data_38P # _chem_comp.id 38P _chem_comp.name "4-{[5-(cyclopropylcarbamoyl)-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 H26 N6 O2" _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 406.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 38P _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 3MVL _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 38P N1 N1 N 0 1 Y N N 35.756 6.539 0.120 2.047 1.477 0.434 N1 38P 1 38P N2 N2 N 0 1 Y N N 35.742 5.293 0.349 1.147 2.505 0.752 N2 38P 2 38P C3 C3 C 0 1 Y N N 36.002 4.384 -0.647 -0.135 2.271 0.766 C3 38P 3 38P N4 N4 N 0 1 Y N N 36.288 4.790 -1.934 -0.644 1.072 0.486 N4 38P 4 38P C5 C5 C 0 1 Y N N 36.328 6.130 -2.289 0.130 0.045 0.176 C5 38P 5 38P C6 C6 C 0 1 Y N N 36.042 7.112 -1.188 1.535 0.227 0.135 C6 38P 6 38P C7 C7 C 0 1 Y N N 35.979 8.451 -1.097 2.588 -0.613 -0.146 C7 38P 7 38P C8 C8 C 0 1 Y N N 35.638 8.776 0.325 3.765 0.154 -0.025 C8 38P 8 38P C9 C9 C 0 1 Y N N 35.509 7.632 1.035 3.384 1.433 0.346 C9 38P 9 38P C10 C10 C 0 1 N N N 35.445 10.128 0.973 5.145 -0.322 -0.233 C10 38P 10 38P O11 O11 O 0 1 N N N 35.096 11.102 0.309 5.349 -1.481 -0.540 O11 38P 11 38P N12 N12 N 0 1 N N N 35.679 10.190 2.315 6.181 0.526 -0.082 N12 38P 12 38P C13 C13 C 0 1 N N N 35.503 11.441 3.064 7.552 0.053 -0.289 C13 38P 13 38P C14 C14 C 0 1 N N N 34.849 11.163 4.420 8.530 1.207 -0.056 C14 38P 14 38P C15 C15 C 0 1 N N N 33.687 10.176 4.312 9.962 0.713 -0.272 C15 38P 15 38P C16 C16 C 0 1 N N N 36.189 9.515 -2.149 2.500 -2.073 -0.512 C16 38P 16 38P N17 N17 N 0 1 N N N 36.623 6.405 -3.598 -0.424 -1.186 -0.108 N17 38P 17 38P C18 C18 C 0 1 Y N N 36.945 5.408 -4.485 -1.803 -1.379 0.019 C18 38P 18 38P C19 C19 C 0 1 Y N N 38.299 4.963 -4.661 -2.302 -2.637 0.336 C19 38P 19 38P C20 C20 C 0 1 Y N N 38.552 3.927 -5.598 -3.664 -2.832 0.463 C20 38P 20 38P C21 C21 C 0 1 Y N N 37.494 3.337 -6.350 -4.538 -1.780 0.275 C21 38P 21 38P C22 C22 C 0 1 Y N N 36.149 3.774 -6.180 -4.046 -0.513 -0.043 C22 38P 22 38P C23 C23 C 0 1 Y N N 35.901 4.803 -5.249 -2.671 -0.314 -0.166 C23 38P 23 38P C24 C24 C 0 1 N N N 34.970 3.221 -6.917 -4.980 0.615 -0.245 C24 38P 24 38P O25 O25 O 0 1 N N N 33.826 3.388 -6.489 -4.550 1.718 -0.523 O25 38P 25 38P N26 N26 N 0 1 N N N 35.181 2.519 -8.084 -6.308 0.422 -0.122 N26 38P 26 38P C27 C27 C 0 1 N N N 34.123 2.499 -9.062 -7.233 1.540 -0.322 C27 38P 27 38P C28 C28 C 0 1 N N N 33.714 1.084 -8.703 -8.597 1.461 0.367 C28 38P 28 38P C29 C29 C 0 1 N N N 34.190 1.462 -10.066 -8.493 1.275 -1.148 C29 38P 29 38P C30 C30 C 0 1 N N N 39.438 5.574 -3.876 -1.355 -3.791 0.542 C30 38P 30 38P H3 H3 H 0 1 N N N 35.982 3.329 -0.418 -0.809 3.077 1.013 H3 38P 31 38P H9 H9 H 0 1 N N N 35.268 7.550 2.085 4.053 2.263 0.521 H9 38P 32 38P HN12 HN12 H 0 0 N N N 35.976 9.367 2.799 6.019 1.451 0.163 HN12 38P 33 38P H13 H13 H 0 1 N N N 36.486 11.906 3.226 7.768 -0.753 0.413 H13 38P 34 38P H13A H13A H 0 0 N N N 34.860 12.121 2.486 7.660 -0.315 -1.309 H13A 38P 35 38P H14 H14 H 0 1 N N N 35.608 10.738 5.094 8.314 2.013 -0.758 H14 38P 36 38P H14A H14A H 0 0 N N N 34.466 12.111 4.825 8.422 1.575 0.964 H14A 38P 37 38P H15 H15 H 0 1 N N N 33.252 10.010 5.309 10.178 -0.093 0.429 H15 38P 38 38P H15A H15A H 0 0 N N N 32.918 10.587 3.641 10.069 0.345 -1.293 H15A 38P 39 38P H15B H15B H 0 0 N N N 34.054 9.221 3.908 10.659 1.535 -0.107 H15B 38P 40 38P H16 H16 H 0 1 N N N 35.230 9.741 -2.639 2.315 -2.169 -1.582 H16 38P 41 38P H16A H16A H 0 0 N N N 36.583 10.426 -1.675 3.439 -2.567 -0.260 H16A 38P 42 38P H16B H16B H 0 0 N N N 36.907 9.152 -2.899 1.685 -2.538 0.042 H16B 38P 43 38P HN17 HN17 H 0 0 N N N 36.603 7.353 -3.915 0.144 -1.918 -0.397 HN17 38P 44 38P H20 H20 H 0 1 N N N 39.564 3.579 -5.744 -4.047 -3.812 0.709 H20 38P 45 38P H21 H21 H 0 1 N N N 37.715 2.550 -7.056 -5.602 -1.937 0.375 H21 38P 46 38P H23 H23 H 0 1 N N N 34.886 5.146 -5.109 -2.285 0.664 -0.412 H23 38P 47 38P HN26 HN26 H 0 0 N N N 36.042 2.038 -8.247 -6.651 -0.458 0.100 HN26 38P 48 38P H27 H27 H 0 1 N N N 33.798 3.540 -9.202 -6.770 2.523 -0.410 H27 38P 49 38P H28 H28 H 0 1 N N N 34.092 0.369 -7.957 -8.806 0.577 0.970 H28 38P 50 38P H28A H28A H 0 0 N N N 32.769 0.655 -8.340 -9.031 2.391 0.732 H28A 38P 51 38P H29 H29 H 0 1 N N N 33.675 1.388 -11.035 -8.860 2.084 -1.780 H29 38P 52 38P H29A H29A H 0 0 N N N 35.054 1.091 -10.636 -8.634 0.269 -1.542 H29A 38P 53 38P H30 H30 H 0 1 N N N 39.580 5.015 -2.939 -1.067 -3.841 1.592 H30 38P 54 38P H30A H30A H 0 0 N N N 40.361 5.528 -4.473 -1.848 -4.720 0.256 H30A 38P 55 38P H30B H30B H 0 0 N N N 39.202 6.623 -3.645 -0.467 -3.646 -0.073 H30B 38P 56 # 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 38P C6 N1 SING Y N 1 38P N1 N2 SING Y N 2 38P N1 C9 SING Y N 3 38P C3 N2 DOUB Y N 4 38P N4 C3 SING Y N 5 38P C3 H3 SING N N 6 38P C5 N4 DOUB Y N 7 38P N17 C5 SING N N 8 38P C5 C6 SING Y N 9 38P C6 C7 DOUB Y N 10 38P C16 C7 SING N N 11 38P C7 C8 SING Y N 12 38P C8 C10 SING N N 13 38P C8 C9 DOUB Y N 14 38P C9 H9 SING N N 15 38P O11 C10 DOUB N N 16 38P C10 N12 SING N N 17 38P N12 C13 SING N N 18 38P N12 HN12 SING N N 19 38P C13 C14 SING N N 20 38P C13 H13 SING N N 21 38P C13 H13A SING N N 22 38P C15 C14 SING N N 23 38P C14 H14 SING N N 24 38P C14 H14A SING N N 25 38P C15 H15 SING N N 26 38P C15 H15A SING N N 27 38P C15 H15B SING N N 28 38P C16 H16 SING N N 29 38P C16 H16A SING N N 30 38P C16 H16B SING N N 31 38P C18 N17 SING N N 32 38P N17 HN17 SING N N 33 38P C23 C18 DOUB Y N 34 38P C19 C18 SING Y N 35 38P C20 C19 DOUB Y N 36 38P C19 C30 SING N N 37 38P C21 C20 SING Y N 38 38P C20 H20 SING N N 39 38P C21 C22 DOUB Y N 40 38P C21 H21 SING N N 41 38P C24 C22 SING N N 42 38P C22 C23 SING Y N 43 38P C23 H23 SING N N 44 38P N26 C24 SING N N 45 38P C24 O25 DOUB N N 46 38P C27 N26 SING N N 47 38P N26 HN26 SING N N 48 38P C29 C27 SING N N 49 38P C27 C28 SING N N 50 38P C27 H27 SING N N 51 38P C29 C28 SING N N 52 38P C28 H28 SING N N 53 38P C28 H28A SING N N 54 38P C29 H29 SING N N 55 38P C29 H29A SING N N 56 38P C30 H30 SING N N 57 38P C30 H30A SING N N 58 38P C30 H30B 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 38P SMILES ACDLabs 12.01 "O=C(NC1CC1)c2cc(c(cc2)C)Nc3ncnn4cc(c(c34)C)C(=O)NCCC" 38P SMILES_CANONICAL CACTVS 3.370 "CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C" 38P SMILES CACTVS 3.370 "CCCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)NC4CC4)c2c1C" 38P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4" 38P SMILES "OpenEye OEToolkits" 1.7.0 "CCCNC(=O)c1cn2c(c1C)c(ncn2)Nc3cc(ccc3C)C(=O)NC4CC4" 38P InChI InChI 1.03 "InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)" 38P InChIKey InChI 1.03 GDTQLZHHDRRBEB-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 38P "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide" 38P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[5-(cyclopropylcarbamoyl)-2-methyl-phenyl]amino]-5-methyl-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 38P "Create component" 2010-05-07 RCSB 38P "Modify aromatic_flag" 2011-06-04 RCSB 38P "Modify descriptor" 2011-06-04 RCSB #