data_JNZ # _chem_comp.id JNZ _chem_comp.name 1H-indazol-3-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 2010-07-21 _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 133.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNZ _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 3NUS _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 JNZ C8 C8 C 0 1 Y N N -41.647 16.755 12.744 -2.095 1.248 0.000 C8 JNZ 1 JNZ C7 C7 C 0 1 Y N N -42.654 15.982 12.207 -2.585 -0.052 0.000 C7 JNZ 2 JNZ C9 C9 C 0 1 Y N N -40.394 16.247 13.012 -0.750 1.484 0.000 C9 JNZ 3 JNZ C6 C6 C 0 1 Y N N -42.482 14.648 11.904 -1.734 -1.121 -0.000 C6 JNZ 4 JNZ C10 C10 C 0 1 Y N N -40.196 14.909 12.717 0.141 0.407 0.000 C10 JNZ 5 JNZ C5 C5 C 0 1 Y N N -41.227 14.164 12.184 -0.357 -0.910 -0.000 C5 JNZ 6 JNZ C2 C2 C 0 1 Y N N -39.100 14.016 12.829 1.601 0.294 -0.000 C2 JNZ 7 JNZ N3 N3 N 0 1 Y N N -39.430 12.799 12.395 1.899 -0.978 -0.000 N3 JNZ 8 JNZ N4 N4 N 0 1 Y N N -40.710 12.916 12.015 0.730 -1.745 0.000 N4 JNZ 9 JNZ N1 N1 N 0 1 N N N -37.898 14.401 13.314 2.510 1.355 0.000 N1 JNZ 10 JNZ H8 H8 H 0 1 N N N -41.846 17.794 12.962 -2.783 2.079 -0.004 H8 JNZ 11 JNZ H7 H7 H 0 1 N N N -43.614 16.439 12.016 -3.652 -0.220 0.000 H7 JNZ 12 JNZ H9 H9 H 0 1 N N N -39.609 16.860 13.430 -0.376 2.497 -0.000 H9 JNZ 13 JNZ H6 H6 H 0 1 N N N -43.266 14.036 11.483 -2.128 -2.126 0.000 H6 JNZ 14 JNZ HN4 HN4 H 0 1 N N N -41.238 12.154 11.641 0.694 -2.715 0.000 HN4 JNZ 15 JNZ HN1 HN1 H 0 1 N N N -37.269 13.624 13.303 2.188 2.270 0.000 HN1 JNZ 16 JNZ HN1A HN1A H 0 0 N N N -37.529 15.136 12.745 3.464 1.176 0.000 HN1A JNZ 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 JNZ C8 C7 DOUB Y N 1 JNZ C8 C9 SING Y N 2 JNZ C7 C6 SING Y N 3 JNZ C9 C10 DOUB Y N 4 JNZ C6 C5 DOUB Y N 5 JNZ C10 C5 SING Y N 6 JNZ C10 C2 SING Y N 7 JNZ C5 N4 SING Y N 8 JNZ C2 N3 DOUB Y N 9 JNZ C2 N1 SING N N 10 JNZ N3 N4 SING Y N 11 JNZ C8 H8 SING N N 12 JNZ C7 H7 SING N N 13 JNZ C9 H9 SING N N 14 JNZ C6 H6 SING N N 15 JNZ N4 HN4 SING N N 16 JNZ N1 HN1 SING N N 17 JNZ N1 HN1A 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 JNZ SMILES ACDLabs 12.01 "n2c(c1ccccc1n2)N" JNZ SMILES_CANONICAL CACTVS 3.370 "Nc1n[nH]c2ccccc12" JNZ SMILES CACTVS 3.370 "Nc1n[nH]c2ccccc12" JNZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(n[nH]2)N" JNZ SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)c(n[nH]2)N" JNZ InChI InChI 1.03 "InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)" JNZ InChIKey InChI 1.03 YDTDKKULPWTHRV-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 JNZ "SYSTEMATIC NAME" ACDLabs 12.01 1H-indazol-3-amine JNZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 1H-indazol-3-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 JNZ "Create component" 2010-07-21 RCSB JNZ "Modify aromatic_flag" 2011-06-04 RCSB JNZ "Modify descriptor" 2011-06-04 RCSB #