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                    2008-10-14 
_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 N N 2  
P38 C18 H18  SING Y N 3  
P38 C16 C17  SING N N 4  
P38 C17 H17  SING Y N 5  
P38 C14 C16  SING Y N 6  
P38 C16 C21  DOUB N N 7  
P38 C14 C15  DOUB N N 8  
P38 C15 H15  SING N N 9  
P38 C15 H15A SING Y N 10 
P38 C20 C19  DOUB N N 11 
P38 C19 H19  SING Y N 12 
P38 C21 C20  SING N N 13 
P38 C20 H20  SING N N 14 
P38 C21 H21  SING Y N 15 
P38 C28 C23  DOUB N N 16 
P38 C24 C23  SING N N 17 
P38 C23 N22  SING Y N 18 
P38 C25 C24  DOUB N N 19 
P38 C24 C29  SING Y N 20 
P38 C8  C11  SING N N 21 
P38 O12 C11  DOUB Y N 22 
P38 C11 N13  SING Y N 23 
P38 C35 C34  DOUB Y N 24 
P38 C34 C33  SING N N 25 
P38 C34 H34  SING Y N 26 
P38 N30 C27  SING Y 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 Y N 31 
P38 C6  N1   SING N N 32 
P38 N2  N1   SING Y N 33 
P38 N1  C9   SING N N 34 
P38 C3  N2   DOUB N N 35 
P38 N4  C3   SING N N 36 
P38 C3  H3   SING N N 37 
P38 N4  C5   DOUB N N 38 
P38 N22 C5   SING N N 39 
P38 C5  C6   SING N N 40 
P38 C6  C7   DOUB N N 41 
P38 C10 C7   SING N N 42 
P38 C7  C8   SING N N 43 
P38 C8  C9   DOUB N N 44 
P38 C9  H9   SING N N 45 
P38 C10 H10  SING Y N 46 
P38 C10 H10A SING N N 47 
P38 C10 H10B SING Y N 48 
P38 N13 C14  SING Y N 49 
P38 N13 HN13 SING N N 50 
P38 N22 HN22 SING Y N 51 
P38 C26 C25  SING N 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 Y N 60 
P38 C31 O32  DOUB Y N 61 
P38 N36 C35  SING Y N 62 
P38 N39 C35  SING Y N 63 
P38 N36 C37  DOUB N 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 InChI            InChI                1.02b 
InChI=1/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)/f/h37-39H 
P38 InChIKey         InChI                1.02b ABOUJDCZZMNXIR-LHJOIZJHCL 
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 
# 
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   
# 
