data_8V8 # _chem_comp.id 8V8 _chem_comp.name "4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-10 _chem_comp.pdbx_modified_date 2017-12-01 _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 238.263 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8V8 _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 5NEA _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 8V8 C2 C1 C 0 1 Y N N -3.313 3.333 14.861 0.235 1.325 -0.029 C2 8V8 1 8V8 C6 C2 C 0 1 Y N N -5.489 4.311 14.628 0.372 -1.085 -0.053 C6 8V8 2 8V8 C5 C3 C 0 1 Y N N -6.047 3.255 15.326 -1.006 -1.156 -0.064 C5 8V8 3 8V8 C3 C4 C 0 1 Y N N -3.862 2.265 15.554 -1.142 1.240 -0.052 C3 8V8 4 8V8 C1 C5 C 0 1 Y N N -4.120 4.361 14.376 1.003 0.160 -0.029 C1 8V8 5 8V8 C11 C6 C 0 1 Y N N -3.547 5.501 13.658 2.479 0.243 -0.005 C11 8V8 6 8V8 C12 C7 C 0 1 Y N N -4.027 6.448 12.829 3.224 1.378 0.025 C12 8V8 7 8V8 N13 N1 N 0 1 Y N N -3.039 7.339 12.483 4.515 1.012 0.045 N13 8V8 8 8V8 C14 C8 C 0 1 Y N N -1.999 6.879 13.095 4.585 -0.290 0.029 C14 8V8 9 8V8 O15 O1 O 0 1 Y N N -2.174 5.650 13.680 3.344 -0.794 -0.002 O15 8V8 10 8V8 C16 C9 C 0 1 N N N -0.635 7.454 13.142 5.857 -1.097 0.043 C16 8V8 11 8V8 C4 C10 C 0 1 Y N N -5.231 2.233 15.787 -1.762 0.003 -0.069 C4 8V8 12 8V8 S7 S1 S 0 1 N N N -5.943 0.909 16.720 -3.521 -0.097 -0.085 S7 8V8 13 8V8 O8 O2 O 0 1 N N N -5.423 1.026 18.052 -3.987 1.129 -0.632 O8 8V8 14 8V8 O9 O3 O 0 1 N N N -7.369 0.995 16.536 -3.846 -1.367 -0.633 O9 8V8 15 8V8 N10 N2 N 0 1 N N N -5.437 -0.481 16.089 -4.024 -0.126 1.493 N10 8V8 16 8V8 H1 H1 H 0 1 N N N -2.246 3.369 14.695 0.717 2.291 -0.016 H1 8V8 17 8V8 H2 H2 H 0 1 N N N -6.125 5.109 14.273 0.960 -1.990 -0.049 H2 8V8 18 8V8 H3 H3 H 0 1 N N N -7.111 3.227 15.511 -1.496 -2.119 -0.068 H3 8V8 19 8V8 H4 H4 H 0 1 N N N -3.230 1.464 15.910 -1.737 2.141 -0.057 H4 8V8 20 8V8 H6 H6 H 0 1 N N N -5.049 6.500 12.483 2.848 2.390 0.030 H6 8V8 21 8V8 H11 H11 H 0 1 N N N -0.608 8.383 12.554 6.144 -1.306 1.073 H11 8V8 22 8V8 H12 H12 H 0 1 N N N -0.365 7.672 14.186 5.698 -2.036 -0.487 H12 8V8 23 8V8 H13 H13 H 0 1 N N N 0.081 6.733 12.721 6.651 -0.534 -0.448 H13 8V8 24 8V8 H14 H14 H 0 1 N N N -5.829 -1.244 16.603 -4.887 0.246 1.734 H14 8V8 25 8V8 H15 H15 H 0 1 N N N -5.728 -0.539 15.134 -3.455 -0.514 2.176 H15 8V8 26 # 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 8V8 N13 C12 SING Y N 1 8V8 N13 C14 DOUB Y N 2 8V8 C12 C11 DOUB Y N 3 8V8 C14 C16 SING N N 4 8V8 C14 O15 SING Y N 5 8V8 C11 O15 SING Y N 6 8V8 C11 C1 SING N N 7 8V8 C1 C6 DOUB Y N 8 8V8 C1 C2 SING Y N 9 8V8 C6 C5 SING Y N 10 8V8 C2 C3 DOUB Y N 11 8V8 C5 C4 DOUB Y N 12 8V8 C3 C4 SING Y N 13 8V8 C4 S7 SING N N 14 8V8 N10 S7 SING N N 15 8V8 O9 S7 DOUB N N 16 8V8 S7 O8 DOUB N N 17 8V8 C2 H1 SING N N 18 8V8 C6 H2 SING N N 19 8V8 C5 H3 SING N N 20 8V8 C3 H4 SING N N 21 8V8 C12 H6 SING N N 22 8V8 C16 H11 SING N N 23 8V8 C16 H12 SING N N 24 8V8 C16 H13 SING N N 25 8V8 N10 H14 SING N N 26 8V8 N10 H15 SING N N 27 # 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 8V8 InChI InChI 1.03 "InChI=1S/C10H10N2O3S/c1-7-12-6-10(15-7)8-2-4-9(5-3-8)16(11,13)14/h2-6H,1H3,(H2,11,13,14)" 8V8 InChIKey InChI 1.03 FETRXICILYMBJH-UHFFFAOYSA-N 8V8 SMILES_CANONICAL CACTVS 3.385 "Cc1oc(cn1)c2ccc(cc2)[S](N)(=O)=O" 8V8 SMILES CACTVS 3.385 "Cc1oc(cn1)c2ccc(cc2)[S](N)(=O)=O" 8V8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(o1)c2ccc(cc2)S(=O)(=O)N" 8V8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncc(o1)c2ccc(cc2)S(=O)(=O)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 8V8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(2-methyl-1,3-oxazol-5-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8V8 "Create component" 2017-03-10 EBI 8V8 "Initial release" 2017-12-06 RCSB #