data_J58 # _chem_comp.id J58 _chem_comp.name "3-bromanyl-2~{H}-indazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H6 Br N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-25 _chem_comp.pdbx_modified_date 2020-02-07 _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 212.047 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J58 _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 6QJU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 J58 C10 C1 C 0 1 Y N N -0.438 2.635 1.753 2.721 1.352 0.000 C10 J58 1 J58 C02 C2 C 0 1 Y N N -1.266 0.479 -0.958 -0.806 0.584 0.000 C02 J58 2 J58 C05 C3 C 0 1 Y N N -0.873 2.064 0.540 1.313 1.445 0.000 C05 J58 3 J58 C06 C4 C 0 1 Y N N -0.752 0.716 0.341 0.524 0.203 0.000 C06 J58 4 J58 C07 C5 C 0 1 Y N N -0.164 -0.127 1.317 1.203 -1.034 0.000 C07 J58 5 J58 C08 C6 C 0 1 Y N N 0.267 0.434 2.504 2.565 -1.052 -0.000 C08 J58 6 J58 C09 C7 C 0 1 Y N N 0.136 1.815 2.720 3.314 0.133 0.001 C09 J58 7 J58 N03 N1 N 0 1 Y N N -1.691 1.612 -1.470 -0.850 1.925 -0.000 N03 J58 8 J58 N04 N2 N 0 1 Y N N -1.448 2.602 -0.570 0.449 2.445 -0.000 N04 J58 9 J58 N11 N3 N 0 1 N N N 0.873 -0.422 3.509 3.233 -2.282 -0.000 N11 J58 10 J58 BR BR1 BR 0 0 N N N -1.359 -1.209 -1.854 -2.297 -0.579 -0.000 BR J58 11 J58 H1 H1 H 0 1 N N N -0.549 3.695 1.930 3.324 2.249 -0.004 H1 J58 12 J58 H2 H2 H 0 1 N N N -0.055 -1.186 1.137 0.647 -1.960 0.001 H2 J58 13 J58 H3 H3 H 0 1 N N N 0.485 2.246 3.647 4.393 0.073 -0.004 H3 J58 14 J58 H4 H4 H 0 1 N N N -2.119 1.726 -2.366 -1.662 2.455 -0.001 H4 J58 15 J58 H5 H5 H 0 1 N N N 1.130 0.127 4.304 2.725 -3.109 -0.000 H5 J58 16 J58 H6 H6 H 0 1 N N N 0.218 -1.125 3.787 4.202 -2.308 -0.000 H6 J58 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 J58 BR C02 SING N N 1 J58 N03 C02 SING Y N 2 J58 N03 N04 SING Y N 3 J58 C02 C06 DOUB Y N 4 J58 N04 C05 DOUB Y N 5 J58 C06 C05 SING Y N 6 J58 C06 C07 SING Y N 7 J58 C05 C10 SING Y N 8 J58 C07 C08 DOUB Y N 9 J58 C10 C09 DOUB Y N 10 J58 C08 C09 SING Y N 11 J58 C08 N11 SING N N 12 J58 C10 H1 SING N N 13 J58 C07 H2 SING N N 14 J58 C09 H3 SING N N 15 J58 N03 H4 SING N N 16 J58 N11 H5 SING N N 17 J58 N11 H6 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 J58 InChI InChI 1.03 "InChI=1S/C7H6BrN3/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,9H2,(H,10,11)" J58 InChIKey InChI 1.03 AOKHRTSXJINPPJ-UHFFFAOYSA-N J58 SMILES_CANONICAL CACTVS 3.385 "Nc1ccc2n[nH]c(Br)c2c1" J58 SMILES CACTVS 3.385 "Nc1ccc2n[nH]c(Br)c2c1" J58 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N)c([nH]n2)Br" J58 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N)c([nH]n2)Br" # _pdbx_chem_comp_identifier.comp_id J58 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-bromanyl-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 J58 "Create component" 2019-01-25 EBI J58 "Initial release" 2020-02-12 RCSB ##