data_7X4 # _chem_comp.id 7X4 _chem_comp.name "3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C17 H14 Cl N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-27 _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 419.842 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X4 _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 2VWX _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 7X4 C11 C11 C 0 1 Y N N 12.997 6.302 11.775 12.997 6.302 11.775 C11 7X4 1 7X4 N12 N12 N 0 1 Y N N 13.770 5.289 12.141 13.770 5.289 12.141 N12 7X4 2 7X4 C13 C13 C 0 1 Y N N 13.294 4.069 12.465 13.294 4.069 12.465 C13 7X4 3 7X4 C14 C14 C 0 1 Y N N 11.939 3.891 12.376 11.939 3.891 12.376 C14 7X4 4 7X4 C15 C15 C 0 1 Y N N 11.114 4.974 11.983 11.114 4.974 11.983 C15 7X4 5 7X4 N16 N16 N 0 1 N N N 9.727 4.812 11.907 9.727 4.812 11.907 N16 7X4 6 7X4 C17 C17 C 0 1 Y N N 9.077 3.620 12.274 9.077 3.620 12.274 C17 7X4 7 7X4 C18 C18 C 0 1 Y N N 9.051 3.202 13.612 9.051 3.202 13.612 C18 7X4 8 7X4 O19 O19 O 0 1 N N N 9.594 3.820 14.713 9.594 3.820 14.713 O19 7X4 9 7X4 C20 C20 C 0 1 N N N 9.591 2.789 15.733 9.591 2.789 15.733 C20 7X4 10 7X4 O21 O21 O 0 1 N N N 8.522 1.873 15.320 8.522 1.873 15.320 O21 7X4 11 7X4 C22 C22 C 0 1 Y N N 8.403 2.017 13.974 8.403 2.017 13.974 C22 7X4 12 7X4 C23 C23 C 0 1 Y N N 7.765 1.203 13.027 7.765 1.203 13.027 C23 7X4 13 7X4 C24 C24 C 0 1 Y N N 7.844 1.647 11.693 7.844 1.647 11.693 C24 7X4 14 7X4 C25 C25 C 0 1 Y N N 8.475 2.840 11.301 8.475 2.840 11.301 C25 7X4 15 7X4 CL2 CL2 CL 0 0 N N N 8.548 3.374 9.620 8.548 3.374 9.620 CL2 7X4 16 7X4 N27 N27 N 0 1 Y N N 11.662 6.165 11.700 11.662 6.165 11.700 N27 7X4 17 7X4 N1 N1 N 0 1 N N N 15.519 12.248 9.574 15.519 12.248 9.574 N1 7X4 18 7X4 S2 S2 S 0 1 N N N 14.683 12.416 10.987 14.683 12.416 10.987 S2 7X4 19 7X4 O3 O3 O 0 1 N N N 15.606 12.157 12.049 15.606 12.157 12.049 O3 7X4 20 7X4 O4 O4 O 0 1 N N N 13.932 13.646 10.973 13.932 13.646 10.973 O4 7X4 21 7X4 C5 C5 C 0 1 Y N N 13.524 11.096 11.040 13.524 11.096 11.040 C5 7X4 22 7X4 C6 C6 C 0 1 Y N N 12.158 11.312 10.929 12.158 11.312 10.929 C6 7X4 23 7X4 C7 C7 C 0 1 Y N N 11.272 10.247 10.978 11.272 10.247 10.978 C7 7X4 24 7X4 C8 C8 C 0 1 Y N N 11.751 8.950 11.161 11.751 8.950 11.161 C8 7X4 25 7X4 C9 C9 C 0 1 Y N N 13.124 8.740 11.279 13.124 8.740 11.279 C9 7X4 26 7X4 N10 N10 N 0 1 N N N 13.684 7.478 11.475 13.684 7.478 11.475 N10 7X4 27 7X4 C28 C28 C 0 1 Y N N 14.012 9.825 11.227 14.012 9.825 11.227 C28 7X4 28 7X4 H10 H10 H 0 1 N N N 14.678 7.409 11.392 14.678 7.409 11.392 H10 7X4 29 7X4 H13 H13 H 0 1 N N N 13.950 3.271 12.780 13.950 3.271 12.780 H13 7X4 30 7X4 H14 H14 H 0 1 N N N 11.502 2.930 12.604 11.502 2.930 12.604 H14 7X4 31 7X4 H16 H16 H 0 1 N N N 9.173 5.577 11.577 9.173 5.577 11.577 H16 7X4 32 7X4 H201 1H20 H 0 0 N N N 10.561 2.273 15.781 10.561 2.273 15.781 H201 7X4 33 7X4 H202 2H20 H 0 0 N N N 9.425 3.198 16.740 9.425 3.198 16.740 H202 7X4 34 7X4 H23 H23 H 0 1 N N N 7.248 0.296 13.302 7.247 0.296 13.302 H23 7X4 35 7X4 H24 H24 H 0 1 N N N 7.393 1.035 10.926 7.393 1.035 10.926 H24 7X4 36 7X4 H1N1 1H1N H 0 0 N N N 14.877 12.214 8.808 14.877 12.214 8.808 H1N1 7X4 37 7X4 H1N2 2H1N H 0 0 N N N 16.136 13.026 9.457 16.136 13.026 9.457 H1N2 7X4 38 7X4 H6 H6 H 0 1 N N N 11.782 12.317 10.804 11.782 12.317 10.804 H6 7X4 39 7X4 H28 H28 H 0 1 N N N 15.074 9.662 11.333 15.074 9.662 11.333 H28 7X4 40 7X4 H7 H7 H 0 1 N N N 10.211 10.422 10.875 10.211 10.422 10.875 H7 7X4 41 7X4 H8 H8 H 0 1 N N N 11.065 8.117 11.211 11.065 8.117 11.211 H8 7X4 42 # 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 7X4 C11 N12 SING Y N 1 7X4 C11 N27 DOUB Y N 2 7X4 C11 N10 SING N N 3 7X4 N12 C13 DOUB Y N 4 7X4 C13 C14 SING Y N 5 7X4 C14 C15 DOUB Y N 6 7X4 C15 N16 SING N N 7 7X4 C15 N27 SING Y N 8 7X4 N16 C17 SING N N 9 7X4 C17 C18 SING Y N 10 7X4 C17 C25 DOUB Y N 11 7X4 C18 O19 SING N N 12 7X4 C18 C22 DOUB Y N 13 7X4 O19 C20 SING N N 14 7X4 C20 O21 SING N N 15 7X4 O21 C22 SING N N 16 7X4 C22 C23 SING Y N 17 7X4 C23 C24 DOUB Y N 18 7X4 C24 C25 SING Y N 19 7X4 C25 CL2 SING N N 20 7X4 N1 S2 SING N N 21 7X4 S2 O3 DOUB N N 22 7X4 S2 O4 DOUB N N 23 7X4 S2 C5 SING N N 24 7X4 C5 C6 SING Y N 25 7X4 C5 C28 DOUB Y N 26 7X4 C6 C7 DOUB Y N 27 7X4 C7 C8 SING Y N 28 7X4 C8 C9 DOUB Y N 29 7X4 C9 N10 SING N N 30 7X4 C9 C28 SING Y N 31 7X4 N10 H10 SING N N 32 7X4 C13 H13 SING N N 33 7X4 C14 H14 SING N N 34 7X4 N16 H16 SING N N 35 7X4 C20 H201 SING N N 36 7X4 C20 H202 SING N N 37 7X4 C23 H23 SING N N 38 7X4 C24 H24 SING N N 39 7X4 N1 H1N1 SING N N 40 7X4 N1 H1N2 SING N N 41 7X4 C6 H6 SING N N 42 7X4 C28 H28 SING N N 43 7X4 C7 H7 SING N N 44 7X4 C8 H8 SING N N 45 # 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 7X4 SMILES ACDLabs 10.04 "O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34" 7X4 SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X4 SMILES CACTVS 3.341 "N[S](=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X4 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X4 InChI InChI 1.03 "InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)" 7X4 InChIKey InChI 1.03 TZHCXOMEOHEZDX-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 7X4 "SYSTEMATIC NAME" ACDLabs 10.04 "3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide" 7X4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7X4 "Create component" 2008-06-27 EBI 7X4 "Modify aromatic_flag" 2011-06-04 RCSB 7X4 "Modify descriptor" 2011-06-04 RCSB #