data_8SS # _chem_comp.id 8SS _chem_comp.name "4-(4-bromophenyl)-1H-pyrazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Br N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 238.084 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8SS _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 5PO6 _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 8SS N1 N1 N 0 1 Y N N -9.483 9.558 3.529 -4.643 1.044 0.317 N1 8SS 1 8SS N3 N2 N 0 1 N N N -7.019 9.312 1.027 -3.144 -2.043 -0.640 N3 8SS 2 8SS C4 C1 C 0 1 Y N N -7.989 12.836 -1.223 1.003 1.112 -0.614 C4 8SS 3 8SS C5 C2 C 0 1 Y N N -7.966 11.826 -0.289 -0.375 1.190 -0.596 C5 8SS 4 8SS C6 C3 C 0 1 Y N N -8.926 11.791 0.718 -1.116 0.214 0.066 C6 8SS 5 8SS C7 C4 C 0 1 Y N N -8.914 10.722 1.742 -2.598 0.292 0.089 C7 8SS 6 8SS C8 C5 C 0 1 Y N N -9.801 10.633 2.820 -3.343 1.383 0.428 C8 8SS 7 8SS C1 C6 C 0 1 Y N N -9.897 12.791 0.758 -0.462 -0.837 0.706 C1 8SS 8 8SS C2 C7 C 0 1 Y N N -9.914 13.794 -0.187 0.916 -0.905 0.682 C2 8SS 9 8SS C3 C8 C 0 1 Y N N -8.958 13.815 -1.181 1.648 0.067 0.023 C3 8SS 10 8SS N2 N3 N 0 1 Y N N -8.419 8.945 2.943 -4.716 -0.292 -0.096 N2 8SS 11 8SS C9 C9 C 0 1 Y N N -8.054 9.639 1.852 -3.496 -0.751 -0.237 C9 8SS 12 8SS BR1 BR1 BR 0 0 N N N -8.937 15.172 -2.510 3.536 -0.034 -0.007 BR1 8SS 13 8SS H1 H1 H 0 1 N N N -9.949 9.249 4.358 -5.399 1.625 0.496 H1 8SS 14 8SS H2 H2 H 0 1 N N N -6.577 8.479 1.360 -2.209 -2.289 -0.716 H2 8SS 15 8SS H3 H3 H 0 1 N N N -7.366 9.158 0.102 -3.835 -2.692 -0.843 H3 8SS 16 8SS H4 H4 H 0 1 N N N -7.238 12.862 -1.999 1.578 1.866 -1.131 H4 8SS 17 8SS H5 H5 H 0 1 N N N -7.204 11.062 -0.337 -0.877 2.007 -1.093 H5 8SS 18 8SS H6 H6 H 0 1 N N N -10.605 11.320 3.037 -2.960 2.347 0.731 H6 8SS 19 8SS H7 H7 H 0 1 N N N -10.644 12.779 1.538 -1.033 -1.596 1.221 H7 8SS 20 8SS H8 H8 H 0 1 N N N -10.673 14.561 -0.149 1.424 -1.719 1.178 H8 8SS 21 # 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 8SS BR1 C3 SING N N 1 8SS C4 C3 DOUB Y N 2 8SS C4 C5 SING Y N 3 8SS C3 C2 SING Y N 4 8SS C5 C6 DOUB Y N 5 8SS C2 C1 DOUB Y N 6 8SS C6 C1 SING Y N 7 8SS C6 C7 SING N N 8 8SS N3 C9 SING N N 9 8SS C7 C9 SING Y N 10 8SS C7 C8 DOUB Y N 11 8SS C9 N2 DOUB Y N 12 8SS C8 N1 SING Y N 13 8SS N2 N1 SING Y N 14 8SS N1 H1 SING N N 15 8SS N3 H2 SING N N 16 8SS N3 H3 SING N N 17 8SS C4 H4 SING N N 18 8SS C5 H5 SING N N 19 8SS C8 H6 SING N N 20 8SS C1 H7 SING N N 21 8SS C2 H8 SING N N 22 # 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 8SS SMILES ACDLabs 12.01 "n2cc(c1ccc(cc1)Br)c(N)n2" 8SS InChI InChI 1.03 "InChI=1S/C9H8BrN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)" 8SS InChIKey InChI 1.03 ABKUXQSVMWMABM-UHFFFAOYSA-N 8SS SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]cc1c2ccc(Br)cc2" 8SS SMILES CACTVS 3.385 "Nc1n[nH]cc1c2ccc(Br)cc2" 8SS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c[nH]nc2N)Br" 8SS SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2c[nH]nc2N)Br" # 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 8SS "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-bromophenyl)-1H-pyrazol-3-amine" 8SS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(4-bromophenyl)-1~{H}-pyrazol-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 8SS "Create component" 2017-03-03 RCSB 8SS "Initial release" 2017-03-15 RCSB #