data_EOQ # _chem_comp.id EOQ _chem_comp.name "4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Cl N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-05 _chem_comp.pdbx_modified_date 2019-03-08 _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 383.850 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EOQ _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 6G7A _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 EOQ C6 C1 C 0 1 Y N N 25.661 3.969 9.095 1.499 -1.824 -0.090 C6 EOQ 1 EOQ C7 C2 C 0 1 Y N N 26.600 4.973 9.329 0.120 -1.753 -0.073 C7 EOQ 2 EOQ C8 C3 C 0 1 Y N N 26.545 5.655 10.491 -0.512 -0.521 0.038 C8 EOQ 3 EOQ C9 C4 C 0 1 Y N N 25.575 5.378 11.481 0.259 0.649 0.134 C9 EOQ 4 EOQ C10 C5 C 0 1 Y N N 24.590 4.381 11.261 1.654 0.560 0.116 C10 EOQ 5 EOQ C12 C6 C 0 1 N N N 25.501 6.179 12.686 -0.398 1.962 0.252 C12 EOQ 6 EOQ C2 C7 C 0 1 Y N N 24.677 3.646 10.057 2.263 -0.670 0.005 C2 EOQ 7 EOQ N5 N1 N 0 1 N N N 22.568 2.141 10.986 4.480 -1.597 1.347 N5 EOQ 8 EOQ C15 C8 C 0 1 N N N 24.269 7.462 14.233 -0.315 4.396 0.342 C15 EOQ 9 EOQ C16 C9 C 0 1 N N N 23.411 6.788 15.248 0.741 5.502 0.281 C16 EOQ 10 EOQ O13 O1 O 0 1 N N N 26.538 6.492 13.331 -1.606 2.029 0.375 O13 EOQ 11 EOQ N14 N2 N 0 1 N N N 24.326 6.612 13.076 0.339 3.090 0.224 N14 EOQ 12 EOQ O17 O2 O 0 1 N N N 24.201 5.789 15.842 1.357 5.502 -1.009 O17 EOQ 13 EOQ S1 S1 S 0 1 N N N 23.606 2.264 9.780 4.022 -0.778 -0.018 S1 EOQ 14 EOQ O4 O3 O 0 1 N N N 22.853 2.463 8.534 4.358 -1.612 -1.118 O4 EOQ 15 EOQ O3 O4 O 0 1 N N N 24.510 1.085 9.804 4.507 0.549 0.129 O3 EOQ 16 EOQ CL1 CL1 CL 0 0 N N N 25.863 3.168 7.603 2.281 -3.368 -0.222 CL11 EOQ 17 EOQ N18 N3 N 0 1 N N N 27.525 6.691 10.646 -1.898 -0.446 0.054 N18 EOQ 18 EOQ C19 C10 C 0 1 N N N 28.368 7.040 9.499 -2.700 -1.652 -0.169 C19 EOQ 19 EOQ C20 C11 C 0 1 Y N N 29.036 8.358 9.710 -4.164 -1.301 -0.102 C20 EOQ 20 EOQ C22 C12 C 0 1 Y N N 28.392 9.582 9.421 -4.832 -1.354 1.107 C22 EOQ 21 EOQ C25 C13 C 0 1 Y N N 29.091 10.784 9.670 -6.175 -1.033 1.169 C25 EOQ 22 EOQ C24 C14 C 0 1 Y N N 30.393 10.749 10.212 -6.850 -0.659 0.022 C24 EOQ 23 EOQ C23 C15 C 0 1 Y N N 31.036 9.545 10.496 -6.181 -0.605 -1.187 C23 EOQ 24 EOQ C21 C16 C 0 1 Y N N 30.334 8.344 10.254 -4.837 -0.922 -1.248 C21 EOQ 25 EOQ H1 H1 H 0 1 N N N 27.357 5.200 8.593 -0.468 -2.655 -0.147 H1 EOQ 26 EOQ H2 H2 H 0 1 N N N 23.808 4.192 11.982 2.254 1.455 0.190 H2 EOQ 27 EOQ H3 H3 H 0 1 N N N 23.066 2.005 11.842 5.060 -1.171 1.997 H3 EOQ 28 EOQ H4 H4 H 0 1 N N N 22.025 2.979 11.045 4.167 -2.504 1.496 H4 EOQ 29 EOQ H5 H5 H 0 1 N N N 25.281 7.612 14.638 -0.846 4.452 1.292 H5 EOQ 30 EOQ H6 H6 H 0 1 N N N 23.834 8.435 13.962 -1.022 4.523 -0.478 H6 EOQ 31 EOQ H7 H7 H 0 1 N N N 23.081 7.512 16.007 0.266 6.467 0.457 H7 EOQ 32 EOQ H8 H8 H 0 1 N N N 22.532 6.338 14.763 1.497 5.325 1.045 H8 EOQ 33 EOQ H9 H9 H 0 1 N N N 23.494 6.358 12.583 1.303 3.037 0.126 H9 EOQ 34 EOQ H10 H10 H 0 1 N N N 23.691 5.331 16.500 2.038 6.180 -1.119 H10 EOQ 35 EOQ H11 H11 H 0 1 N N N 28.136 6.410 11.386 -2.336 0.405 0.213 H11 EOQ 36 EOQ H12 H12 H 0 1 N N N 27.743 7.094 8.596 -2.469 -2.064 -1.151 H12 EOQ 37 EOQ H13 H13 H 0 1 N N N 29.136 6.264 9.367 -2.467 -2.389 0.599 H13 EOQ 38 EOQ H14 H14 H 0 1 N N N 27.390 9.598 9.019 -4.305 -1.646 2.003 H14 EOQ 39 EOQ H15 H15 H 0 1 N N N 28.627 11.733 9.445 -6.698 -1.074 2.113 H15 EOQ 40 EOQ H16 H16 H 0 1 N N N 30.905 11.679 10.412 -7.899 -0.408 0.070 H16 EOQ 41 EOQ H17 H17 H 0 1 N N N 32.042 9.531 10.890 -6.708 -0.313 -2.083 H17 EOQ 42 EOQ H18 H18 H 0 1 N N N 30.801 7.399 10.490 -4.313 -0.877 -2.191 H18 EOQ 43 # # 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 EOQ CL1 C6 SING N N 1 EOQ O4 S1 DOUB N N 2 EOQ C6 C7 DOUB Y N 3 EOQ C6 C2 SING Y N 4 EOQ C7 C8 SING Y N 5 EOQ C22 C25 DOUB Y N 6 EOQ C22 C20 SING Y N 7 EOQ C19 C20 SING N N 8 EOQ C19 N18 SING N N 9 EOQ C25 C24 SING Y N 10 EOQ C20 C21 DOUB Y N 11 EOQ S1 O3 DOUB N N 12 EOQ S1 C2 SING N N 13 EOQ S1 N5 SING N N 14 EOQ C2 C10 DOUB Y N 15 EOQ C24 C23 DOUB Y N 16 EOQ C21 C23 SING Y N 17 EOQ C8 N18 SING N N 18 EOQ C8 C9 DOUB Y N 19 EOQ C10 C9 SING Y N 20 EOQ C9 C12 SING N N 21 EOQ C12 N14 SING N N 22 EOQ C12 O13 DOUB N N 23 EOQ N14 C15 SING N N 24 EOQ C15 C16 SING N N 25 EOQ C16 O17 SING N N 26 EOQ C7 H1 SING N N 27 EOQ C10 H2 SING N N 28 EOQ N5 H3 SING N N 29 EOQ N5 H4 SING N N 30 EOQ C15 H5 SING N N 31 EOQ C15 H6 SING N N 32 EOQ C16 H7 SING N N 33 EOQ C16 H8 SING N N 34 EOQ N14 H9 SING N N 35 EOQ O17 H10 SING N N 36 EOQ N18 H11 SING N N 37 EOQ C19 H12 SING N N 38 EOQ C19 H13 SING N N 39 EOQ C22 H14 SING N N 40 EOQ C25 H15 SING N N 41 EOQ C24 H16 SING N N 42 EOQ C23 H17 SING N N 43 EOQ C21 H18 SING N N 44 # # 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 EOQ InChI InChI 1.03 "InChI=1S/C16H18ClN3O4S/c17-13-9-14(20-10-11-4-2-1-3-5-11)12(16(22)19-6-7-21)8-15(13)25(18,23)24/h1-5,8-9,20-21H,6-7,10H2,(H,19,22)(H2,18,23,24)" EOQ InChIKey InChI 1.03 JHJVKSXZTYMHHX-UHFFFAOYSA-N EOQ SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl" EOQ SMILES CACTVS 3.385 "N[S](=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl" EOQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNc2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl" EOQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CNc2cc(c(cc2C(=O)NCCO)S(=O)(=O)N)Cl" # _pdbx_chem_comp_identifier.comp_id EOQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-chloranyl-~{N}-(2-hydroxyethyl)-2-[(phenylmethyl)amino]-5-sulfamoyl-benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EOQ "Create component" 2018-04-05 RCSB EOQ "Initial release" 2019-03-13 RCSB ##