data_8V5 # _chem_comp.id 8V5 _chem_comp.name "5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H13 N3 O5 S2" _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 343.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8V5 _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 5NEE _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 8V5 S1 S1 S 0 1 N N N -5.830 0.927 16.553 -5.591 0.132 0.053 S1 8V5 1 8V5 C1 C1 C 0 1 Y N N -4.977 2.122 15.580 -3.865 -0.222 0.043 C1 8V5 2 8V5 S2 S2 S 0 1 Y N N -5.814 3.421 14.817 -2.598 0.944 -0.313 S2 8V5 3 8V5 C3 C2 C 0 1 Y N N -4.324 4.092 14.215 -1.359 -0.283 -0.082 C3 8V5 4 8V5 C4 C3 C 0 1 Y N N -3.252 3.309 14.603 -1.952 -1.468 0.242 C4 8V5 5 8V5 C5 C4 C 0 1 Y N N -3.620 2.193 15.375 -3.325 -1.416 0.312 C5 8V5 6 8V5 C11 C5 C 0 1 Y N N -4.186 5.302 13.429 0.086 -0.067 -0.222 C11 8V5 7 8V5 C12 C6 C 0 1 Y N N -3.220 6.200 13.154 0.715 1.120 -0.548 C12 8V5 8 8V5 N13 N1 N 0 1 Y N N -3.697 7.175 12.305 2.023 0.886 -0.571 N13 8V5 9 8V5 C14 C7 C 0 1 Y N N -4.945 6.836 12.087 2.239 -0.377 -0.277 C14 8V5 10 8V5 O15 O1 O 0 1 Y N N -5.317 5.713 12.744 1.058 -0.986 -0.052 O15 8V5 11 8V5 C16 C8 C 0 1 N N N -5.904 7.504 11.139 3.558 -1.021 -0.202 C16 8V5 12 8V5 O22 O2 O 0 1 N N N -7.231 1.105 16.331 -5.772 1.271 -0.778 O22 8V5 13 8V5 O23 O3 O 0 1 N N N -5.290 1.040 17.872 -6.256 -1.104 -0.168 O23 8V5 14 8V5 N24 N2 N 0 1 N N N -5.416 -0.490 15.980 -5.985 0.607 1.589 N24 8V5 15 8V5 O25 O4 O 0 1 N N N -6.996 6.980 10.915 3.639 -2.227 -0.062 O25 8V5 16 8V5 N2 N3 N 0 1 N N N -5.513 8.625 10.532 4.678 -0.276 -0.289 N2 8V5 17 8V5 C6 C9 C 0 1 N N N -5.297 9.751 11.260 4.610 1.194 -0.307 C6 8V5 18 8V5 C7 C10 C 0 1 N N N -3.846 10.234 11.239 5.584 1.736 0.746 C7 8V5 19 8V5 O8 O5 O 0 1 N N N -2.987 9.257 10.647 6.874 1.157 0.535 O8 8V5 20 8V5 C9 C11 C 0 1 N N N -3.438 8.798 9.300 6.910 -0.264 0.688 C9 8V5 21 8V5 C10 C12 C 0 1 N N N -4.928 8.572 9.220 6.005 -0.908 -0.361 C10 8V5 22 8V5 H1 H1 H 0 1 N N N -2.229 3.533 14.338 -1.390 -2.370 0.431 H1 8V5 23 8V5 H2 H2 H 0 1 N N N -2.915 1.472 15.763 -3.925 -2.280 0.558 H2 8V5 24 8V5 H3 H3 H 0 1 N N N -2.214 6.161 13.544 0.232 2.065 -0.748 H3 8V5 25 8V5 H4 H4 H 0 1 N N N -5.876 -1.208 16.501 -5.301 0.644 2.276 H4 8V5 26 8V5 H5 H5 H 0 1 N N N -5.684 -0.552 15.019 -6.900 0.849 1.803 H5 8V5 27 8V5 H6 H6 H 0 1 N N N -5.934 10.552 10.857 4.893 1.562 -1.293 H6 8V5 28 8V5 H7 H7 H 0 1 N N N -5.579 9.548 12.304 3.596 1.517 -0.071 H7 8V5 29 8V5 H8 H8 H 0 1 N N N -3.516 10.425 12.271 5.652 2.820 0.655 H8 8V5 30 8V5 H9 H9 H 0 1 N N N -3.786 11.165 10.657 5.225 1.476 1.742 H9 8V5 31 8V5 H10 H10 H 0 1 N N N -2.927 7.853 9.063 7.932 -0.618 0.556 H10 8V5 32 8V5 H11 H11 H 0 1 N N N -3.159 9.561 8.559 6.558 -0.532 1.684 H11 8V5 33 8V5 H12 H12 H 0 1 N N N -5.380 9.352 8.590 5.916 -1.976 -0.164 H12 8V5 34 8V5 H13 H13 H 0 1 N N N -5.122 7.584 8.776 6.425 -0.752 -1.355 H13 8V5 35 # 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 8V5 C10 C9 SING N N 1 8V5 C10 N2 SING N N 2 8V5 C9 O8 SING N N 3 8V5 N2 C16 SING N N 4 8V5 N2 C6 SING N N 5 8V5 O8 C7 SING N N 6 8V5 O25 C16 DOUB N N 7 8V5 C16 C14 SING N N 8 8V5 C7 C6 SING N N 9 8V5 C14 N13 DOUB Y N 10 8V5 C14 O15 SING Y N 11 8V5 N13 C12 SING Y N 12 8V5 O15 C11 SING Y N 13 8V5 C12 C11 DOUB Y N 14 8V5 C11 C3 SING N N 15 8V5 C3 C4 DOUB Y N 16 8V5 C3 S2 SING Y N 17 8V5 C4 C5 SING Y N 18 8V5 S2 C1 SING Y N 19 8V5 C5 C1 DOUB Y N 20 8V5 C1 S1 SING N N 21 8V5 N24 S1 SING N N 22 8V5 O22 S1 DOUB N N 23 8V5 S1 O23 DOUB N N 24 8V5 C4 H1 SING N N 25 8V5 C5 H2 SING N N 26 8V5 C12 H3 SING N N 27 8V5 N24 H4 SING N N 28 8V5 N24 H5 SING N N 29 8V5 C6 H6 SING N N 30 8V5 C6 H7 SING N N 31 8V5 C7 H8 SING N N 32 8V5 C7 H9 SING N N 33 8V5 C9 H10 SING N N 34 8V5 C9 H11 SING N N 35 8V5 C10 H12 SING N N 36 8V5 C10 H13 SING N N 37 # 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 8V5 InChI InChI 1.03 "InChI=1S/C12H13N3O5S2/c13-22(17,18)10-2-1-9(21-10)8-7-14-11(20-8)12(16)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H2,13,17,18)" 8V5 InChIKey InChI 1.03 SEWMPRFPDFLTDN-UHFFFAOYSA-N 8V5 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3" 8V5 SMILES CACTVS 3.385 "N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3" 8V5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(sc1c2cnc(o2)C(=O)N3CCOCC3)S(=O)(=O)N" 8V5 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(sc1c2cnc(o2)C(=O)N3CCOCC3)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 8V5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8V5 "Create component" 2017-03-10 EBI 8V5 "Initial release" 2017-12-06 RCSB #