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 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 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 Y N 3 P04 C02 H02 SING N N 4 P04 C33 C03 SING N 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 Y N 10 P04 C07 N17 SING N N 11 P04 C07 N08 SING Y N 12 P04 C09 N08 DOUB Y 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 N N 26 P04 C19 C18 DOUB Y N 27 P04 C18 C23 SING Y N 28 P04 C20 C19 SING Y N 29 P04 C19 H19 SING N N 30 P04 N27 C20 SING N N 31 P04 C20 C21 DOUB Y N 32 P04 C21 C22 SING Y N 33 P04 C21 H21 SING N N 34 P04 C22 C23 DOUB Y 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 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" P04 InChI InChI 1.03 "InChI=1S/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)" P04 InChIKey InChI 1.03 HIJNSOUPEZHEMC-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 P04 "SYSTEMATIC NAME" ACDLabs 10.04 "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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P04 "Create component" 2007-11-20 RCSB P04 "Modify aromatic_flag" 2011-06-04 RCSB P04 "Modify descriptor" 2011-06-04 RCSB #