data_XX0 # _chem_comp.id XX0 _chem_comp.name "2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 Cl2 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-03 _chem_comp.pdbx_modified_date 2019-07-19 _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 353.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XX0 _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 6PNM _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 XX0 C1 C1 C 0 1 N N N 15.846 12.335 36.863 5.431 1.015 0.540 C1 XX0 1 XX0 C2 C2 C 0 1 N N N 14.513 12.439 37.652 4.184 0.266 0.143 C2 XX0 2 XX0 O2 O1 O 0 1 N N N 13.982 13.522 37.853 4.115 -0.261 -0.948 O2 XX0 3 XX0 N3 N1 N 0 1 N N N 14.097 11.315 38.240 3.146 0.183 0.998 N3 XX0 4 XX0 C4 C3 C 0 1 Y N N 13.018 11.411 39.073 1.953 -0.428 0.594 C4 XX0 5 XX0 C51 C4 C 0 1 Y N N 12.764 12.594 39.785 0.734 0.059 1.048 C51 XX0 6 XX0 C52 C5 C 0 1 Y N N 12.258 10.307 39.329 1.987 -1.518 -0.266 C52 XX0 7 XX0 C62 C6 C 0 1 Y N N 11.200 10.396 40.214 0.808 -2.118 -0.664 C62 XX0 8 XX0 C7 C7 C 0 1 Y N N 10.948 11.540 40.909 -0.405 -1.634 -0.206 C7 XX0 9 XX0 CL7 CL1 CL 0 0 N N N 9.756 11.520 41.819 -1.885 -2.391 -0.708 CL7 XX0 10 XX0 C61 C8 C 0 1 Y N N 11.712 12.667 40.682 -0.441 -0.545 0.647 C61 XX0 11 XX0 S7 S1 S 0 1 N N N 11.385 14.252 41.513 -1.988 0.071 1.222 S7 XX0 12 XX0 O71 O2 O 0 1 N N N 12.402 15.214 41.209 -2.721 -1.054 1.685 O71 XX0 13 XX0 O72 O3 O 0 1 N N N 11.197 13.680 42.852 -1.693 1.196 2.039 O72 XX0 14 XX0 N8 N2 N 0 1 N N N 10.167 14.879 41.049 -2.805 0.652 -0.095 N8 XX0 15 XX0 C91 C9 C 0 1 N N N 9.753 16.179 41.676 -3.698 -0.218 -0.877 C91 XX0 16 XX0 CA1 C10 C 0 1 N N N 8.219 16.356 41.562 -5.048 0.492 -1.036 CA1 XX0 17 XX0 OB O4 O 0 1 N N N 7.838 16.132 40.185 -4.830 1.806 -1.553 OB XX0 18 XX0 CA2 C11 C 0 1 N N N 9.011 16.196 39.286 -4.061 2.653 -0.696 CA2 XX0 19 XX0 C92 C12 C 0 1 N N N 10.032 15.041 39.596 -2.665 2.055 -0.516 C92 XX0 20 XX0 H1 H1 H 0 1 N N N 16.734 12.209 37.500 5.179 2.054 0.751 H1 XX0 21 XX0 H2 H2 H 0 1 N N N 15.843 11.562 36.080 5.860 0.557 1.432 H2 XX0 22 XX0 H4 H4 H 0 1 N N N 14.555 10.441 38.078 3.226 0.546 1.894 H4 XX0 23 XX0 H5 H5 H 0 1 N N N 13.396 13.456 39.631 0.706 0.909 1.714 H5 XX0 24 XX0 H6 H6 H 0 1 N N N 12.482 9.369 38.843 2.933 -1.895 -0.623 H6 XX0 25 XX0 H7 H7 H 0 1 N N N 10.559 9.539 40.358 0.833 -2.966 -1.332 H7 XX0 26 XX0 H8 H8 H 0 1 N N N 10.042 16.180 42.737 -3.263 -0.403 -1.859 H8 XX0 27 XX0 H9 H9 H 0 1 N N N 10.255 17.010 41.158 -3.839 -1.164 -0.354 H9 XX0 28 XX0 H10 H10 H 0 1 N N N 7.939 17.376 41.865 -5.676 -0.072 -1.726 H10 XX0 29 XX0 H11 H11 H 0 1 N N N 7.711 15.628 42.212 -5.540 0.558 -0.066 H11 XX0 30 XX0 H12 H12 H 0 1 N N N 9.514 17.165 39.422 -3.977 3.645 -1.138 H12 XX0 31 XX0 H13 H13 H 0 1 N N N 8.670 16.103 38.244 -4.553 2.726 0.274 H13 XX0 32 XX0 H14 H14 H 0 1 N N N 9.667 14.102 39.155 -2.121 2.615 0.245 H14 XX0 33 XX0 H15 H15 H 0 1 N N N 11.012 15.292 39.163 -2.123 2.097 -1.461 H15 XX0 34 XX0 CL1 CL2 CL 0 0 N Y N 15.545 14.621 36.011 6.628 0.947 -0.806 CL1 XX0 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 XX0 C1 C2 SING N N 1 XX0 C2 O2 DOUB N N 2 XX0 C2 N3 SING N N 3 XX0 N3 C4 SING N N 4 XX0 C4 C52 DOUB Y N 5 XX0 C4 C51 SING Y N 6 XX0 CA2 C92 SING N N 7 XX0 CA2 OB SING N N 8 XX0 C52 C62 SING Y N 9 XX0 C92 N8 SING N N 10 XX0 C51 C61 DOUB Y N 11 XX0 OB CA1 SING N N 12 XX0 C62 C7 DOUB Y N 13 XX0 C61 C7 SING Y N 14 XX0 C61 S7 SING N N 15 XX0 C7 CL7 SING N N 16 XX0 N8 S7 SING N N 17 XX0 N8 C91 SING N N 18 XX0 O71 S7 DOUB N N 19 XX0 S7 O72 DOUB N N 20 XX0 CA1 C91 SING N N 21 XX0 C1 H1 SING N N 22 XX0 C1 H2 SING N N 23 XX0 N3 H4 SING N N 24 XX0 C51 H5 SING N N 25 XX0 C52 H6 SING N N 26 XX0 C62 H7 SING N N 27 XX0 C91 H8 SING N N 28 XX0 C91 H9 SING N N 29 XX0 CA1 H10 SING N N 30 XX0 CA1 H11 SING N N 31 XX0 CA2 H12 SING N N 32 XX0 CA2 H13 SING N N 33 XX0 C92 H14 SING N N 34 XX0 C92 H15 SING N N 35 XX0 C1 CL1 SING N N 36 # # 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 XX0 SMILES ACDLabs 12.01 "C(C(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N2CCOCC2)Cl" XX0 InChI InChI 1.03 "InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)" XX0 InChIKey InChI 1.03 DGQBLXIZLVFBCI-UHFFFAOYSA-N XX0 SMILES_CANONICAL CACTVS 3.385 "ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2" XX0 SMILES CACTVS 3.385 "ClCC(=O)Nc1ccc(Cl)c(c1)[S](=O)(=O)N2CCOCC2" XX0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC2)Cl" XX0 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1NC(=O)CCl)S(=O)(=O)N2CCOCC2)Cl" # # 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 XX0 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide" XX0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-~{N}-(4-chloranyl-3-morpholin-4-ylsulfonyl-phenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XX0 "Create component" 2019-07-03 RCSB XX0 "Initial release" 2019-07-24 RCSB ##