data_IL3 # _chem_comp.id IL3 _chem_comp.name "1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 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 2014-03-03 _chem_comp.pdbx_modified_date 2014-10-03 _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 254.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IL3 _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 4PQ7 _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 IL3 C11 C11 C 0 1 N N N 0.642 10.517 15.199 8.186 0.096 0.686 C11 IL3 1 IL3 C10 C10 C 0 1 N N N -0.315 9.661 14.717 6.770 -0.204 0.415 C10 IL3 2 IL3 C9 C9 C 0 1 N N N -1.143 8.919 14.289 5.642 -0.444 0.198 C9 IL3 3 IL3 C8 C8 C 0 1 N N N -2.155 8.013 13.753 4.227 -0.745 -0.073 C8 IL3 4 IL3 O3 O3 O 0 1 N N N -1.696 6.675 13.965 3.462 0.461 -0.008 O3 IL3 5 IL3 C5 C5 C 0 1 Y N N -2.608 5.652 13.949 2.127 0.358 -0.236 C5 IL3 6 IL3 C6 C6 C 0 1 Y N N -2.171 4.356 14.238 1.324 1.489 -0.189 C6 IL3 7 IL3 C7 C7 C 0 1 Y N N -3.105 3.328 14.419 -0.033 1.382 -0.421 C7 IL3 8 IL3 C4 C4 C 0 1 Y N N -3.980 5.906 13.820 1.564 -0.877 -0.523 C4 IL3 9 IL3 C3 C3 C 0 1 Y N N -4.912 4.876 13.995 0.206 -0.979 -0.755 C3 IL3 10 IL3 C2 C2 C 0 1 Y N N -4.473 3.585 14.309 -0.592 0.148 -0.701 C2 IL3 11 IL3 C1 C1 C 0 1 N N N -5.446 2.538 14.769 -2.074 0.034 -0.954 C1 IL3 12 IL3 N2 N2 N 0 1 N N N -5.134 2.120 16.144 -2.767 -0.218 0.312 N2 IL3 13 IL3 S1 S1 S 0 1 N N N -5.902 0.893 16.795 -4.408 -0.022 0.410 S1 IL3 14 IL3 O1 O1 O 0 1 N N N -5.476 0.894 18.150 -4.775 -0.371 1.738 O1 IL3 15 IL3 O2 O2 O 0 1 N N N -7.285 1.047 16.513 -4.697 1.243 -0.168 O2 IL3 16 IL3 N1 N1 N 0 1 N N N -5.345 -0.392 16.055 -5.098 -1.157 -0.579 N1 IL3 17 IL3 H1 H1 H 0 1 N N N 0.557 10.584 16.294 8.768 -0.823 0.636 H1 IL3 18 IL3 H2 H2 H 0 1 N N N 1.640 10.139 14.932 8.556 0.802 -0.057 H2 IL3 19 IL3 H3 H3 H 0 1 N N N 0.497 11.514 14.758 8.280 0.533 1.680 H3 IL3 20 IL3 H4 H4 H 0 1 N N N -2.290 8.197 12.677 4.132 -1.182 -1.067 H4 IL3 21 IL3 H5 H5 H 0 1 N N N -3.111 8.168 14.275 3.856 -1.451 0.670 H5 IL3 22 IL3 H6 H6 H 0 1 N N N -1.115 4.148 14.322 1.761 2.452 0.031 H6 IL3 23 IL3 H7 H7 H 0 1 N N N -2.764 2.328 14.645 -0.658 2.261 -0.385 H7 IL3 24 IL3 H8 H8 H 0 1 N N N -4.321 6.903 13.584 2.187 -1.758 -0.565 H8 IL3 25 IL3 H9 H9 H 0 1 N N N -5.968 5.077 13.888 -0.233 -1.941 -0.978 H9 IL3 26 IL3 H10 H10 H 0 1 N N N -6.465 2.951 14.738 -2.441 0.963 -1.390 H10 IL3 27 IL3 H11 H11 H 0 1 N N N -5.383 1.666 14.102 -2.262 -0.790 -1.642 H11 IL3 28 IL3 H12 H12 H 0 1 N N N -4.160 1.894 16.163 -2.264 -0.500 1.092 H12 IL3 29 IL3 H13 H13 H 0 1 N N N -5.792 -1.208 16.421 -4.536 -1.771 -1.077 H13 IL3 30 IL3 H14 H14 H 0 1 N N N -5.533 -0.320 15.075 -6.063 -1.206 -0.661 H14 IL3 31 # 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 IL3 C8 O3 SING N N 1 IL3 C8 C9 SING N N 2 IL3 C4 C5 DOUB Y N 3 IL3 C4 C3 SING Y N 4 IL3 C5 O3 SING N N 5 IL3 C5 C6 SING Y N 6 IL3 C3 C2 DOUB Y N 7 IL3 C6 C7 DOUB Y N 8 IL3 C9 C10 TRIP N N 9 IL3 C2 C7 SING Y N 10 IL3 C2 C1 SING N N 11 IL3 C10 C11 SING N N 12 IL3 C1 N2 SING N N 13 IL3 N1 S1 SING N N 14 IL3 N2 S1 SING N N 15 IL3 O2 S1 DOUB N N 16 IL3 S1 O1 DOUB N N 17 IL3 C11 H1 SING N N 18 IL3 C11 H2 SING N N 19 IL3 C11 H3 SING N N 20 IL3 C8 H4 SING N N 21 IL3 C8 H5 SING N N 22 IL3 C6 H6 SING N N 23 IL3 C7 H7 SING N N 24 IL3 C4 H8 SING N N 25 IL3 C3 H9 SING N N 26 IL3 C1 H10 SING N N 27 IL3 C1 H11 SING N N 28 IL3 N2 H12 SING N N 29 IL3 N1 H13 SING N N 30 IL3 N1 H14 SING N N 31 # 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 IL3 InChI InChI 1.03 "InChI=1S/C11H14N2O3S/c1-2-3-8-16-11-6-4-10(5-7-11)9-13-17(12,14)15/h4-7,13H,8-9H2,1H3,(H2,12,14,15)" IL3 InChIKey InChI 1.03 YCDIYRUTYILYGJ-UHFFFAOYSA-N IL3 SMILES_CANONICAL CACTVS 3.385 "CC#CCOc1ccc(CN[S](N)(=O)=O)cc1" IL3 SMILES CACTVS 3.385 "CC#CCOc1ccc(CN[S](N)(=O)=O)cc1" IL3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC#CCOc1ccc(cc1)CNS(=O)(=O)N" IL3 SMILES "OpenEye OEToolkits" 1.7.6 "CC#CCOc1ccc(cc1)CNS(=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 IL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-but-2-ynoxy-4-[(sulfamoylamino)methyl]benzene" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IL3 "Create component" 2014-03-03 RCSB IL3 "Initial release" 2014-10-08 RCSB #