data_6SD # _chem_comp.id 6SD _chem_comp.name "3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-14 _chem_comp.pdbx_modified_date 2017-08-04 _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 189.214 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6SD _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 5KGK _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 6SD C1 C1 C 0 1 N N N 23.235 39.234 -2.149 4.819 1.089 -0.001 C1 6SD 1 6SD C2 C2 C 0 1 Y N N 23.048 37.780 -0.233 2.825 -0.205 -0.002 C2 6SD 2 6SD C3 C3 C 0 1 Y N N 23.221 37.728 1.141 2.145 -1.416 -0.001 C3 6SD 3 6SD C7 C4 C 0 1 Y N N 22.641 36.643 -0.927 2.119 0.990 -0.002 C7 6SD 4 6SD C8 C5 C 0 1 Y N N 22.525 34.102 1.858 -1.429 -0.250 0.004 C8 6SD 5 6SD C9 C6 C 0 1 Y N N 23.093 33.690 3.045 -2.267 0.881 0.004 C9 6SD 6 6SD C10 C7 C 0 1 Y N N 22.689 32.386 3.236 -3.555 0.444 -0.000 C10 6SD 7 6SD N3 N1 N 0 1 N N N 22.994 31.536 4.225 -4.694 1.244 -0.002 N3 6SD 8 6SD N1 N2 N 0 1 Y N N 21.892 31.979 2.232 -3.530 -0.915 -0.003 N1 6SD 9 6SD N2 N3 N 0 1 Y N N 21.812 33.055 1.397 -2.190 -1.324 -0.001 N2 6SD 10 6SD C5 C8 C 0 1 Y N N 22.641 35.384 1.134 0.055 -0.235 0.002 C5 6SD 11 6SD C4 C9 C 0 1 Y N N 23.029 36.535 1.812 0.765 -1.433 0.002 C4 6SD 12 6SD C6 C10 C 0 1 Y N N 22.439 35.456 -0.243 0.740 0.979 0.000 C6 6SD 13 6SD O O1 O 0 1 N N N 23.353 39.022 -0.742 4.183 -0.191 0.001 O 6SD 14 6SD H1 H1 H 0 1 N N N 23.513 40.271 -2.389 4.522 1.640 -0.893 H1 6SD 15 6SD H2 H2 H 0 1 N N N 23.904 38.542 -2.681 4.517 1.645 0.887 H2 6SD 16 6SD H3 H3 H 0 1 N N N 22.196 39.052 -2.461 5.901 0.958 0.002 H3 6SD 17 6SD H4 H4 H 0 1 N N N 23.505 38.616 1.686 2.696 -2.344 -0.001 H4 6SD 18 6SD H5 H5 H 0 1 N N N 22.484 36.687 -1.995 2.651 1.930 -0.003 H5 6SD 19 6SD H6 H6 H 0 1 N N N 23.728 34.273 3.696 -1.945 1.911 0.007 H6 6SD 20 6SD H7 H7 H 0 1 N N N 23.591 31.992 4.885 -4.607 2.210 0.001 H7 6SD 21 6SD H8 H8 H 0 1 N N N 22.155 31.242 4.682 -5.573 0.836 -0.005 H8 6SD 22 6SD H9 H9 H 0 1 N N N 21.455 31.086 2.122 -4.304 -1.499 -0.006 H9 6SD 23 6SD H10 H10 H 0 1 N N N 23.183 36.496 2.880 0.237 -2.375 0.003 H10 6SD 24 6SD H11 H11 H 0 1 N N N 22.121 34.576 -0.783 0.192 1.909 0.001 H11 6SD 25 # 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 6SD C1 O SING N N 1 6SD C7 C6 DOUB Y N 2 6SD C7 C2 SING Y N 3 6SD O C2 SING N N 4 6SD C6 C5 SING Y N 5 6SD C2 C3 DOUB Y N 6 6SD C5 C4 DOUB Y N 7 6SD C5 C8 SING N N 8 6SD C3 C4 SING Y N 9 6SD N2 C8 DOUB Y N 10 6SD N2 N1 SING Y N 11 6SD C8 C9 SING Y N 12 6SD N1 C10 SING Y N 13 6SD C9 C10 DOUB Y N 14 6SD C10 N3 SING N N 15 6SD C1 H1 SING N N 16 6SD C1 H2 SING N N 17 6SD C1 H3 SING N N 18 6SD C3 H4 SING N N 19 6SD C7 H5 SING N N 20 6SD C9 H6 SING N N 21 6SD N3 H7 SING N N 22 6SD N3 H8 SING N N 23 6SD N1 H9 SING N N 24 6SD C4 H10 SING N N 25 6SD C6 H11 SING N N 26 # 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 6SD InChI InChI 1.03 "InChI=1S/C10H11N3O/c1-14-8-4-2-7(3-5-8)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)" 6SD InChIKey InChI 1.03 UPAGEJODHNVJNM-UHFFFAOYSA-N 6SD SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)c2cc(N)[nH]n2" 6SD SMILES CACTVS 3.385 "COc1ccc(cc1)c2cc(N)[nH]n2" 6SD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)c2cc([nH]n2)N" 6SD SMILES "OpenEye OEToolkits" 2.0.5 "COc1ccc(cc1)c2cc([nH]n2)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 6SD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-(4-methoxyphenyl)-1~{H}-pyrazol-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 6SD "Create component" 2016-06-14 RCSB 6SD "Initial release" 2017-08-09 RCSB #