data_Z30 # _chem_comp.id Z30 _chem_comp.name "(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H20 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-25 _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 236.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z30 _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 3R8L _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 Z30 N1 N1 N 0 1 Y N N 104.119 138.374 100.054 2.242 -1.754 -0.081 N1 Z30 1 Z30 N2 N2 N 0 1 Y N N 105.119 139.120 99.581 1.252 -2.579 -0.096 N2 Z30 2 Z30 C3 C3 C 0 1 Y N N 105.924 138.349 98.832 0.091 -1.905 -0.051 C3 Z30 3 Z30 C4 C4 C 0 1 N N N 107.170 138.797 98.112 -1.317 -2.444 -0.043 C4 Z30 4 Z30 C5 C5 C 0 1 N N N 107.926 137.644 97.376 -2.258 -1.330 0.433 C5 Z30 5 Z30 C6 C6 C 0 1 N N R 106.994 136.468 96.850 -1.983 -0.050 -0.361 C6 Z30 6 Z30 C7 C7 C 0 1 N N N 107.747 135.281 96.069 -3.078 0.977 -0.067 C7 Z30 7 Z30 C8 C8 C 0 1 N N N 107.246 135.282 94.614 -3.088 1.298 1.429 C8 Z30 8 Z30 C9 C9 C 0 1 N N N 107.478 133.855 96.637 -2.804 2.256 -0.861 C9 Z30 9 Z30 C10 C10 C 0 1 N N N 109.282 135.497 95.993 -4.438 0.405 -0.474 C10 Z30 10 Z30 C11 C11 C 0 1 N N N 106.103 135.934 98.057 -0.620 0.524 0.046 C11 Z30 11 Z30 C12 C12 C 0 1 Y N N 105.432 137.064 98.813 0.394 -0.584 -0.008 C12 Z30 12 Z30 C13 C13 C 0 1 Y N N 104.273 137.104 99.603 1.797 -0.510 -0.028 C13 Z30 13 Z30 C14 C14 C 0 1 N N N 103.320 135.994 99.934 2.616 0.719 0.005 C14 Z30 14 Z30 N15 N15 N 0 1 N N N 102.241 136.244 100.729 3.961 0.633 -0.019 N15 Z30 15 Z30 N16 N16 N 0 1 N N N 101.599 135.162 101.352 4.719 1.769 0.012 N16 Z30 16 Z30 O17 O17 O 0 1 N N N 103.510 134.751 99.461 2.078 1.807 0.055 O17 Z30 17 Z30 HN2 HN2 H 0 1 N N N 105.248 140.096 99.756 1.333 -3.545 -0.134 HN2 Z30 18 Z30 H4 H4 H 0 1 N N N 106.878 139.546 97.361 -1.596 -2.756 -1.050 H4 Z30 19 Z30 H4A H4A H 0 1 N N N 107.854 139.232 98.855 -1.381 -3.294 0.636 H4A Z30 20 Z30 H5 H5 H 0 1 N N N 108.439 138.080 96.506 -3.292 -1.638 0.279 H5 Z30 21 Z30 H5A H5A H 0 1 N N N 108.647 137.210 98.084 -2.089 -1.142 1.493 H5A Z30 22 Z30 H6 H6 H 0 1 N N N 106.353 136.901 96.068 -1.977 -0.278 -1.427 H6 Z30 23 Z30 H8 H8 H 0 1 N N N 107.745 134.478 94.053 -2.119 1.705 1.720 H8 Z30 24 Z30 H8A H8A H 0 1 N N N 106.158 135.118 94.601 -3.868 2.030 1.639 H8A Z30 25 Z30 H8B H8B H 0 1 N N N 107.476 136.251 94.148 -3.283 0.387 1.995 H8B Z30 26 Z30 H9 H9 H 0 1 N N N 108.031 133.113 96.043 -2.798 2.028 -1.926 H9 Z30 27 Z30 H9A H9A H 0 1 N N N 107.812 133.809 97.684 -3.584 2.988 -0.651 H9A Z30 28 Z30 H9B H9B H 0 1 N N N 106.401 133.637 96.585 -1.836 2.664 -0.570 H9B Z30 29 Z30 H10 H10 H 0 1 N N N 109.744 134.659 95.451 -4.633 -0.506 0.091 H10 Z30 30 Z30 H10A H10A H 0 0 N N N 109.494 136.438 95.464 -5.217 1.137 -0.264 H10A Z30 31 Z30 H10B H10B H 0 0 N N N 109.696 135.548 97.011 -4.431 0.177 -1.540 H10B Z30 32 Z30 H11 H11 H 0 1 N N N 105.324 135.271 97.652 -0.334 1.318 -0.644 H11 Z30 33 Z30 H11A H11A H 0 0 N N N 106.750 135.381 98.754 -0.677 0.921 1.060 H11A Z30 34 Z30 HN15 HN15 H 0 0 N N N 101.914 137.179 100.866 4.391 -0.236 -0.059 HN15 Z30 35 Z30 HN16 HN16 H 0 0 N N N 100.832 135.498 101.898 4.494 2.332 0.818 HN16 Z30 36 Z30 HN1A HN1A H 0 0 N N N 101.260 134.530 100.655 5.703 1.548 -0.012 HN1A Z30 37 # 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 Z30 N1 N2 SING Y N 1 Z30 N1 C13 DOUB Y N 2 Z30 N2 C3 SING Y N 3 Z30 C3 C4 SING N N 4 Z30 C3 C12 DOUB Y N 5 Z30 C4 C5 SING N N 6 Z30 C5 C6 SING N N 7 Z30 C6 C7 SING N N 8 Z30 C6 C11 SING N N 9 Z30 C7 C8 SING N N 10 Z30 C7 C9 SING N N 11 Z30 C7 C10 SING N N 12 Z30 C11 C12 SING N N 13 Z30 C12 C13 SING Y N 14 Z30 C13 C14 SING N N 15 Z30 C14 N15 SING N N 16 Z30 C14 O17 DOUB N N 17 Z30 N15 N16 SING N N 18 Z30 N2 HN2 SING N N 19 Z30 C4 H4 SING N N 20 Z30 C4 H4A SING N N 21 Z30 C5 H5 SING N N 22 Z30 C5 H5A SING N N 23 Z30 C6 H6 SING N N 24 Z30 C8 H8 SING N N 25 Z30 C8 H8A SING N N 26 Z30 C8 H8B SING N N 27 Z30 C9 H9 SING N N 28 Z30 C9 H9A SING N N 29 Z30 C9 H9B SING N N 30 Z30 C10 H10 SING N N 31 Z30 C10 H10A SING N N 32 Z30 C10 H10B SING N N 33 Z30 C11 H11 SING N N 34 Z30 C11 H11A SING N N 35 Z30 N15 HN15 SING N N 36 Z30 N16 HN16 SING N N 37 Z30 N16 HN1A SING N N 38 # 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 Z30 SMILES ACDLabs 12.01 "O=C(c1nnc2c1CC(CC2)C(C)(C)C)NN" Z30 SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1" Z30 SMILES CACTVS 3.370 "CC(C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1" Z30 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)[C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1" Z30 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1" Z30 InChI InChI 1.03 "InChI=1S/C12H20N4O/c1-12(2,3)7-4-5-9-8(6-7)10(16-15-9)11(17)14-13/h7H,4-6,13H2,1-3H3,(H,14,17)(H,15,16)/t7-/m1/s1" Z30 InChIKey InChI 1.03 WPAHESSOUBKEIY-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 Z30 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide" Z30 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5R)-5-tert-butyl-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 Z30 "Create component" 2011-03-25 RCSB Z30 "Modify aromatic_flag" 2011-06-04 RCSB Z30 "Modify descriptor" 2011-06-04 RCSB #