data_70S # _chem_comp.id 70S _chem_comp.name 2H-indazol-5-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-09 _chem_comp.pdbx_modified_date 2017-02-10 _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 133.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70S _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 5SW8 _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 70S N16 N1 N 0 1 N N N 62.474 84.187 85.243 -3.160 0.637 0.003 N16 70S 1 70S C2 C1 C 0 1 Y N N 62.808 83.046 84.594 -1.832 0.198 -0.002 C2 70S 2 70S C3 C2 C 0 1 Y N N 63.279 83.109 83.276 -0.827 1.118 -0.002 C3 70S 3 70S C4 C3 C 0 1 Y N N 63.620 81.928 82.615 0.516 0.681 -0.001 C4 70S 4 70S C14 C4 C 0 1 Y N N 64.114 81.747 81.293 1.745 1.314 -0.000 C14 70S 5 70S N13 N2 N 0 1 Y N N 64.287 80.420 81.117 2.695 0.367 0.001 N13 70S 6 70S N12 N3 N 0 1 Y N N 63.905 79.785 82.330 2.105 -0.902 0.001 N12 70S 7 70S C5 C5 C 0 1 Y N N 63.495 80.703 83.249 0.791 -0.764 0.000 C5 70S 8 70S C6 C6 C 0 1 Y N N 63.024 80.633 84.566 -0.299 -1.661 -0.001 C6 70S 9 70S C1 C7 C 0 1 Y N N 62.680 81.809 85.241 -1.566 -1.179 -0.001 C1 70S 10 70S H1 H1 H 0 1 N N N 62.159 83.966 86.166 -3.884 -0.008 0.006 H1 70S 11 70S H2 H2 H 0 1 N N N 63.273 84.785 85.298 -3.357 1.587 0.006 H2 70S 12 70S H3 H3 H 0 1 N N N 63.377 84.062 82.777 -1.056 2.174 -0.003 H3 70S 13 70S H4 H4 H 0 1 N N N 64.313 82.523 80.569 1.910 2.381 -0.001 H4 70S 14 70S H5 H5 H 0 1 N N N 64.621 79.969 80.289 3.650 0.537 0.001 H5 70S 15 70S H6 H6 H 0 1 N N N 62.927 79.676 85.058 -0.125 -2.727 -0.000 H6 70S 16 70S H7 H7 H 0 1 N N N 62.317 81.764 86.257 -2.393 -1.874 0.003 H7 70S 17 # 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 70S N13 C14 SING Y N 1 70S N13 N12 SING Y N 2 70S C14 C4 DOUB Y N 3 70S N12 C5 DOUB Y N 4 70S C4 C5 SING Y N 5 70S C4 C3 SING Y N 6 70S C5 C6 SING Y N 7 70S C3 C2 DOUB Y N 8 70S C6 C1 DOUB Y N 9 70S C2 C1 SING Y N 10 70S C2 N16 SING N N 11 70S N16 H1 SING N N 12 70S N16 H2 SING N N 13 70S C3 H3 SING N N 14 70S C14 H4 SING N N 15 70S N13 H5 SING N N 16 70S C6 H6 SING N N 17 70S C1 H7 SING N N 18 # 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 70S SMILES ACDLabs 12.01 "Nc1ccc2c(c1)cnn2" 70S InChI InChI 1.03 "InChI=1S/C7H7N3/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,8H2,(H,9,10)" 70S InChIKey InChI 1.03 XBTOSRUBOXQWBO-UHFFFAOYSA-N 70S SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2n[nH]cc2c1" 70S SMILES CACTVS 3.385 "Nc1ccc2n[nH]cc2c1" 70S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1N)c[nH]n2" 70S SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(cc1N)c[nH]n2" # 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 70S "SYSTEMATIC NAME" ACDLabs 12.01 2H-indazol-5-amine 70S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2~{H}-indazol-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70S "Create component" 2016-08-09 RCSB 70S "Initial release" 2017-02-15 RCSB #