data_Z46 # _chem_comp.id Z46 _chem_comp.name "(5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-15 _chem_comp.pdbx_modified_date 2012-08-03 _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 222.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z46 _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 3R8P _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 Z46 N1 N1 N 0 1 Y N N -77.834 137.292 -65.017 2.193 -1.661 -0.116 N1 Z46 1 Z46 N2 N2 N 0 1 Y N N -78.702 138.128 -64.459 1.189 -2.468 -0.125 N2 Z46 2 Z46 C3 C3 C 0 1 Y N N -79.516 137.442 -63.625 0.042 -1.776 -0.029 C3 Z46 3 Z46 C4 C4 C 0 1 Y N N -79.152 136.091 -63.649 0.369 -0.463 0.040 C4 Z46 4 Z46 C5 C5 C 0 1 Y N N -78.075 136.038 -64.544 1.772 -0.411 -0.017 C5 Z46 5 Z46 C6 C6 C 0 1 N N N -77.279 134.852 -64.953 2.613 0.803 0.026 C6 Z46 6 Z46 N7 N7 N 0 1 N N N -76.254 134.997 -65.841 3.955 0.695 -0.039 N7 Z46 7 Z46 N8 N8 N 0 1 N N N -75.454 133.870 -66.081 4.733 1.818 0.001 N8 Z46 8 Z46 O9 O9 O 0 1 N N N -77.576 133.642 -64.435 2.095 1.898 0.119 O9 Z46 9 Z46 C10 C10 C 0 1 N N N -80.552 137.996 -62.856 -1.374 -2.292 0.004 C10 Z46 10 Z46 C11 C11 C 0 1 N N N -81.488 136.922 -62.183 -2.282 -1.176 0.536 C11 Z46 11 Z46 C12 C12 C 0 1 N N R -80.690 135.671 -61.659 -2.008 0.120 -0.232 C12 Z46 12 Z46 C13 C13 C 0 1 N N N -79.861 135.013 -62.823 -0.624 0.661 0.152 C13 Z46 13 Z46 C14 C14 C 0 1 N N N -81.666 134.629 -61.016 -3.076 1.157 0.120 C14 Z46 14 Z46 C15 C15 C 0 1 N N N -80.946 133.540 -60.205 -4.440 0.673 -0.376 C15 Z46 15 Z46 C16 C16 C 0 1 N N N -80.406 134.114 -58.909 -5.508 1.710 -0.024 C16 Z46 16 Z46 HN2 HN2 H 0 1 N N N -78.747 139.112 -64.629 1.253 -3.434 -0.191 HN2 Z46 17 Z46 HN7 HN7 H 0 1 N N N -76.080 135.868 -66.301 4.369 -0.179 -0.113 HN7 Z46 18 Z46 HN8 HN8 H 0 1 N N N -74.743 134.101 -66.745 5.712 1.581 -0.056 HN8 Z46 19 Z46 HN8A HN8A H 0 0 N N N -75.028 133.575 -65.225 4.473 2.463 -0.729 HN8A Z46 20 Z46 H10 H10 H 0 1 N N N -80.098 138.601 -62.057 -1.687 -2.572 -1.001 H10 Z46 21 Z46 H10A H10A H 0 0 N N N -81.170 138.621 -63.517 -1.434 -3.159 0.663 H10A Z46 22 Z46 H11 H11 H 0 1 N N N -82.000 137.391 -61.330 -3.325 -1.462 0.404 H11 Z46 23 Z46 H11A H11A H 0 0 N N N -82.220 136.581 -62.930 -2.081 -1.018 1.596 H11A Z46 24 Z46 H12 H12 H 0 1 N N N -79.985 136.008 -60.885 -2.035 -0.080 -1.303 H12 Z46 25 Z46 H13 H13 H 0 1 N N N -80.542 134.447 -63.476 -0.646 1.031 1.177 H13 Z46 26 Z46 H13A H13A H 0 0 N N N -79.109 134.335 -62.392 -0.344 1.468 -0.525 H13A Z46 27 Z46 H14 H14 H 0 1 N N N -82.347 135.167 -60.340 -3.110 1.292 1.201 H14 Z46 28 Z46 H14A H14A H 0 0 N N N -82.228 134.140 -61.825 -2.832 2.106 -0.357 H14A Z46 29 Z46 H15 H15 H 0 1 N N N -81.657 132.733 -59.974 -4.407 0.539 -1.457 H15 Z46 30 Z46 H15A H15A H 0 0 N N N -80.110 133.141 -60.799 -4.684 -0.276 0.101 H15A Z46 31 Z46 H16 H16 H 0 1 N N N -79.895 133.322 -58.342 -6.480 1.365 -0.377 H16 Z46 32 Z46 H16A H16A H 0 0 N N N -79.694 134.922 -59.134 -5.542 1.845 1.057 H16A Z46 33 Z46 H16B H16B H 0 0 N N N -81.238 134.514 -58.311 -5.264 2.659 -0.501 H16B Z46 34 # 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 Z46 N1 N2 SING Y N 1 Z46 N1 C5 DOUB Y N 2 Z46 N2 C3 SING Y N 3 Z46 C3 C4 DOUB Y N 4 Z46 C3 C10 SING N N 5 Z46 C4 C5 SING Y N 6 Z46 C4 C13 SING N N 7 Z46 C5 C6 SING N N 8 Z46 C6 N7 SING N N 9 Z46 C6 O9 DOUB N N 10 Z46 N7 N8 SING N N 11 Z46 C10 C11 SING N N 12 Z46 C11 C12 SING N N 13 Z46 C12 C13 SING N N 14 Z46 C12 C14 SING N N 15 Z46 C14 C15 SING N N 16 Z46 C15 C16 SING N N 17 Z46 N2 HN2 SING N N 18 Z46 N7 HN7 SING N N 19 Z46 N8 HN8 SING N N 20 Z46 N8 HN8A SING N N 21 Z46 C10 H10 SING N N 22 Z46 C10 H10A SING N N 23 Z46 C11 H11 SING N N 24 Z46 C11 H11A SING N N 25 Z46 C12 H12 SING N N 26 Z46 C13 H13 SING N N 27 Z46 C13 H13A SING N N 28 Z46 C14 H14 SING N N 29 Z46 C14 H14A SING N N 30 Z46 C15 H15 SING N N 31 Z46 C15 H15A SING N N 32 Z46 C16 H16 SING N N 33 Z46 C16 H16A SING N N 34 Z46 C16 H16B SING N N 35 # 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 Z46 SMILES ACDLabs 12.01 "O=C(c1nnc2c1CC(CC2)CCC)NN" Z46 SMILES_CANONICAL CACTVS 3.370 "CCC[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1" Z46 SMILES CACTVS 3.370 "CCC[CH]1CCc2[nH]nc(C(=O)NN)c2C1" Z46 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC[C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1" Z46 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC1CCc2c(c(n[nH]2)C(=O)NN)C1" Z46 InChI InChI 1.03 "InChI=1S/C11H18N4O/c1-2-3-7-4-5-9-8(6-7)10(15-14-9)11(16)13-12/h7H,2-6,12H2,1H3,(H,13,16)(H,14,15)/t7-/m1/s1" Z46 InChIKey InChI 1.03 WRCCTRXGCPABER-SSDOTTSWSA-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 Z46 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide" Z46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5R)-5-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z46 "Create component" 2011-04-15 RCSB Z46 "Modify aromatic_flag" 2011-06-04 RCSB Z46 "Modify descriptor" 2011-06-04 RCSB #