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 
# 
