524 0.179 C6 287 6 287 C7 C7 C 0 1 Y N N -4.691 0.625 15.179 -5.401 2.548 -0.619 C7 287 7 287 C8 C8 C 0 1 Y N N -2.094 0.063 16.019 -4.099 0.184 0.041 C8 287 8 287 C9 C9 C 0 1 Y N N -1.945 -1.426 22.490 2.039 -1.053 -0.069 C9 287 9 287 C10 C10 C 0 1 Y N N -2.288 0.806 14.862 -5.492 0.226 -0.004 C10 287 10 287 C11 C11 C 0 1 Y N N -1.968 -2.706 21.992 2.296 0.284 0.185 C11 287 11 287 C12 C12 C 0 1 Y N N -2.186 -4.909 25.999 7.106 -0.146 0.126 C12 287 12 287 C13 C13 C 0 1 Y N N -4.496 -0.111 16.356 -4.020 2.507 -0.574 C13 287 13 287 C14 C14 C 0 1 Y N N -2.247 -2.616 20.589 1.061 0.963 0.138 C14 287 14 287 C15 C15 C 0 1 Y N N -3.176 -0.402 16.759 -3.366 1.326 -0.244 C15 287 15 287 C16 C16 C 0 1 Y N N -2.378 -1.262 20.309 0.099 0.019 -0.143 C16 287 16 287 C17 C17 C 0 1 Y N N -2.489 1.389 20.439 -1.360 -2.201 -0.698 C17 287 17 287 C18 C18 C 0 1 Y N N -2.666 -0.508 19.107 -1.306 0.084 -0.314 C18 287 18 287 C19 C19 C 0 1 N N N -1.070 1.234 14.127 -6.281 -0.988 0.299 C19 287 19 287 C20 C20 C 0 1 N N N -1.767 -3.930 22.753 3.615 0.886 0.456 C20 287 20 287 C21 C21 C 0 1 N N N -5.690 -0.595 17.147 -3.221 3.747 -0.885 C21 287 21 287 C22 C22 C 0 1 N N N -2.363 -3.776 19.669 0.837 2.438 0.353 C22 287 22 287 C23 C23 C 0 1 N N N 0.298 -4.906 25.421 6.248 0.797 2.253 C23 287 23 287 C24 C24 C 0 1 N N N 0.239 2.325 11.464 -9.797 -1.917 0.460 C24 287 24 287 C25 C25 C 0 1 N N S -1.136 -4.887 24.913 6.028 0.709 0.741 C25 287 25 287 N26 N26 N 0 1 Y N N -2.239 0.788 21.564 -0.070 -2.330 -0.559 N26 287 26 287 N27 N27 N 0 1 Y N N -2.691 0.793 19.211 -1.975 -1.025 -0.583 N27 287 27 287 N28 N28 N 0 1 Y N N -2.196 -0.564 21.466 0.723 -1.209 -0.271 N28 287 28 287 N29 N29 N 0 1 N N N -2.900 -1.146 17.916 -1.969 1.289 -0.200 N29 287 29 287 N30 N30 N 0 1 N N N -1.324 -3.744 24.036 4.718 0.112 0.472 N30 287 30 287 N31 N31 N 0 1 N N N -1.245 2.258 13.231 -7.627 -0.945 0.254 N31 287 31 287 O32 O32 O 0 1 N N N -0.017 0.617 14.264 -5.715 -2.024 0.588 O32 287 32 287 O33 O33 O 0 1 N N N -1.962 -5.027 22.253 3.707 2.080 0.666 O33 287 33 287 O34 O34 O 0 1 N N N 0.009 2.764 12.806 -8.383 -2.106 0.545 O34 287 34 287 H1 H1 H 0 1 N N N -4.895 -5.061 28.787 9.857 -2.327 -1.442 H1 287 35 287 H2 H2 H 0 1 N N N -3.982 -7.146 27.834 10.022 0.128 -1.548 H2 287 36 287 H3 H3 H 0 1 N N N -4.090 -2.872 27.966 7.925 -3.385 -0.342 H3 287 37 287 H4 H4 H 0 1 N N N -3.749 1.677 13.545 -7.218 1.454 -0.369 H4 287 38 287 H5 H5 H 0 1 N N N -2.270 -7.060 26.058 8.260 1.525 -0.543 H5 287 39 287 H6 H6 H 0 1 N N N -2.372 -2.774 26.195 6.162 -1.988 0.661 H6 287 40 287 H7 H7 H 0 1 N N N -5.694 0.834 14.837 -5.904 3.469 -0.876 H7 287 41 287 H8 H8 H 0 1 N N N -1.089 -0.157 16.349 -3.592 -0.735 0.297 H8 287 42 287 H9 H9 H 0 1 N N N -1.760 -1.150 23.518 2.778 -1.840 -0.104 H9 287 43 287 H17 H17 H 0 1 N N N -2.544 2.467 20.468 -1.950 -3.077 -0.920 H17 287 44 287 H211 H211 H 0 0 N N N -5.407 -0.713 18.204 -3.053 4.310 0.033 H211 287 45 287 H212 H212 H 0 0 N N N -6.506 0.139 17.065 -2.262 3.462 -1.317 H212 287 46 287 H213 H213 H 0 0 N N N -6.026 -1.563 16.748 -3.771 4.364 -1.595 H213 287 47 287 H221 H221 H 0 0 N N N -2.392 -3.418 18.629 0.813 2.946 -0.611 H221 287 48 287 H222 H222 H 0 0 N N N -1.496 -4.439 19.805 -0.112 2.590 0.868 H222 287 49 287 H223 H223 H 0 0 N N N -3.287 -4.329 19.892 1.648 2.844 0.958 H223 287 50 287 H231 H231 H 0 0 N N N 0.990 -4.911 24.566 6.209 -0.203 2.684 H231 287 51 287 H232 H232 H 0 0 N N N 0.481 -4.012 26.036 7.223 1.242 2.453 H232 287 52 287 H233 H233 H 0 0 N N N 0.460 -5.809 26.028 5.468 1.415 2.697 H233 287 53 287 H241 H241 H 0 0 N N N 0.298 3.198 10.797 -10.304 -2.852 0.696 H241 287 54 287 H242 H242 H 0 0 N N N 1.184 1.765 11.419 -10.103 -1.148 1.169 H242 287 55 287 H243 H243 H 0 0 N N N -0.589 1.675 11.144 -10.061 -1.605 -0.551 H243 287 56 287 H25 H25 H 0 1 N N N -1.282 -5.826 24.358 6.067 1.709 0.309 H25 287 57 287 H29 H29 H 0 1 N N N -2.874 -2.145 17.872 -1.466 2.111 -0.089 H29 287 58 287 H30 H30 H 0 1 N N N -1.130 -2.821 24.369 4.645 -0.841 0.304 H30 287 59 287 H31 H31 H 0 1 N N N -2.132 2.599 12.921 -8.079 -0.118 0.023 H31 287 60 # 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 287 C24 O34 SING N N 1 287 O34 N31 SING N N 2 287 N31 C19 SING N N 3 287 C19 O32 DOUB N N 4 287 C19 C10 SING N N 5 287 C4 C10 DOUB Y N 6 287 C4 C7 SING Y N 7 287 C10 C8 SING Y N 8 287 C7 C13 DOUB Y N 9 287 C8 C15 DOUB Y N 10 287 C13 C15 SING Y N 11 287 C13 C21 SING N N 12 287 C15 N29 SING N N 13 287 N29 C18 SING N N 14 287 C18 N27 DOUB Y N 15 287 C18 C16 SING Y N 16 287 N27 C17 SING Y N 17 287 C22 C14 SING N N 18 287 C16 C14 DOUB Y N 19 287 C16 N28 SING Y N 20 287 C17 N26 DOUB Y N 21 287 C14 C11 SING Y N 22 287 N28 N26 SING Y N 23 287 N28 C9 SING Y N 24 287 C11 C9 DOUB Y N 25 287 C11 C20 SING N N 26 287 O33 C20 DOUB N N 27 287 C20 N30 SING N N 28 287 N30 C25 SING N N 29 287 C25 C23 SING N N 30 287 C25 C12 SING N N 31 287 C12 C5 DOUB Y N 32 287 C12 C6 SING Y N 33 287 C5 C2 SING Y N 34 287 C6 C3 DOUB Y N 35 287 C2 C1 DOUB Y N 36 287 C3 C1 SING Y N 37 287 C1 H1 SING N N 38 287 C2 H2 SING N N 39 287 C3 H3 SING N N 40 287 C4 H4 SING N N 41 287 C5 H5 SING N N 42 287 C6 H6 SING N N 43 287 C7 H7 SING N N 44 287 C8 H8 SING N N 45 287 C9 H9 SING N N 46 287 C17 H17 SING N N 47 287 C21 H211 SING N N 48 287 C21 H212 SING N N 49 287 C21 H213 SING N N 50 287 C22 H221 SING N N 51 287 C22 H222 SING N N 52 287 C22 H223 SING N N 53 287 C23 H231 SING N N 54 287 C23 H232 SING N N 55 287 C23 H233 SING N N 56 287 C24 H241 SING N N 57 287 C24 H242 SING N N 58 287 C24 H243 SING N N 59 287 C25 H25 SING N N 60 287 N29 H29 SING N N 61 287 N30 H30 SING N N 62 287 N31 H31 SING N N 63 # 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 287 SMILES ACDLabs 10.04 "O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NC(c4ccccc4)C)C" 287 SMILES_CANONICAL CACTVS 3.341 "CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1" 287 SMILES CACTVS 3.341 "CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[CH](C)c4ccccc4)c(C)c23)c1" 287 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)N[C@@H](C)c4ccccc4)C)C(=O)NOC" 287 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(C)c4ccccc4)C)C(=O)NOC" 287 InChI InChI 1.03 "InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1" 287 InChIKey InChI 1.03 STNJCYKOXYBBIA-KRWDZBQOSA-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 287 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide" 287 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[5-(methoxycarbamoyl)-2-methyl-phenyl]amino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[5,1-f][1,2,4]triazine-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 287 "Create component" 2007-10-25 RCSB 287 "Modify aromatic_flag" 2011-06-04 RCSB 287 "Modify descriptor" 2011-06-04 RCSB #