data_P39
# 
_chem_comp.id                                    P39 
_chem_comp.name                                  5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-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                               "C34 H35 N7 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                        589.687 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P39 
_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        3BV3 
_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 
P39 C18  C18  C 0 1 Y N N -3.118 41.959 10.522 -11.307 2.422  -1.685 C18  P39 1  
P39 C17  C17  C 0 1 Y N N -2.080 42.052 11.494 -10.564 1.259  -1.607 C17  P39 2  
P39 C16  C16  C 0 1 Y N N -1.746 40.782 12.116 -9.682  1.070  -0.559 C16  P39 3  
P39 C15  C15  C 0 1 N N N 0.462  40.666 12.167 -9.526  -1.154 0.526  C15  P39 4  
P39 C19  C19  C 0 1 Y N N -3.760 40.703 10.212 -11.164 3.399  -0.717 C19  P39 5  
P39 C20  C20  C 0 1 Y N N -3.415 39.480 10.854 -10.279 3.213  0.328  C20  P39 6  
P39 C21  C21  C 0 1 Y N N -2.400 39.552 11.804 -9.544  2.045  0.412  C21  P39 7  
P39 C23  C23  C 0 1 Y N N -3.253 36.605 21.175 0.377   -2.142 0.107  C23  P39 8  
P39 C24  C24  C 0 1 Y N N -4.624 36.609 21.437 0.810   -3.459 0.202  C24  P39 9  
P39 C11  C11  C 0 1 N N N -1.369 39.849 15.051 -6.492  -0.702 -0.344 C11  P39 10 
P39 C34  C34  C 0 1 Y N N 1.638  34.878 25.505 7.132   0.350  -0.422 C34  P39 11 
P39 C27  C27  C 0 1 Y N N -2.735 35.252 23.234 2.647   -1.387 0.321  C27  P39 12 
P39 C33  C33  C 0 1 Y N N 0.402  34.211 25.079 5.841   0.534  0.073  C33  P39 13 
P39 N1   N1   N 0 1 Y N N -1.755 36.515 16.570 -3.417  0.661  1.058  N1   P39 14 
P39 N2   N2   N 0 1 Y N N -1.831 35.211 16.745 -2.521  1.500  1.737  N2   P39 15 
P39 C3   C3   C 0 1 Y N N -2.180 34.575 17.909 -1.253  1.200  1.787  C3   P39 16 
P39 N4   N4   N 0 1 Y N N -2.488 35.339 19.013 -0.756  0.108  1.209  N4   P39 17 
P39 C5   C5   C 0 1 Y N N -2.436 36.611 18.848 -1.527  -0.739 0.548  C5   P39 18 
P39 C6   C6   C 0 1 Y N N -2.063 37.335 17.677 -2.916  -0.478 0.452  C6   P39 19 
P39 C7   C7   C 0 1 Y N N -1.936 38.751 17.341 -3.963  -1.141 -0.147 C7   P39 20 
P39 C8   C8   C 0 1 Y N N -1.546 38.705 15.933 -5.124  -0.382 0.104  C8   P39 21 
P39 C9   C9   C 0 1 Y N N -1.442 37.299 15.513 -4.740  0.717  0.855  C9   P39 22 
P39 C10  C10  C 0 1 N N N -2.194 40.082 18.253 -3.883  -2.431 -0.923 C10  P39 23 
P39 O12  O12  O 0 1 N N N -1.695 41.045 15.344 -6.699  -1.706 -0.997 O12  P39 24 
P39 N13  N13  N 0 1 N N N -0.993 39.566 13.806 -7.513  0.120  -0.029 N13  P39 25 
P39 C14  C14  C 0 1 N N S -0.693 40.743 13.085 -8.873  -0.198 -0.474 C14  P39 26 
P39 N22  N22  N 0 1 N N N -2.800 37.265 20.037 -0.985  -1.862 -0.042 N22  P39 27 
P39 C25  C25  C 0 1 Y N N -5.060 35.920 22.618 2.155   -3.736 0.355  C25  P39 28 
P39 C26  C26  C 0 1 Y N N -4.152 35.254 23.498 3.073   -2.706 0.415  C26  P39 29 
P39 C28  C28  C 0 1 Y N N -2.382 35.954 22.027 1.297   -1.105 0.166  C28  P39 30 
P39 C29  C29  C 0 1 N N N -5.577 37.310 20.467 -0.188  -4.586 0.138  C29  P39 31 
P39 N30  N30  N 0 1 N N N -1.872 34.596 24.108 3.577   -0.344 0.382  N30  P39 32 
P39 C31  C31  C 0 1 N N N -0.580 34.927 24.150 4.824   -0.525 -0.097 C31  P39 33 
P39 O32  O32  O 0 1 N N N -0.049 35.773 23.459 5.112   -1.559 -0.668 O32  P39 34 
P39 C35  C35  C 0 1 Y N N 2.488  34.279 26.343 8.081   1.348  -0.259 C35  P39 35 
P39 C36  C36  C 0 1 Y N N 2.113  33.057 26.704 7.742   2.529  0.391  C36  P39 36 
P39 C37  C37  C 0 1 Y N N 1.053  32.341 26.384 6.461   2.714  0.876  C37  P39 37 
P39 C38  C38  C 0 1 Y N N 0.169  32.926 25.531 5.513   1.723  0.728  C38  P39 38 
P39 N39  N39  N 0 1 N N N 3.669  34.838 26.750 9.377   1.166  -0.747 N39  P39 39 
P39 C40  C40  C 0 1 N N N 3.879  36.180 26.368 9.984   -0.051 -0.189 C40  P39 40 
P39 C41  C41  C 0 1 N N N 5.275  36.697 26.859 11.377  -0.244 -0.794 C41  P39 41 
P39 O42  O42  O 0 1 N N N 6.154  35.869 27.614 12.167  0.921  -0.540 O42  P39 42 
P39 C43  C43  C 0 1 N N N 5.609  34.856 28.456 11.606  2.124  -1.070 C43  P39 43 
P39 C44  C44  C 0 1 N N N 4.747  34.033 27.422 10.215  2.341  -0.467 C44  P39 44 
P39 H18  H18  H 0 1 N N N -3.433 42.852 10.003 -11.995 2.569  -2.504 H18  P39 45 
P39 H17  H17  H 0 1 N N N -1.588 42.980 11.745 -10.672 0.497  -2.365 H17  P39 46 
P39 H15  H15  H 0 1 N N N 0.104  40.647 11.127 -10.538 -1.390 0.195  H15  P39 47 
P39 H15A H15A H 0 0 N N N 1.108  41.544 12.316 -8.941  -2.071 0.588  H15A P39 48 
P39 H15B H15B H 0 0 N N N 1.034  39.750 12.374 -9.566  -0.682 1.508  H15B P39 49 
P39 H19  H19  H 0 1 N N N -4.536 40.691 9.460  -11.745 4.308  -0.778 H19  P39 50 
P39 H20  H20  H 0 1 N N N -3.912 38.551 10.618 -10.168 3.976  1.084  H20  P39 51 
P39 H21  H21  H 0 1 N N N -2.099 38.652 12.319 -8.853  1.900  1.229  H21  P39 52 
P39 H34  H34  H 0 1 N N N 1.863  35.867 25.135 7.393   -0.569 -0.926 H34  P39 53 
P39 H3   H3   H 0 1 N N N -2.213 33.497 17.959 -0.582  1.861  2.316  H3   P39 54 
P39 H9   H9   H 0 1 N N N -1.163 36.952 14.529 -5.399  1.493  1.216  H9   P39 55 
P39 H10  H10  H 0 1 N N N -2.252 39.795 19.313 -3.889  -3.273 -0.230 H10  P39 56 
P39 H10A H10A H 0 0 N N N -1.365 40.791 18.110 -4.739  -2.505 -1.593 H10A P39 57 
P39 H10B H10B H 0 0 N N N -3.139 40.556 17.950 -2.962  -2.447 -1.506 H10B P39 58 
P39 HN13 HN13 H 0 0 N N N -0.931 38.641 13.430 -7.348  0.921  0.493  HN13 P39 59 
P39 H14  H14  H 0 1 N N N -0.538 41.545 13.821 -8.833  -0.670 -1.455 H14  P39 60 
P39 HN22 HN22 H 0 0 N N N -2.729 38.262 20.067 -1.548  -2.458 -0.559 HN22 P39 61 
P39 H25  H25  H 0 1 N N N -6.115 35.904 22.851 2.489   -4.761 0.429  H25  P39 62 
P39 H26  H26  H 0 1 N N N -4.532 34.746 24.372 4.124   -2.926 0.535  H26  P39 63 
P39 H28  H28  H 0 1 N N N -1.335 35.973 21.762 0.963   -0.080 0.093  H28  P39 64 
P39 H29  H29  H 0 1 N N N -6.545 37.478 20.961 -0.321  -4.896 -0.899 H29  P39 65 
P39 H29A H29A H 0 0 N N N -5.147 38.276 20.165 0.177   -5.429 0.725  H29A P39 66 
P39 H29B H29B H 0 0 N N N -5.724 36.679 19.578 -1.143  -4.249 0.541  H29B P39 67 
P39 HN30 HN30 H 0 0 N N N -2.222 33.875 24.706 3.325   0.509  0.769  HN30 P39 68 
P39 H36  H36  H 0 1 N N N 2.797  32.563 27.378 8.483   3.305  0.517  H36  P39 69 
P39 H37  H37  H 0 1 N N N 0.896  31.347 26.776 6.204   3.633  1.381  H37  P39 70 
P39 H38  H38  H 0 1 N N N -0.711 32.389 25.209 4.514   1.869  1.113  H38  P39 71 
P39 H40  H40  H 0 1 N N N 3.839  36.249 25.271 10.068  0.047  0.894  H40  P39 72 
P39 H40A H40A H 0 0 N N N 3.095  36.801 26.827 9.361   -0.912 -0.429 H40A P39 73 
P39 H41  H41  H 0 1 N N N 5.830  36.963 25.947 11.854  -1.113 -0.341 H41  P39 74 
P39 H41A H41A H 0 0 N N N 5.004  37.484 27.579 11.289  -0.396 -1.870 H41A P39 75 
P39 H43  H43  H 0 1 N N N 6.389  34.243 28.932 12.248  2.968  -0.817 H43  P39 76 
P39 H43A H43A H 0 0 N N N 5.036  35.243 29.311 11.525  2.042  -2.154 H43A P39 77 
P39 H44  H44  H 0 1 N N N 4.266  33.205 27.963 9.760   3.226  -0.911 H44  P39 78 
P39 H44A H44A H 0 0 N N N 5.432  33.690 26.633 10.303  2.478  0.610  H44A P39 79 
# 
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 
P39 C19 C18  DOUB Y N 1  
P39 C18 C17  SING N N 2  
P39 C18 H18  SING Y N 3  
P39 C17 C16  DOUB N N 4  
P39 C17 H17  SING N N 5  
P39 C21 C16  SING N N 6  
P39 C16 C14  SING N N 7  
P39 C15 C14  SING N N 8  
P39 C15 H15  SING N N 9  
P39 C15 H15A SING Y N 10 
P39 C15 H15B SING Y N 11 
P39 C19 C20  SING N N 12 
P39 C19 H19  SING Y N 13 
P39 C20 C21  DOUB N N 14 
P39 C20 H20  SING Y N 15 
P39 C21 H21  SING N N 16 
P39 N22 C23  SING Y N 17 
P39 C23 C24  DOUB Y N 18 
P39 C23 C28  SING Y N 19 
P39 C29 C24  SING N N 20 
P39 C24 C25  SING N N 21 
P39 N13 C11  SING Y N 22 
P39 C11 O12  DOUB N N 23 
P39 C11 C8   SING Y N 24 
P39 C33 C34  DOUB N N 25 
P39 C34 C35  SING Y N 26 
P39 C34 H34  SING Y N 27 
P39 C28 C27  DOUB Y N 28 
P39 C27 C26  SING Y N 29 
P39 C27 N30  SING Y N 30 
P39 C31 C33  SING Y N 31 
P39 C33 C38  SING N N 32 
P39 C9  N1   SING Y N 33 
P39 N1  N2   SING N N 34 
P39 N1  C6   SING Y N 35 
P39 N2  C3   DOUB Y N 36 
P39 C3  N4   SING N N 37 
P39 C3  H3   SING Y N 38 
P39 C5  N4   DOUB Y N 39 
P39 C6  C5   SING Y N 40 
P39 C5  N22  SING N N 41 
P39 C7  C6   DOUB N N 42 
P39 C8  C7   SING N N 43 
P39 C7  C10  SING N N 44 
P39 C9  C8   DOUB N N 45 
P39 C9  H9   SING N N 46 
P39 C10 H10  SING N N 47 
P39 C10 H10A SING N N 48 
P39 C10 H10B SING N N 49 
P39 C14 N13  SING N N 50 
P39 N13 HN13 SING Y N 51 
P39 C14 H14  SING N N 52 
P39 N22 HN22 SING N N 53 
P39 C25 C26  DOUB Y N 54 
P39 C25 H25  SING N N 55 
P39 C26 H26  SING N N 56 
P39 C28 H28  SING N N 57 
P39 C29 H29  SING N N 58 
P39 C29 H29A SING N N 59 
P39 C29 H29B SING N N 60 
P39 N30 C31  SING N N 61 
P39 N30 HN30 SING N N 62 
P39 O32 C31  DOUB N N 63 
P39 C35 C36  DOUB Y N 64 
P39 C35 N39  SING N N 65 
P39 C37 C36  SING N N 66 
P39 C36 H36  SING Y N 67 
P39 C38 C37  DOUB N N 68 
P39 C37 H37  SING Y N 69 
P39 C38 H38  SING N N 70 
P39 C40 N39  SING N N 71 
P39 N39 C44  SING N N 72 
P39 C40 C41  SING N N 73 
P39 C40 H40  SING N N 74 
P39 C40 H40A SING N N 75 
P39 C41 O42  SING N N 76 
P39 C41 H41  SING N N 77 
P39 C41 H41A SING N N 78 
P39 O42 C43  SING N N 79 
P39 C44 C43  SING N N 80 
P39 C43 H43  SING N N 81 
P39 C43 H43A SING N N 82 
P39 C44 H44  SING N N 83 
P39 C44 H44A SING N N 84 
# 
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 
P39 SMILES           ACDLabs              10.04 O=C(NC(c1ccccc1)C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ccc4)N5CCOCC5)C)c6)C 
P39 InChI            InChI                1.02b 
InChI=1/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1/f/h37-39H 
P39 InChIKey         InChI                1.02b KYFKCMGDXJZZIZ-GVGVGFTGDV 
P39 SMILES_CANONICAL CACTVS               3.341 C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2c1C)c6ccccc6 
P39 SMILES           CACTVS               3.341 C[CH](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)c2c1C)c6ccccc6 
P39 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)N[C@@H](C)c4ccccc4)C)NC(=O)c5cccc(c5)N6CCOCC6 
P39 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(C)c4ccccc4)C)NC(=O)c5cccc(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 
P39 "SYSTEMATIC NAME" ACDLabs              10.04 5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide 
P39 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-methyl-4-[[2-methyl-5-[(3-morpholin-4-ylphenyl)carbonylamino]phenyl]amino]-N-[(1S)-1-phenylethyl]pyrrolo[5,1-f][1,2,4]triazine-6-carboxamide   
# 
