data_P38 # _chem_comp.id P38 _chem_comp.name "5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H32 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-16 _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 588.659 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P38 _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 3BV2 _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 P38 C18 C18 C 0 1 Y N N -4.621 -2.390 28.199 11.607 0.303 -0.690 C18 P38 1 P38 C17 C17 C 0 1 Y N N -3.394 -2.064 27.553 10.839 -0.632 -0.027 C17 P38 2 P38 C16 C16 C 0 1 Y N N -2.675 -3.116 26.923 9.474 -0.725 -0.294 C16 P38 3 P38 C15 C15 C 0 1 N N N -0.228 -3.662 26.675 9.203 -2.544 1.307 C15 P38 4 P38 C19 C19 C 0 1 Y N N -5.104 -3.734 28.212 11.024 1.149 -1.617 C19 P38 5 P38 C20 C20 C 0 1 Y N N -4.395 -4.798 27.587 9.671 1.059 -1.889 C20 P38 6 P38 C21 C21 C 0 1 Y N N -3.165 -4.468 26.936 8.892 0.130 -1.229 C21 P38 7 P38 C23 C23 C 0 1 Y N N -3.696 0.760 17.822 -0.038 1.893 0.478 C23 P38 8 P38 C24 C24 C 0 1 Y N N -5.158 0.755 17.361 -0.287 3.255 0.352 C24 P38 9 P38 C11 C11 C 0 1 N N N -2.282 -2.524 23.762 6.475 -0.756 0.361 C11 P38 10 P38 C34 C34 C 0 1 Y N N 1.067 2.478 13.442 -7.058 0.221 0.047 C34 P38 11 P38 C27 C27 C 0 1 Y N N -3.138 1.992 15.797 -2.394 1.492 0.719 C27 P38 12 P38 C33 C33 C 0 1 Y N N -0.141 3.077 13.862 -5.811 -0.022 0.626 C33 P38 13 P38 N1 N1 N 0 1 Y N N -2.511 0.768 22.415 3.028 -1.731 -0.305 N1 P38 14 P38 N2 N2 N 0 1 Y N N -2.459 2.254 22.402 1.904 -2.498 -0.647 N2 P38 15 P38 C3 C3 C 0 1 Y N N -2.454 2.843 21.175 0.715 -1.964 -0.618 C3 P38 16 P38 N4 N4 N 0 1 Y N N -2.899 2.127 20.087 0.511 -0.694 -0.271 N4 P38 17 P38 C5 C5 C 0 1 Y N N -3.010 0.787 20.114 1.512 0.101 0.065 C5 P38 18 P38 C6 C6 C 0 1 Y N N -2.779 0.006 21.237 2.834 -0.412 0.063 C6 P38 19 P38 C7 C7 C 0 1 Y N N -2.713 -1.473 21.509 4.061 0.139 0.354 C7 P38 20 P38 C8 C8 C 0 1 Y N N -2.450 -1.514 22.898 5.019 -0.879 0.167 C8 P38 21 P38 C9 C9 C 0 1 Y N N -2.315 -0.164 23.368 4.338 -2.012 -0.248 C9 P38 22 P38 C10 C10 C 0 1 N N N -2.858 -2.661 20.502 4.330 1.557 0.787 C10 P38 23 P38 O12 O12 O 0 1 N N N -2.568 -3.696 23.482 6.954 0.305 0.716 O12 P38 24 P38 N13 N13 N 0 1 N N N -1.684 -2.003 24.962 7.276 -1.818 0.145 N13 P38 25 P38 C14 C14 C 0 1 N N N -1.419 -2.794 26.273 8.644 -1.728 0.414 C14 P38 26 P38 N22 N22 N 0 1 N N N -3.330 0.151 18.959 1.273 1.413 0.419 N22 P38 27 P38 C25 C25 C 0 1 Y N N -5.535 1.421 16.045 -1.583 3.730 0.410 C25 P38 28 P38 C26 C26 C 0 1 Y N N -4.502 1.994 15.315 -2.636 2.854 0.593 C26 P38 29 P38 C28 C28 C 0 1 Y N N -2.715 1.385 17.061 -1.093 1.012 0.668 C28 P38 30 P38 C29 C29 C 0 1 N N N -6.342 0.067 18.116 0.858 4.214 0.152 C29 P38 31 P38 N30 N30 N 0 1 N N N -2.214 2.662 14.974 -3.460 0.607 0.910 N30 P38 32 P38 C31 C31 C 0 1 N N N -0.842 2.337 14.891 -4.655 0.859 0.342 C31 P38 33 P38 O32 O32 O 0 1 N N N -0.169 1.572 15.607 -4.785 1.809 -0.405 O32 P38 34 P38 C35 C35 C 0 1 Y N N 1.902 3.108 12.460 -8.117 -0.628 0.348 C35 P38 35 P38 N36 N36 N 0 1 Y N N 1.466 4.255 11.960 -7.950 -1.652 1.169 N36 P38 36 P38 C37 C37 C 0 1 Y N N 0.256 4.796 12.383 -6.786 -1.912 1.733 C37 P38 37 P38 C38 C38 C 0 1 Y N N -0.615 4.331 13.323 -5.683 -1.122 1.484 C38 P38 38 P38 N39 N39 N 0 1 N N N 3.115 2.508 12.090 -9.365 -0.399 -0.221 N39 P38 39 P38 C40 C40 C 0 1 N N N 3.480 1.266 12.853 -10.339 -1.406 0.224 C40 P38 40 P38 C41 C41 C 0 1 N N N 4.505 0.433 12.123 -11.710 -1.082 -0.376 C41 P38 41 P38 O42 O42 O 0 1 N N N 5.599 1.224 11.860 -11.599 -1.028 -1.801 O42 P38 42 P38 C43 C43 C 0 1 N N N 5.392 2.426 11.060 -10.659 -0.058 -2.269 C43 P38 43 P38 C44 C44 C 0 1 N N N 4.253 3.314 11.562 -9.278 -0.371 -1.688 C44 P38 44 P38 H18 H18 H 0 1 N N N -5.192 -1.612 28.684 12.664 0.379 -0.481 H18 P38 45 P38 H17 H17 H 0 1 N N N -3.022 -1.050 27.542 11.295 -1.292 0.696 H17 P38 46 P38 H15 H15 H 0 1 N N N 0.615 -3.295 26.108 10.273 -2.534 1.453 H15 P38 47 P38 H15A H15A H 0 0 N N N -0.229 -4.478 27.383 8.586 -3.216 1.885 H15A P38 48 P38 H19 H19 H 0 1 N N N -6.037 -3.950 28.712 11.628 1.883 -2.129 H19 P38 49 P38 H20 H20 H 0 1 N N N -4.770 -5.811 27.604 9.222 1.722 -2.613 H20 P38 50 P38 H21 H21 H 0 1 N N N -2.596 -5.245 26.447 7.835 0.063 -1.440 H21 P38 51 P38 H34 H34 H 0 1 N N N 1.367 1.531 13.866 -7.198 1.059 -0.620 H34 P38 52 P38 H3 H3 H 0 1 N N N -2.106 3.858 21.057 -0.136 -2.574 -0.884 H3 P38 53 P38 H9 H9 H 0 1 N N N -2.078 0.082 24.393 4.786 -2.967 -0.477 H9 P38 54 P38 H10 H10 H 0 1 N N N -2.892 -2.269 19.475 4.228 1.632 1.870 H10 P38 55 P38 H10A H10A H 0 0 N N N -1.998 -3.338 20.608 5.341 1.841 0.497 H10A P38 56 P38 H10B H10B H 0 0 N N N -3.786 -3.211 20.715 3.614 2.225 0.309 H10B P38 57 P38 HN13 HN13 H 0 0 N N N -1.413 -1.040 24.952 6.903 -2.645 -0.198 HN13 P38 58 P38 HN22 HN22 H 0 0 N N N -3.290 -0.848 18.956 2.015 2.003 0.627 HN22 P38 59 P38 H25 H25 H 0 1 N N N -6.557 1.447 15.696 -1.773 4.789 0.312 H25 P38 60 P38 H26 H26 H 0 1 N N N -4.723 2.453 14.363 -3.648 3.228 0.633 H26 P38 61 P38 H28 H28 H 0 1 N N N -1.686 1.421 17.387 -0.902 -0.047 0.765 H28 P38 62 P38 H29 H29 H 0 1 N N N -6.063 -0.095 19.168 1.048 4.335 -0.915 H29 P38 63 P38 H29A H29A H 0 0 N N N -7.232 0.712 18.068 0.603 5.180 0.587 H29A P38 64 P38 H29B H29B H 0 0 N N N -6.565 -0.901 17.643 1.751 3.820 0.638 H29B P38 65 P38 HN30 HN30 H 0 0 N N N -2.551 3.417 14.411 -3.338 -0.188 1.452 HN30 P38 66 P38 H37 H37 H 0 1 N N N -0.035 5.716 11.897 -6.694 -2.759 2.398 H37 P38 67 P38 H38 H38 H 0 1 N N N -1.526 4.828 13.621 -4.735 -1.343 1.951 H38 P38 68 P38 H40 H40 H 0 1 N N N 3.897 1.562 13.827 -10.020 -2.393 -0.108 H40 P38 69 P38 H40A H40A H 0 0 N N N 2.570 0.659 12.971 -10.405 -1.392 1.312 H40A P38 70 P38 H41 H41 H 0 1 N N N 4.804 -0.422 12.747 -12.422 -1.857 -0.095 H41 P38 71 P38 H41A H41A H 0 0 N N N 4.081 0.051 11.183 -12.053 -0.118 -0.000 H41A P38 72 P38 H43 H43 H 0 1 N N N 6.320 3.016 11.085 -10.612 -0.092 -3.358 H43 P38 73 P38 H43A H43A H 0 0 N N N 5.121 2.096 10.046 -10.972 0.936 -1.949 H43A P38 74 P38 H44 H44 H 0 1 N N N 3.891 3.930 10.726 -8.570 0.399 -1.996 H44 P38 75 P38 H44A H44A H 0 0 N N N 4.640 3.939 12.380 -8.942 -1.342 -2.052 H44A P38 76 # 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 P38 C17 C18 DOUB Y N 1 P38 C18 C19 SING Y N 2 P38 C18 H18 SING N N 3 P38 C16 C17 SING Y N 4 P38 C17 H17 SING N N 5 P38 C14 C16 SING N N 6 P38 C16 C21 DOUB Y N 7 P38 C14 C15 DOUB N N 8 P38 C15 H15 SING N N 9 P38 C15 H15A SING N N 10 P38 C20 C19 DOUB Y N 11 P38 C19 H19 SING N N 12 P38 C21 C20 SING Y N 13 P38 C20 H20 SING N N 14 P38 C21 H21 SING N N 15 P38 C28 C23 DOUB Y N 16 P38 C24 C23 SING Y N 17 P38 C23 N22 SING N N 18 P38 C25 C24 DOUB Y N 19 P38 C24 C29 SING N N 20 P38 C8 C11 SING N N 21 P38 O12 C11 DOUB N N 22 P38 C11 N13 SING N N 23 P38 C35 C34 DOUB Y N 24 P38 C34 C33 SING Y N 25 P38 C34 H34 SING N N 26 P38 N30 C27 SING N N 27 P38 C26 C27 DOUB Y N 28 P38 C27 C28 SING Y N 29 P38 C38 C33 DOUB Y N 30 P38 C33 C31 SING N N 31 P38 C6 N1 SING Y N 32 P38 N2 N1 SING Y N 33 P38 N1 C9 SING Y N 34 P38 C3 N2 DOUB Y N 35 P38 N4 C3 SING Y N 36 P38 C3 H3 SING N N 37 P38 N4 C5 DOUB Y N 38 P38 N22 C5 SING N N 39 P38 C5 C6 SING Y N 40 P38 C6 C7 DOUB Y N 41 P38 C10 C7 SING N N 42 P38 C7 C8 SING Y N 43 P38 C8 C9 DOUB Y N 44 P38 C9 H9 SING N N 45 P38 C10 H10 SING N N 46 P38 C10 H10A SING N N 47 P38 C10 H10B SING N N 48 P38 N13 C14 SING N N 49 P38 N13 HN13 SING N N 50 P38 N22 HN22 SING N N 51 P38 C26 C25 SING Y N 52 P38 C25 H25 SING N N 53 P38 C26 H26 SING N N 54 P38 C28 H28 SING N N 55 P38 C29 H29 SING N N 56 P38 C29 H29A SING N N 57 P38 C29 H29B SING N N 58 P38 C31 N30 SING N N 59 P38 N30 HN30 SING N N 60 P38 C31 O32 DOUB N N 61 P38 N36 C35 SING Y N 62 P38 N39 C35 SING N N 63 P38 N36 C37 DOUB Y N 64 P38 C37 C38 SING Y N 65 P38 C37 H37 SING N N 66 P38 C38 H38 SING N N 67 P38 C44 N39 SING N N 68 P38 N39 C40 SING N N 69 P38 C41 C40 SING N N 70 P38 C40 H40 SING N N 71 P38 C40 H40A SING N N 72 P38 O42 C41 SING N N 73 P38 C41 H41 SING N N 74 P38 C41 H41A SING N N 75 P38 C43 O42 SING N N 76 P38 C43 C44 SING N N 77 P38 C43 H43 SING N N 78 P38 C43 H43A SING N N 79 P38 C44 H44 SING N N 80 P38 C44 H44A SING N N 81 # 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 P38 SMILES ACDLabs 10.04 "O=C(NC(/c1ccccc1)=C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C)c6)C" P38 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ncnn5cc(C(=O)NC(=C)c6ccccc6)c(C)c45" P38 SMILES CACTVS 3.341 "Cc1ccc(NC(=O)c2ccnc(c2)N3CCOCC3)cc1Nc4ncnn5cc(C(=O)NC(=C)c6ccccc6)c(C)c45" P38 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(=C)c4ccccc4)C)NC(=O)c5ccnc(c5)N6CCOCC6" P38 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(=C)c4ccccc4)C)NC(=O)c5ccnc(c5)N6CCOCC6" P38 InChI InChI 1.03 "InChI=1S/C33H32N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20H,3,13-16H2,1-2H3,(H,37,43)(H,38,42)(H,35,36,39)" P38 InChIKey InChI 1.03 ABOUJDCZZMNXIR-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 P38 "SYSTEMATIC NAME" ACDLabs 10.04 "5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide" P38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-methyl-4-[[2-methyl-5-[(2-morpholin-4-ylpyridin-4-yl)carbonylamino]phenyl]amino]-N-(1-phenylethenyl)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 P38 "Create component" 2008-01-16 RCSB P38 "Modify aromatic_flag" 2011-06-04 RCSB P38 "Modify descriptor" 2011-06-04 RCSB #