data_7X5 # _chem_comp.id 7X5 _chem_comp.name "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C18 H15 Cl N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-30 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 418.854 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X5 _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 2VWY _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 7X5 N1 N1 N 0 1 N N N 13.770 7.511 11.522 13.770 7.511 11.522 N1 7X5 1 7X5 C7 C7 C 0 1 Y N N 13.119 6.301 11.833 13.119 6.301 11.833 C7 7X5 2 7X5 N2 N2 N 0 1 Y N N 13.987 5.359 12.237 13.987 5.359 12.237 N2 7X5 3 7X5 C8 C8 C 0 1 Y N N 13.483 4.158 12.542 13.483 4.158 12.542 C8 7X5 4 7X5 C9 C9 C 0 1 Y N N 12.148 3.886 12.454 12.148 3.886 12.454 C9 7X5 5 7X5 C10 C10 C 0 1 Y N N 11.322 4.919 12.026 11.322 4.919 12.026 C10 7X5 6 7X5 N3 N3 N 0 1 N N N 9.922 4.717 11.911 9.922 4.717 11.911 N3 7X5 7 7X5 C11 C11 C 0 1 Y N N 9.272 3.532 12.278 9.272 3.532 12.278 C11 7X5 8 7X5 C12 C12 C 0 1 Y N N 9.193 3.118 13.594 9.193 3.118 13.594 C12 7X5 9 7X5 O3 O3 O 0 1 N N N 9.750 3.785 14.663 9.750 3.785 14.663 O3 7X5 10 7X5 C13 C13 C 0 1 N N N 9.558 2.795 15.696 9.558 2.795 15.696 C13 7X5 11 7X5 O4 O4 O 0 1 N N N 8.597 1.773 15.327 8.597 1.773 15.327 O4 7X5 12 7X5 C14 C14 C 0 1 Y N N 8.542 1.986 13.967 8.542 1.986 13.967 C14 7X5 13 7X5 C15 C15 C 0 1 Y N N 7.934 1.167 13.046 7.934 1.167 13.046 C15 7X5 14 7X5 C16 C16 C 0 1 Y N N 8.008 1.555 11.722 8.008 1.555 11.722 C16 7X5 15 7X5 C17 C17 C 0 1 Y N N 8.655 2.721 11.342 8.655 2.721 11.342 C17 7X5 16 7X5 CL1 CL1 CL 0 0 N N N 8.718 3.182 9.676 8.718 3.182 9.676 CL1 7X5 17 7X5 N4 N4 N 0 1 Y N N 11.791 6.128 11.717 11.791 6.128 11.717 N4 7X5 18 7X5 C1 C1 C 0 1 N N N 9.479 8.826 8.173 9.479 8.826 8.173 C1 7X5 19 7X5 S1 S1 S 0 1 N N N 9.432 9.817 9.641 9.432 9.817 9.641 S1 7X5 20 7X5 O1 O1 O 0 1 N N N 9.117 11.151 9.176 9.117 11.151 9.176 O1 7X5 21 7X5 O2 O2 O 0 1 N N N 8.574 9.134 10.589 8.574 9.134 10.589 O2 7X5 22 7X5 C2 C2 C 0 1 Y N N 11.145 9.789 10.152 11.145 9.789 10.152 C2 7X5 23 7X5 C3 C3 C 0 1 Y N N 11.864 10.959 10.054 11.864 10.959 10.054 C3 7X5 24 7X5 C4 C4 C 0 1 Y N N 13.187 10.967 10.436 13.187 10.967 10.436 C4 7X5 25 7X5 C5 C5 C 0 1 Y N N 13.786 9.822 10.914 13.786 9.822 10.914 C5 7X5 26 7X5 C6 C6 C 0 1 Y N N 13.079 8.644 11.020 13.079 8.644 11.020 C6 7X5 27 7X5 C18 C18 C 0 1 Y N N 11.745 8.636 10.632 11.745 8.636 10.632 C18 7X5 28 7X5 H1 H1 H 0 1 N N N 14.758 7.574 11.661 14.758 7.574 11.660 H1 7X5 29 7X5 H8 H8 H 0 1 N N N 14.154 3.378 12.869 14.154 3.378 12.869 H8 7X5 30 7X5 H9 H9 H 0 1 N N N 11.752 2.913 12.705 11.752 2.913 12.705 H9 7X5 31 7X5 H3 H3 H 0 1 N N N 9.367 5.465 11.546 9.367 5.465 11.547 H3 7X5 32 7X5 H131 1H13 H 0 0 N N N 10.524 2.307 15.892 10.524 2.307 15.892 H131 7X5 33 7X5 H132 2H13 H 0 0 N N N 9.167 3.313 16.584 9.167 3.313 16.584 H132 7X5 34 7X5 H15 H15 H 0 1 N N N 7.423 0.263 13.343 7.423 0.263 13.343 H15 7X5 35 7X5 H16 H16 H 0 1 N N N 7.551 0.935 10.965 7.551 0.935 10.965 H16 7X5 36 7X5 H1C1 1H1C H 0 0 N N N 9.489 9.480 7.289 9.489 9.480 7.289 H1C1 7X5 37 7X5 H1C2 2H1C H 0 0 N N N 10.387 8.205 8.179 10.387 8.205 8.179 H1C2 7X5 38 7X5 H1C3 3H1C H 0 0 N N N 8.591 8.178 8.140 8.591 8.178 8.140 H1C3 7X5 39 7X5 HA HA H 0 1 N N N 11.396 11.859 9.682 11.396 11.859 9.682 HA 7X5 40 7X5 H18 H18 H 0 1 N N N 11.171 7.724 10.705 11.171 7.724 10.705 H18 7X5 41 7X5 H4 H4 H 0 1 N N N 13.760 11.879 10.360 13.760 11.879 10.360 H4 7X5 42 7X5 H5 H5 H 0 1 N N N 14.824 9.848 11.210 14.824 9.848 11.210 H5 7X5 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 7X5 N1 C7 SING N N 1 7X5 N1 C6 SING N N 2 7X5 C7 N2 SING Y N 3 7X5 C7 N4 DOUB Y N 4 7X5 N2 C8 DOUB Y N 5 7X5 C8 C9 SING Y N 6 7X5 C9 C10 DOUB Y N 7 7X5 C10 N3 SING N N 8 7X5 C10 N4 SING Y N 9 7X5 N3 C11 SING N N 10 7X5 C11 C12 SING Y N 11 7X5 C11 C17 DOUB Y N 12 7X5 C12 O3 SING N N 13 7X5 C12 C14 DOUB Y N 14 7X5 O3 C13 SING N N 15 7X5 C13 O4 SING N N 16 7X5 O4 C14 SING N N 17 7X5 C14 C15 SING Y N 18 7X5 C15 C16 DOUB Y N 19 7X5 C16 C17 SING Y N 20 7X5 C17 CL1 SING N N 21 7X5 C1 S1 SING N N 22 7X5 S1 O1 DOUB N N 23 7X5 S1 O2 DOUB N N 24 7X5 S1 C2 SING N N 25 7X5 C2 C3 SING Y N 26 7X5 C2 C18 DOUB Y N 27 7X5 C3 C4 DOUB Y N 28 7X5 C4 C5 SING Y N 29 7X5 C5 C6 DOUB Y N 30 7X5 C6 C18 SING Y N 31 7X5 N1 H1 SING N N 32 7X5 C8 H8 SING N N 33 7X5 C9 H9 SING N N 34 7X5 N3 H3 SING N N 35 7X5 C13 H131 SING N N 36 7X5 C13 H132 SING N N 37 7X5 C15 H15 SING N N 38 7X5 C16 H16 SING N N 39 7X5 C1 H1C1 SING N N 40 7X5 C1 H1C2 SING N N 41 7X5 C1 H1C3 SING N N 42 7X5 C3 HA SING N N 43 7X5 C18 H18 SING N N 44 7X5 C4 H4 SING N N 45 7X5 C5 H5 SING N N 46 # 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 7X5 SMILES ACDLabs 10.04 "O=S(=O)(c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34)C" 7X5 SMILES_CANONICAL CACTVS 3.341 "C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X5 SMILES CACTVS 3.341 "C[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X5 SMILES "OpenEye OEToolkits" 1.5.0 "CS(=O)(=O)c1cccc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X5 InChI InChI 1.03 "InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)" 7X5 InChIKey InChI 1.03 QTFCKBFCXDAZIU-UHFFFAOYSA-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 7X5 "SYSTEMATIC NAME" ACDLabs 10.04 "N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine" 7X5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7X5 "Create component" 2008-06-30 EBI 7X5 "Modify aromatic_flag" 2011-06-04 RCSB 7X5 "Modify descriptor" 2011-06-04 RCSB #