data_39P # _chem_comp.id 39P _chem_comp.name "4-{[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-05-07 _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 433.463 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39P _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 3MVM _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 39P N1 N1 N 0 1 Y N N 34.740 -2.876 71.287 -2.433 1.409 -0.482 N1 39P 1 39P N2 N2 N 0 1 Y N N 34.763 -1.431 71.206 -1.463 2.355 -0.845 N2 39P 2 39P C3 C3 C 0 1 Y N N 35.179 -0.659 72.223 -0.201 2.027 -0.859 C3 39P 3 39P N4 N4 N 0 1 Y N N 35.611 -1.267 73.415 0.221 0.805 -0.536 N4 39P 4 39P C5 C5 C 0 1 Y N N 35.606 -2.603 73.531 -0.623 -0.149 -0.182 C5 39P 5 39P C6 C6 C 0 1 Y N N 35.147 -3.507 72.415 -2.011 0.135 -0.144 C6 39P 6 39P C7 C7 C 0 1 Y N N 35.034 -4.870 72.251 -3.120 -0.615 0.174 C7 39P 7 39P C8 C8 C 0 1 Y N N 34.511 -5.039 70.898 -4.240 0.229 0.023 C8 39P 8 39P C9 C9 C 0 1 Y N N 34.361 -3.799 70.382 -3.769 1.466 -0.388 C9 39P 9 39P C10 C10 C 0 1 N N N 34.197 -6.329 70.203 -5.649 -0.138 0.253 C10 39P 10 39P O11 O11 O 0 1 N N N 34.594 -7.407 70.703 -5.934 -1.265 0.610 O11 39P 11 39P N12 N12 N 0 1 N N N 33.482 -6.218 69.047 -6.622 0.776 0.069 N12 39P 12 39P C13 C13 C 0 1 N N N 33.171 -7.279 68.068 -8.023 0.412 0.298 C13 39P 13 39P C14 C14 C 0 1 N N N 33.443 -6.705 66.679 -8.917 1.622 0.019 C14 39P 14 39P C15 C15 C 0 1 N N N 34.717 -7.330 66.152 -10.379 1.241 0.259 C15 39P 15 39P C16 C16 C 0 1 N N N 35.365 -5.984 73.231 -3.135 -2.060 0.600 C16 39P 16 39P N17 N17 N 0 1 N N N 36.025 -3.137 74.676 -0.158 -1.406 0.147 N17 39P 17 39P C18 C18 C 0 1 Y N N 36.458 -2.303 75.696 1.201 -1.706 0.011 C18 39P 18 39P C19 C19 C 0 1 Y N N 37.868 -1.962 75.873 1.600 -3.010 -0.260 C19 39P 19 39P C20 C20 C 0 1 Y N N 38.224 -1.111 76.937 2.942 -3.312 -0.396 C20 39P 20 39P C21 C21 C 0 1 Y N N 37.221 -0.620 77.788 3.894 -2.322 -0.263 C21 39P 21 39P C22 C22 C 0 1 Y N N 35.848 -0.973 77.588 3.503 -1.010 0.010 C22 39P 22 39P C23 C23 C 0 1 Y N N 35.482 -1.803 76.557 2.149 -0.703 0.141 C23 39P 23 39P C24 C24 C 0 1 N N N 34.770 -0.487 78.447 4.521 0.053 0.154 C24 39P 24 39P O25 O25 O 0 1 N N N 33.661 -1.074 78.359 4.179 1.194 0.392 O25 39P 25 39P N26 N26 N 0 1 N N N 35.021 0.549 79.275 5.829 -0.245 0.021 N26 39P 26 39P C27 C27 C 0 1 Y N N 34.159 0.936 80.245 6.789 0.757 0.157 C27 39P 27 39P N28 N28 N 0 1 Y N N 33.416 0.163 81.041 8.085 0.622 0.050 N28 39P 28 39P O29 O29 O 0 1 Y N N 32.688 1.028 81.879 8.656 1.674 0.219 O29 39P 29 39P C30 C30 C 0 1 Y N N 33.004 2.313 81.573 7.794 2.672 0.467 C30 39P 30 39P C31 C31 C 0 1 Y N N 33.874 2.323 80.608 6.555 2.131 0.433 C31 39P 31 39P C32 C32 C 0 1 N N N 38.973 -2.483 74.964 0.567 -4.097 -0.407 C32 39P 32 39P H3 H3 H 0 1 N N N 35.182 0.417 72.126 0.528 2.772 -1.142 H3 39P 33 39P H9 H9 H 0 1 N N N 33.992 -3.580 69.391 -4.377 2.334 -0.592 H9 39P 34 39P HN12 HN12 H 0 0 N N N 33.125 -5.308 68.837 -6.395 1.676 -0.216 HN12 39P 35 39P H13 H13 H 0 1 N N N 33.805 -8.160 68.247 -8.299 -0.405 -0.369 H13 39P 36 39P H13A H13A H 0 0 N N N 32.117 -7.580 68.155 -8.151 0.096 1.333 H13A 39P 37 39P H14 H14 H 0 1 N N N 32.605 -6.939 66.006 -8.640 2.439 0.686 H14 39P 38 39P H14A H14A H 0 0 N N N 33.559 -5.613 66.741 -8.788 1.938 -1.016 H14A 39P 39 39P H15 H15 H 0 1 N N N 34.934 -6.931 65.150 -10.508 0.925 1.294 H15 39P 40 39P H15A H15A H 0 0 N N N 35.550 -7.092 66.830 -11.016 2.103 0.060 H15A 39P 41 39P H15B H15B H 0 0 N N N 34.593 -8.421 66.093 -10.656 0.424 -0.408 H15B 39P 42 39P H16 H16 H 0 1 N N N 34.477 -6.216 73.837 -2.954 -2.124 1.673 H16 39P 43 39P H16A H16A H 0 0 N N N 35.674 -6.881 72.675 -4.107 -2.497 0.369 H16A 39P 44 39P H16B H16B H 0 0 N N N 36.184 -5.661 73.891 -2.356 -2.605 0.067 H16B 39P 45 39P HN17 HN17 H 0 0 N N N 36.028 -4.129 74.799 -0.774 -2.080 0.473 HN17 39P 46 39P H20 H20 H 0 1 N N N 39.257 -0.839 77.097 3.247 -4.326 -0.608 H20 39P 47 39P H21 H21 H 0 1 N N N 37.489 0.033 78.605 4.942 -2.562 -0.370 H21 39P 48 39P H23 H23 H 0 1 N N N 34.445 -2.067 76.414 1.841 0.311 0.349 H23 39P 49 39P HN26 HN26 H 0 0 N N N 35.879 1.051 79.168 6.102 -1.156 -0.169 HN26 39P 50 39P H30 H30 H 0 1 N N N 32.596 3.189 82.056 8.041 3.707 0.652 H30 39P 51 39P H31 H31 H 0 1 N N N 34.310 3.201 80.154 5.608 2.627 0.583 H31 39P 52 39P H32 H32 H 0 1 N N N 39.119 -1.785 74.126 0.258 -4.167 -1.450 H32 39P 53 39P H32A H32A H 0 0 N N N 39.908 -2.569 75.536 0.993 -5.048 -0.089 H32A 39P 54 39P H32B H32B H 0 0 N N N 38.690 -3.472 74.573 -0.298 -3.861 0.213 H32B 39P 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 39P C9 N1 SING Y N 1 39P N2 N1 SING Y N 2 39P N1 C6 SING Y N 3 39P N2 C3 DOUB Y N 4 39P C3 N4 SING Y N 5 39P C3 H3 SING N N 6 39P N4 C5 DOUB Y N 7 39P C6 C5 SING Y N 8 39P C5 N17 SING N N 9 39P C7 C6 DOUB Y N 10 39P C8 C7 SING Y N 11 39P C7 C16 SING N N 12 39P C10 C8 SING N N 13 39P C9 C8 DOUB Y N 14 39P C9 H9 SING N N 15 39P N12 C10 SING N N 16 39P C10 O11 DOUB N N 17 39P C13 N12 SING N N 18 39P N12 HN12 SING N N 19 39P C14 C13 SING N N 20 39P C13 H13 SING N N 21 39P C13 H13A SING N N 22 39P C15 C14 SING N N 23 39P C14 H14 SING N N 24 39P C14 H14A SING N N 25 39P C15 H15 SING N N 26 39P C15 H15A SING N N 27 39P C15 H15B SING N N 28 39P C16 H16 SING N N 29 39P C16 H16A SING N N 30 39P C16 H16B SING N N 31 39P N17 C18 SING N N 32 39P N17 HN17 SING N N 33 39P C18 C19 DOUB Y N 34 39P C18 C23 SING Y N 35 39P C32 C19 SING N N 36 39P C19 C20 SING Y N 37 39P C20 C21 DOUB Y N 38 39P C20 H20 SING N N 39 39P C22 C21 SING Y N 40 39P C21 H21 SING N N 41 39P C23 C22 DOUB Y N 42 39P C22 C24 SING N N 43 39P C23 H23 SING N N 44 39P O25 C24 DOUB N N 45 39P C24 N26 SING N N 46 39P N26 C27 SING N N 47 39P N26 HN26 SING N N 48 39P C27 C31 SING Y N 49 39P C27 N28 DOUB Y N 50 39P N28 O29 SING Y N 51 39P C30 O29 SING Y N 52 39P C31 C30 DOUB Y N 53 39P C30 H30 SING N N 54 39P C31 H31 SING N N 55 39P C32 H32 SING N N 56 39P C32 H32A SING N N 57 39P C32 H32B SING N N 58 # 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 39P SMILES ACDLabs 12.01 "O=C(c3ccc(c(Nc2ncnn1c2c(c(C(=O)NCCC)c1)C)c3)C)Nc4nocc4" 39P SMILES_CANONICAL CACTVS 3.370 "CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc4ccon4)c2c1C" 39P SMILES CACTVS 3.370 "CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc4ccon4)c2c1C" 39P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)Nc4ccon4" 39P SMILES "OpenEye OEToolkits" 1.7.0 "CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)Nc4ccon4" 39P InChI InChI 1.03 "InChI=1S/C22H23N7O3/c1-4-8-23-22(31)16-11-29-19(14(16)3)20(24-12-25-29)26-17-10-15(6-5-13(17)2)21(30)27-18-7-9-32-28-18/h5-7,9-12H,4,8H2,1-3H3,(H,23,31)(H,24,25,26)(H,27,28,30)" 39P InChIKey InChI 1.03 MCTUUCHJENITIK-UHFFFAOYSA-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 39P "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-4-{[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]amino}-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide" 39P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-methyl-4-[[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]amino]-N-propyl-pyrrolo[2,1-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 39P "Create component" 2010-05-07 RCSB 39P "Modify aromatic_flag" 2011-06-04 RCSB 39P "Modify descriptor" 2011-06-04 RCSB #