data_287
# 
_chem_comp.id                                    287 
_chem_comp.name                                  4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-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                               "C25 H26 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-25 
_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                        458.512 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     287 
_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        2RG6 
_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 
287 C1   C1   C 0 1 Y N N -4.144 -5.017 28.012 9.084   -1.714 -1.002 C1   287 1  
287 C2   C2   C 0 1 Y N N -3.629 -6.191 27.474 9.177   -0.336 -1.061 C2   287 2  
287 C3   C3   C 0 1 Y N N -3.691 -3.786 27.551 7.999   -2.308 -0.384 C3   287 3  
287 C4   C4   C 0 1 Y N N -3.589 1.094  14.440 -6.140  1.417  -0.337 C4   287 4  
287 C5   C5   C 0 1 Y N N -2.659 -6.142 26.472 8.188   0.448  -0.497 C5   287 5  
287 C6   C6   C 0 1 Y N N -2.719 -3.733 26.550 7.010   -1.524 0.179  C6   287 6  
287 C7   C7   C 0 1 Y N N -4.691 0.625  15.179 -5.401  2.548  -0.619 C7   287 7  
287 C8   C8   C 0 1 Y N N -2.094 0.063  16.019 -4.099  0.184  0.041  C8   287 8  
287 C9   C9   C 0 1 Y N N -1.945 -1.426 22.490 2.039   -1.053 -0.069 C9   287 9  
287 C10  C10  C 0 1 Y N N -2.288 0.806  14.862 -5.492  0.226  -0.004 C10  287 10 
287 C11  C11  C 0 1 Y N N -1.968 -2.706 21.992 2.296   0.284  0.185  C11  287 11 
287 C12  C12  C 0 1 Y N N -2.186 -4.909 25.999 7.106   -0.146 0.126  C12  287 12 
287 C13  C13  C 0 1 Y N N -4.496 -0.111 16.356 -4.020  2.507  -0.574 C13  287 13 
287 C14  C14  C 0 1 Y N N -2.247 -2.616 20.589 1.061   0.963  0.138  C14  287 14 
287 C15  C15  C 0 1 Y N N -3.176 -0.402 16.759 -3.366  1.326  -0.244 C15  287 15 
287 C16  C16  C 0 1 Y N N -2.378 -1.262 20.309 0.099   0.019  -0.143 C16  287 16 
287 C17  C17  C 0 1 Y N N -2.489 1.389  20.439 -1.360  -2.201 -0.698 C17  287 17 
287 C18  C18  C 0 1 Y N N -2.666 -0.508 19.107 -1.306  0.084  -0.314 C18  287 18 
287 C19  C19  C 0 1 N N N -1.070 1.234  14.127 -6.281  -0.988 0.299  C19  287 19 
287 C20  C20  C 0 1 N N N -1.767 -3.930 22.753 3.615   0.886  0.456  C20  287 20 
287 C21  C21  C 0 1 N N N -5.690 -0.595 17.147 -3.221  3.747  -0.885 C21  287 21 
287 C22  C22  C 0 1 N N N -2.363 -3.776 19.669 0.837   2.438  0.353  C22  287 22 
287 C23  C23  C 0 1 N N N 0.298  -4.906 25.421 6.248   0.797  2.253  C23  287 23 
287 C24  C24  C 0 1 N N N 0.239  2.325  11.464 -9.797  -1.917 0.460  C24  287 24 
287 C25  C25  C 0 1 N N S -1.136 -4.887 24.913 6.028   0.709  0.741  C25  287 25 
287 N26  N26  N 0 1 Y N N -2.239 0.788  21.564 -0.070  -2.330 -0.559 N26  287 26 
287 N27  N27  N 0 1 Y N N -2.691 0.793  19.211 -1.975  -1.025 -0.583 N27  287 27 
287 N28  N28  N 0 1 Y N N -2.196 -0.564 21.466 0.723   -1.209 -0.271 N28  287 28 
287 N29  N29  N 0 1 N N N -2.900 -1.146 17.916 -1.969  1.289  -0.200 N29  287 29 
287 N30  N30  N 0 1 N N N -1.324 -3.744 24.036 4.718   0.112  0.472  N30  287 30 
287 N31  N31  N 0 1 N N N -1.245 2.258  13.231 -7.627  -0.945 0.254  N31  287 31 
287 O32  O32  O 0 1 N N N -0.017 0.617  14.264 -5.715  -2.024 0.588  O32  287 32 
287 O33  O33  O 0 1 N N N -1.962 -5.027 22.253 3.707   2.080  0.666  O33  287 33 
287 O34  O34  O 0 1 N N N 0.009  2.764  12.806 -8.383  -2.106 0.545  O34  287 34 
287 H1   H1   H 0 1 N N N -4.895 -5.061 28.787 9.857   -2.327 -1.442 H1   287 35 
287 H2   H2   H 0 1 N N N -3.982 -7.146 27.834 10.022  0.128  -1.548 H2   287 36 
287 H3   H3   H 0 1 N N N -4.090 -2.872 27.966 7.925   -3.385 -0.342 H3   287 37 
287 H4   H4   H 0 1 N N N -3.749 1.677  13.545 -7.218  1.454  -0.369 H4   287 38 
287 H5   H5   H 0 1 N N N -2.270 -7.060 26.058 8.260   1.525  -0.543 H5   287 39 
287 H6   H6   H 0 1 N N N -2.372 -2.774 26.195 6.162   -1.988 0.661  H6   287 40 
287 H7   H7   H 0 1 N N N -5.694 0.834  14.837 -5.904  3.469  -0.876 H7   287 41 
287 H8   H8   H 0 1 N N N -1.089 -0.157 16.349 -3.592  -0.735 0.297  H8   287 42 
287 H9   H9   H 0 1 N N N -1.760 -1.150 23.518 2.778   -1.840 -0.104 H9   287 43 
287 H17  H17  H 0 1 N N N -2.544 2.467  20.468 -1.950  -3.077 -0.920 H17  287 44 
287 H211 H211 H 0 0 N N N -5.407 -0.713 18.204 -3.053  4.310  0.033  H211 287 45 
287 H212 H212 H 0 0 N N N -6.506 0.139  17.065 -2.262  3.462  -1.317 H212 287 46 
287 H213 H213 H 0 0 N N N -6.026 -1.563 16.748 -3.771  4.364  -1.595 H213 287 47 
287 H221 H221 H 0 0 N N N -2.392 -3.418 18.629 0.813   2.946  -0.611 H221 287 48 
287 H222 H222 H 0 0 N N N -1.496 -4.439 19.805 -0.112  2.590  0.868  H222 287 49 
287 H223 H223 H 0 0 N N N -3.287 -4.329 19.892 1.648   2.844  0.958  H223 287 50 
287 H231 H231 H 0 0 N N N 0.990  -4.911 24.566 6.209   -0.203 2.684  H231 287 51 
287 H232 H232 H 0 0 N N N 0.481  -4.012 26.036 7.223   1.242  2.453  H232 287 52 
287 H233 H233 H 0 0 N N N 0.460  -5.809 26.028 5.468   1.415  2.697  H233 287 53 
287 H241 H241 H 0 0 N N N 0.298  3.198  10.797 -10.304 -2.852 0.696  H241 287 54 
287 H242 H242 H 0 0 N N N 1.184  1.765  11.419 -10.103 -1.148 1.169  H242 287 55 
287 H243 H243 H 0 0 N N N -0.589 1.675  11.144 -10.061 -1.605 -0.551 H243 287 56 
287 H25  H25  H 0 1 N N N -1.282 -5.826 24.358 6.067   1.709  0.309  H25  287 57 
287 H29  H29  H 0 1 N N N -2.874 -2.145 17.872 -1.466  2.111  -0.089 H29  287 58 
287 H30  H30  H 0 1 N N N -1.130 -2.821 24.369 4.645   -0.841 0.304  H30  287 59 
287 H31  H31  H 0 1 N N N -2.132 2.599  12.921 -8.079  -0.118 0.023  H31  287 60 
# 
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 
287 C24 O34  SING N N 1  
287 O34 N31  SING Y N 2  
287 N31 C19  SING N N 3  
287 C19 O32  DOUB Y N 4  
287 C19 C10  SING N N 5  
287 C4  C10  DOUB Y N 6  
287 C4  C7   SING Y N 7  
287 C10 C8   SING N N 8  
287 C7  C13  DOUB Y N 9  
287 C8  C15  DOUB N N 10 
287 C13 C15  SING Y N 11 
287 C13 C21  SING N N 12 
287 C15 N29  SING Y N 13 
287 N29 C18  SING N N 14 
287 C18 N27  DOUB Y N 15 
287 C18 C16  SING N N 16 
287 N27 C17  SING N N 17 
287 C22 C14  SING Y N 18 
287 C16 C14  DOUB Y N 19 
287 C16 N28  SING N N 20 
287 C17 N26  DOUB Y N 21 
287 C14 C11  SING Y N 22 
287 N28 N26  SING Y N 23 
287 N28 C9   SING N N 24 
287 C11 C9   DOUB Y N 25 
287 C11 C20  SING N N 26 
287 O33 C20  DOUB Y N 27 
287 C20 N30  SING Y N 28 
287 N30 C25  SING Y N 29 
287 C25 C23  SING N N 30 
287 C25 C12  SING Y N 31 
287 C12 C5   DOUB Y N 32 
287 C12 C6   SING N N 33 
287 C5  C2   SING N N 34 
287 C6  C3   DOUB N N 35 
287 C2  C1   DOUB N N 36 
287 C3  C1   SING N N 37 
287 C1  H1   SING N N 38 
287 C2  H2   SING N N 39 
287 C3  H3   SING N N 40 
287 C4  H4   SING N N 41 
287 C5  H5   SING N N 42 
287 C6  H6   SING N N 43 
287 C7  H7   SING N N 44 
287 C8  H8   SING N N 45 
287 C9  H9   SING N N 46 
287 C17 H17  SING N N 47 
287 C21 H211 SING N N 48 
287 C21 H212 SING N N 49 
287 C21 H213 SING N N 50 
287 C22 H221 SING N N 51 
287 C22 H222 SING N N 52 
287 C22 H223 SING Y N 53 
287 C23 H231 SING Y N 54 
287 C23 H232 SING Y N 55 
287 C23 H233 SING N N 56 
287 C24 H241 SING N N 57 
287 C24 H242 SING N N 58 
287 C24 H243 SING N N 59 
287 C25 H25  SING N N 60 
287 N29 H29  SING N N 61 
287 N30 H30  SING N N 62 
287 N31 H31  SING N N 63 
# 
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 
287 SMILES           ACDLabs              10.04 O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NC(c4ccccc4)C)C                                                                                                                                       
287 InChI            InChI                1.02b InChI=1/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1/f/h28-30H 
287 InChIKey         InChI                1.02b STNJCYKOXYBBIA-MAKPWZCHDJ                                                                                                                                                                        
287 SMILES_CANONICAL CACTVS               3.341 CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1                                                                                                                                  
287 SMILES           CACTVS               3.341 CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[CH](C)c4ccccc4)c(C)c23)c1                                                                                                                                    
287 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)N[C@@H](C)c4ccccc4)C)C(=O)NOC                                                                                                                                    
287 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(C)c4ccccc4)C)C(=O)NOC                                                                                                                                         
# 
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 
287 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide  
287 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[5-(methoxycarbamoyl)-2-methyl-phenyl]amino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[5,1-f][1,2,4]triazine-6-carboxamide 
# 
