data_X03 # _chem_comp.id X03 _chem_comp.name "(5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-02-17 _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 250.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X03 _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 3QQL _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 X03 N1 N1 N 0 1 Y N N 51.236 -66.388 -102.039 2.680 -1.653 -0.094 N1 X03 1 X03 N2 N2 N 0 1 Y N N 52.300 -67.162 -101.493 1.750 -2.545 -0.117 N2 X03 2 X03 C3 C3 C 0 1 Y N N 53.059 -66.338 -100.695 0.545 -1.955 -0.062 C3 X03 3 X03 C4 C4 C 0 1 Y N N 52.510 -65.073 -100.707 0.754 -0.617 -0.003 C4 X03 4 X03 C5 C5 C 0 1 Y N N 51.322 -65.127 -101.586 2.149 -0.444 -0.024 C5 X03 5 X03 C6 C6 C 0 1 N N N 50.405 -64.010 -101.908 2.879 0.839 0.024 C6 X03 6 X03 N7 N7 N 0 1 N N N 49.372 -64.214 -102.751 4.226 0.849 -0.003 N7 X03 7 X03 N8 N8 N 0 1 N N N 48.463 -63.158 -103.093 4.902 2.036 0.041 N8 X03 8 X03 O9 O9 O 0 1 N N N 50.585 -62.887 -101.406 2.264 1.886 0.089 O9 X03 9 X03 C10 C10 C 0 1 N N N 54.337 -66.692 -99.884 -0.821 -2.593 -0.058 C10 X03 10 X03 C11 C11 C 0 1 N N N 54.992 -65.464 -99.090 -1.837 -1.554 0.433 C11 X03 11 X03 C12 C12 C 0 1 N N R 53.952 -64.317 -98.614 -1.656 -0.248 -0.345 C12 X03 12 X03 C13 C13 C 0 1 N N N 53.115 -63.893 -99.915 -0.336 0.416 0.067 C13 X03 13 X03 C14 C14 C 0 1 N N N 54.586 -63.001 -97.826 -2.820 0.695 -0.036 C14 X03 14 X03 C15 C15 C 0 1 N N N 54.024 -62.941 -96.309 -4.136 0.034 -0.449 C15 X03 15 X03 C16 C16 C 0 1 N N N 54.412 -64.220 -95.669 -5.300 0.977 -0.139 C16 X03 16 X03 C17 C17 C 0 1 N N N 54.223 -61.670 -98.591 -2.848 0.996 1.464 C17 X03 17 X03 C18 C18 C 0 1 N N N 56.145 -63.056 -97.741 -2.639 2.000 -0.815 C18 X03 18 X03 HN2 HN2 H 0 1 N N N 52.466 -68.134 -101.660 1.900 -3.502 -0.168 HN2 X03 19 X03 HN7 HN7 H 0 1 N N N 49.237 -65.122 -103.147 4.716 0.014 -0.055 HN7 X03 20 X03 HN8 HN8 H 0 1 N N N 47.771 -63.505 -103.726 5.899 1.885 0.013 HN8 X03 21 X03 HN8A HN8A H 0 0 N N N 48.017 -62.821 -102.264 4.607 2.648 -0.705 HN8A X03 22 X03 H10 H10 H 0 1 N N N 54.063 -67.460 -99.146 -1.080 -2.911 -1.068 H10 X03 23 X03 H10A H10A H 0 0 N N N 55.088 -67.072 -100.592 -0.823 -3.454 0.610 H10A X03 24 X03 H11 H11 H 0 1 N N N 55.475 -65.870 -98.189 -2.847 -1.932 0.278 H11 X03 25 X03 H11A H11A H 0 0 N N N 55.727 -64.990 -99.757 -1.680 -1.367 1.496 H11A X03 26 X03 H12 H12 H 0 1 N N N 53.323 -64.754 -97.825 -1.636 -0.463 -1.414 H12 X03 27 X03 H13 H13 H 0 1 N N N 53.794 -63.350 -100.589 -0.418 0.795 1.086 H13 X03 28 X03 H13A H13A H 0 0 N N N 52.286 -63.250 -99.585 -0.108 1.237 -0.614 H13A X03 29 X03 H15 H15 H 0 1 N N N 54.464 -62.090 -95.768 -4.116 -0.181 -1.517 H15 X03 30 X03 H15A H15A H 0 0 N N N 52.930 -62.825 -96.307 -4.265 -0.896 0.106 H15A X03 31 X03 H16 H16 H 0 1 N N N 54.053 -64.234 -94.629 -5.172 1.907 -0.694 H16 X03 32 X03 H16A H16A H 0 0 N N N 53.963 -65.058 -96.223 -6.238 0.506 -0.433 H16A X03 33 X03 H16B H16B H 0 0 N N N 55.508 -64.318 -95.680 -5.321 1.191 0.929 H16B X03 34 X03 H17 H17 H 0 1 N N N 54.651 -60.810 -98.055 -1.911 1.467 1.757 H17 X03 35 X03 H17A H17A H 0 0 N N N 54.635 -61.709 -99.610 -3.678 1.668 1.684 H17A X03 36 X03 H17B H17B H 0 0 N N N 53.129 -61.563 -98.642 -2.977 0.067 2.018 H17B X03 37 X03 H18 H18 H 0 1 N N N 56.516 -62.165 -97.212 -2.619 1.786 -1.883 H18 X03 38 X03 H18A H18A H 0 0 N N N 56.451 -63.960 -97.195 -3.469 2.672 -0.594 H18A X03 39 X03 H18B H18B H 0 0 N N N 56.567 -63.081 -98.757 -1.702 2.472 -0.521 H18B X03 40 # 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 X03 N1 N2 SING Y N 1 X03 N1 C5 DOUB Y N 2 X03 N2 C3 SING Y N 3 X03 C3 C4 DOUB Y N 4 X03 C3 C10 SING N N 5 X03 C4 C5 SING Y N 6 X03 C4 C13 SING N N 7 X03 C5 C6 SING N N 8 X03 C6 N7 SING N N 9 X03 C6 O9 DOUB N N 10 X03 N7 N8 SING N N 11 X03 C10 C11 SING N N 12 X03 C11 C12 SING N N 13 X03 C12 C13 SING N N 14 X03 C12 C14 SING N N 15 X03 C14 C15 SING N N 16 X03 C14 C17 SING N N 17 X03 C14 C18 SING N N 18 X03 C15 C16 SING N N 19 X03 N2 HN2 SING N N 20 X03 N7 HN7 SING N N 21 X03 N8 HN8 SING N N 22 X03 N8 HN8A SING N N 23 X03 C10 H10 SING N N 24 X03 C10 H10A SING N N 25 X03 C11 H11 SING N N 26 X03 C11 H11A SING N N 27 X03 C12 H12 SING N N 28 X03 C13 H13 SING N N 29 X03 C13 H13A SING N N 30 X03 C15 H15 SING N N 31 X03 C15 H15A SING N N 32 X03 C16 H16 SING N N 33 X03 C16 H16A SING N N 34 X03 C16 H16B SING N N 35 X03 C17 H17 SING N N 36 X03 C17 H17A SING N N 37 X03 C17 H17B SING N N 38 X03 C18 H18 SING N N 39 X03 C18 H18A SING N N 40 X03 C18 H18B SING N N 41 # 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 X03 SMILES ACDLabs 12.01 "O=C(c1nnc2c1CC(CC2)C(C)(C)CC)NN" X03 SMILES_CANONICAL CACTVS 3.370 "CCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1" X03 SMILES CACTVS 3.370 "CCC(C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1" X03 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(C)(C)[C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1" X03 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1" X03 InChI InChI 1.03 "InChI=1S/C13H22N4O/c1-4-13(2,3)8-5-6-10-9(7-8)11(17-16-10)12(18)15-14/h8H,4-7,14H2,1-3H3,(H,15,18)(H,16,17)/t8-/m1/s1" X03 InChIKey InChI 1.03 YAHBQFQHOVVECT-MRVPVSSYSA-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 X03 "SYSTEMATIC NAME" ACDLabs 12.01 "(5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide" X03 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5R)-5-(2-methylbutan-2-yl)-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 X03 "Create component" 2011-02-17 RCSB X03 "Modify aromatic_flag" 2011-06-04 RCSB X03 "Modify descriptor" 2011-06-04 RCSB #