data_P04
# 
_chem_comp.id                                    P04 
_chem_comp.name                                  19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-20 
_chem_comp.pdbx_modified_date                    2008-11-14 
_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                        363.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P04 
_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        3BE9 
_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 
P04 N01  N01  N 0 1 Y N N 19.852 9.785  20.267 -2.559 2.632  0.020  N01  P04 1  
P04 C02  C02  C 0 1 Y N N 20.068 10.114 18.967 -1.539 3.406  -0.236 C02  P04 2  
P04 C03  C03  C 0 1 Y N N 21.043 9.265  18.414 -0.422 2.624  -0.525 C03  P04 3  
P04 C04  C04  C 0 1 Y N N 21.407 8.369  19.494 -0.800 1.299  -0.414 C04  P04 4  
P04 N05  N05  N 0 1 Y N N 20.664 8.737  20.579 -2.141 1.302  -0.105 N05  P04 5  
P04 N06  N06  N 0 1 Y N N 22.267 7.339  19.612 -0.160 0.118  -0.553 N06  P04 6  
P04 C07  C07  C 0 1 Y N N 22.354 6.732  20.796 -0.827 -1.008 -0.454 C07  P04 7  
P04 N08  N08  N 0 1 Y N N 21.637 7.092  21.858 -2.141 -1.015 -0.162 N08  P04 8  
P04 C09  C09  C 0 1 Y N N 20.788 8.106  21.727 -2.800 0.110  0.011  C09  P04 9  
P04 N10  N10  N 0 1 N N N 20.024 8.514  22.768 -4.139 0.087  0.306  N10  P04 10 
P04 C11  C11  C 0 1 N N N 20.102 7.788  24.035 -4.840 -1.193 0.429  C11  P04 11 
P04 C12  C12  C 0 1 N N N 21.127 8.459  24.954 -6.102 -1.228 1.294  C12  P04 12 
P04 C13  C13  C 0 1 N N N 19.625 8.674  25.189 -6.216 -1.311 -0.230 C13  P04 13 
P04 N17  N17  N 0 1 N N N 23.188 5.678  21.022 -0.256 -2.277 -0.631 N17  P04 14 
P04 C18  C18  C 0 1 Y N N 23.980 4.991  20.153 1.132  -2.397 -0.387 C18  P04 15 
P04 C19  C19  C 0 1 Y N N 24.113 5.302  18.799 1.941  -1.311 -0.095 C19  P04 16 
P04 C20  C20  C 0 1 Y N N 24.929 4.571  17.937 3.302  -1.511 0.127  C20  P04 17 
P04 C21  C21  C 0 1 Y N N 25.629 3.490  18.467 3.832  -2.789 0.073  C21  P04 18 
P04 C22  C22  C 0 1 Y N N 25.522 3.151  19.816 3.030  -3.876 -0.221 C22  P04 19 
P04 C23  C23  C 0 1 Y N N 24.698 3.905  20.650 1.684  -3.675 -0.458 C23  P04 20 
P04 N27  N27  N 0 1 N N N 25.085 4.827  16.610 4.149  -0.408 0.391  N27  P04 21 
P04 C28  C28  C 0 1 N N N 25.023 5.971  15.893 3.481  0.705  0.811  C28  P04 22 
P04 O29  O29  O 0 1 N N N 25.102 5.979  14.670 2.332  0.617  1.188  O29  P04 23 
P04 C30  C30  C 0 1 N N N 24.856 7.317  16.584 4.172  2.046  0.805  C30  P04 24 
P04 C31  C31  C 0 1 N N N 23.367 7.675  16.596 3.253  3.021  0.043  C31  P04 25 
P04 C32  C32  C 0 1 N N N 23.069 9.130  16.956 2.027  2.224  -0.418 C32  P04 26 
P04 C33  C33  C 0 1 N N N 21.560 9.376  16.999 0.931  3.168  -0.901 C33  P04 27 
P04 H02  H02  H 0 1 N N N 19.566 10.910 18.437 -1.558 4.486  -0.227 H02  P04 28 
P04 HN10 HN10 H 0 0 N N N 20.296 9.456  22.965 -4.622 0.919  0.433  HN10 P04 29 
P04 H11  H11  H 0 1 N N N 19.895 6.760  23.704 -4.205 -2.079 0.430  H11  P04 30 
P04 H12  H12  H 0 1 N N N 21.904 8.029  25.603 -6.297 -2.136 1.863  H12  P04 31 
P04 H12A H12A H 0 0 N N N 22.008 9.104  24.820 -6.410 -0.298 1.772  H12A P04 32 
P04 H13  H13  H 0 1 N N N 19.020 9.593  25.190 -6.600 -0.435 -0.754 H13  P04 33 
P04 H13A H13A H 0 0 N N N 18.933 8.565  26.037 -6.487 -2.274 -0.662 H13A P04 34 
P04 HN17 HN17 H 0 0 N N N 23.224 5.361  21.970 -0.789 -3.038 -0.909 HN17 P04 35 
P04 H19  H19  H 0 1 N N N 23.562 6.142  18.403 1.520  -0.318 -0.040 H19  P04 36 
P04 H21  H21  H 0 1 N N N 26.266 2.903  17.822 4.885  -2.938 0.263  H21  P04 37 
P04 H22  H22  H 0 1 N N N 26.073 2.311  20.211 3.451  -4.870 -0.265 H22  P04 38 
P04 H23  H23  H 0 1 N N N 24.615 3.644  21.695 1.052  -4.517 -0.700 H23  P04 39 
P04 HN27 HN27 H 0 0 N N N 25.283 4.015  16.061 5.113  -0.441 0.285  HN27 P04 40 
P04 H30  H30  H 0 1 N N N 25.233 7.256  17.616 4.318  2.394  1.828  H30  P04 41 
P04 H30A H30A H 0 0 N N N 25.425 8.090  16.046 5.134  1.967  0.298  H30A P04 42 
P04 H31  H31  H 0 1 N N N 22.967 7.488  15.588 2.943  3.830  0.704  H31  P04 43 
P04 H31A H31A H 0 0 N N N 22.899 7.054  17.374 3.779  3.427  -0.821 H31A P04 44 
P04 H32  H32  H 0 1 N N N 23.498 9.351  17.945 2.314  1.559  -1.233 H32  P04 45 
P04 H32A H32A H 0 0 N N N 23.514 9.783  16.191 1.649  1.629  0.413  H32A P04 46 
P04 H33  H33  H 0 1 N N N 21.055 8.626  16.372 0.992  3.268  -1.985 H33  P04 47 
P04 H33A H33A H 0 0 N N N 21.355 10.390 16.624 1.069  4.146  -0.441 H33A P04 48 
# 
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 
P04 C02 N01  DOUB Y N 1  
P04 N01 N05  SING Y N 2  
P04 C03 C02  SING N N 3  
P04 C02 H02  SING Y N 4  
P04 C33 C03  SING Y N 5  
P04 C03 C04  DOUB Y N 6  
P04 C04 N06  SING Y N 7  
P04 C04 N05  SING Y N 8  
P04 N05 C09  SING Y N 9  
P04 N06 C07  DOUB N N 10 
P04 C07 N17  SING Y N 11 
P04 C07 N08  SING Y N 12 
P04 C09 N08  DOUB N N 13 
P04 C09 N10  SING N N 14 
P04 N10 C11  SING N N 15 
P04 N10 HN10 SING N N 16 
P04 C11 C12  SING N N 17 
P04 C11 C13  SING N N 18 
P04 C11 H11  SING N N 19 
P04 C12 C13  SING N N 20 
P04 C12 H12  SING N N 21 
P04 C12 H12A SING N N 22 
P04 C13 H13  SING N N 23 
P04 C13 H13A SING N N 24 
P04 C18 N17  SING N N 25 
P04 N17 HN17 SING Y N 26 
P04 C19 C18  DOUB Y N 27 
P04 C18 C23  SING N N 28 
P04 C20 C19  SING Y N 29 
P04 C19 H19  SING Y N 30 
P04 N27 C20  SING Y N 31 
P04 C20 C21  DOUB N N 32 
P04 C21 C22  SING Y N 33 
P04 C21 H21  SING N N 34 
P04 C22 C23  DOUB N N 35 
P04 C22 H22  SING N N 36 
P04 C23 H23  SING N N 37 
P04 C28 N27  SING N N 38 
P04 N27 HN27 SING N N 39 
P04 O29 C28  DOUB N N 40 
P04 C28 C30  SING N N 41 
P04 C30 C31  SING N N 42 
P04 C30 H30  SING N N 43 
P04 C30 H30A SING N N 44 
P04 C31 C32  SING N N 45 
P04 C31 H31  SING N N 46 
P04 C31 H31A SING N N 47 
P04 C32 C33  SING N N 48 
P04 C32 H32  SING N N 49 
P04 C32 H32A SING N N 50 
P04 C33 H33  SING N N 51 
P04 C33 H33A SING N N 52 
# 
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 
P04 SMILES           ACDLabs              10.04 O=C5Nc1cccc(c1)Nc3nc2c(cnn2c(n3)NC4CC4)CCCC5                                                                                                                               
P04 InChI            InChI                1.02b InChI=1/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)/f/h21-23H 
P04 InChIKey         InChI                1.02b HIJNSOUPEZHEMC-CMJFTGLXCK                                                                                                                                                  
P04 SMILES_CANONICAL CACTVS               3.341 O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23                                                                                                                               
P04 SMILES           CACTVS               3.341 O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23                                                                                                                               
P04 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2cc(c1)NC(=O)CCCCc3cnn4c3nc(nc4NC5CC5)N2                                                                                                                               
P04 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2cc(c1)NC(=O)CCCCc3cnn4c3nc(nc4NC5CC5)N2                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           P04 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one 
# 
