data_7X8 # _chem_comp.id 7X8 _chem_comp.name "3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C18 H14 Cl N5 O3" _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 383.788 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X8 _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 2VX1 _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 7X8 N2 N2 N 0 1 N N N 13.707 7.444 11.536 13.707 7.444 11.536 N2 7X8 1 7X8 C7 C7 C 0 1 Y N N 13.060 6.224 11.845 13.060 6.224 11.845 C7 7X8 2 7X8 N3 N3 N 0 1 Y N N 13.938 5.274 12.193 13.938 5.274 12.193 N3 7X8 3 7X8 C8 C8 C 0 1 Y N N 13.441 4.061 12.482 13.441 4.061 12.482 C8 7X8 4 7X8 C9 C9 C 0 1 Y N N 12.094 3.787 12.429 12.094 3.787 12.429 C9 7X8 5 7X8 C10 C10 C 0 1 Y N N 11.263 4.839 12.052 11.263 4.839 12.052 C10 7X8 6 7X8 N4 N4 N 0 1 N N N 9.877 4.663 11.963 9.877 4.663 11.963 N4 7X8 7 7X8 C11 C11 C 0 1 Y N N 9.229 3.473 12.314 9.229 3.473 12.314 C11 7X8 8 7X8 C12 C12 C 0 1 Y N N 9.162 3.061 13.633 9.162 3.061 13.633 C12 7X8 9 7X8 O2 O2 O 0 1 N N N 9.733 3.718 14.707 9.733 3.718 14.707 O2 7X8 10 7X8 C13 C13 C 0 1 N N N 9.608 2.680 15.689 9.608 2.680 15.689 C13 7X8 11 7X8 O3 O3 O 0 1 N N N 8.588 1.708 15.352 8.588 1.708 15.352 O3 7X8 12 7X8 C14 C14 C 0 1 Y N N 8.508 1.916 13.997 8.508 1.916 13.997 C14 7X8 13 7X8 C15 C15 C 0 1 Y N N 7.892 1.102 13.077 7.892 1.102 13.077 C15 7X8 14 7X8 C16 C16 C 0 1 Y N N 7.974 1.500 11.749 7.974 1.500 11.749 C16 7X8 15 7X8 C17 C17 C 0 1 Y N N 8.617 2.665 11.367 8.617 2.665 11.367 C17 7X8 16 7X8 CL1 CL1 CL 0 0 N N N 8.691 3.179 9.703 8.691 3.179 9.703 CL1 7X8 17 7X8 N5 N5 N 0 1 Y N N 11.738 6.049 11.764 11.738 6.049 11.764 N5 7X8 18 7X8 N1 N1 N 0 1 N N N 9.438 10.628 8.926 9.438 10.628 8.926 N1 7X8 19 7X8 C1 C1 C 0 1 N N N 9.762 9.973 10.094 9.762 9.973 10.094 C1 7X8 20 7X8 O1 O1 O 0 1 N N N 8.956 9.462 10.863 8.956 9.462 10.863 O1 7X8 21 7X8 C2 C2 C 0 1 Y N N 11.197 9.905 10.405 11.197 9.905 10.405 C2 7X8 22 7X8 C3 C3 C 0 1 Y N N 11.968 11.043 10.302 11.968 11.043 10.302 C3 7X8 23 7X8 C4 C4 C 0 1 Y N N 13.310 10.982 10.608 13.310 10.982 10.608 C4 7X8 24 7X8 C5 C5 C 0 1 Y N N 13.853 9.784 11.013 13.853 9.784 11.013 C5 7X8 25 7X8 C6 C6 C 0 1 Y N N 13.077 8.637 11.111 13.077 8.637 11.111 C6 7X8 26 7X8 C18 C18 C 0 1 Y N N 11.735 8.692 10.816 11.735 8.692 10.816 C18 7X8 27 7X8 H2 H2 H 0 1 N N N 14.703 7.465 11.627 14.703 7.465 11.627 H2 7X8 28 7X8 H8 H8 H 0 1 N N N 14.122 3.273 12.766 14.122 3.273 12.766 H8 7X8 29 7X8 H9 H9 H 0 1 N N N 11.702 2.809 12.667 11.702 2.809 12.667 H9 7X8 30 7X8 H4 H4 H 0 1 N N N 9.322 5.426 11.632 9.322 5.426 11.632 H4 7X8 31 7X8 H131 1H13 H 0 0 N N N 10.573 2.158 15.766 10.573 2.158 15.766 H131 7X8 32 7X8 H132 2H13 H 0 0 N N N 9.316 3.153 16.638 9.316 3.153 16.638 H132 7X8 33 7X8 H15 H15 H 0 1 N N N 7.372 0.202 13.371 7.372 0.202 13.371 H15 7X8 34 7X8 H16 H16 H 0 1 N N N 7.521 0.880 10.989 7.521 0.880 10.989 H16 7X8 35 7X8 H1N1 1H1N H 0 0 N N N 8.453 10.650 8.756 8.453 10.650 8.757 H1N1 7X8 36 7X8 H1N2 2H1N H 0 0 N N N 10.115 11.037 8.314 10.115 11.037 8.314 H1N2 7X8 37 7X8 H3 H3 H 0 1 N N N 11.524 11.975 9.984 11.524 11.975 9.984 H3 7X8 38 7X8 H18 H18 H 0 1 N N N 11.114 7.813 10.902 11.114 7.813 10.902 H18 7X8 39 7X8 HA HA H 0 1 N N N 13.929 11.864 10.531 13.929 11.864 10.531 HA 7X8 40 7X8 H5 H5 H 0 1 N N N 14.903 9.735 11.259 14.903 9.735 11.259 H5 7X8 41 # 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 7X8 N2 C7 SING N N 1 7X8 N2 C6 SING N N 2 7X8 C7 N3 SING Y N 3 7X8 C7 N5 DOUB Y N 4 7X8 N3 C8 DOUB Y N 5 7X8 C8 C9 SING Y N 6 7X8 C9 C10 DOUB Y N 7 7X8 C10 N4 SING N N 8 7X8 C10 N5 SING Y N 9 7X8 N4 C11 SING N N 10 7X8 C11 C12 SING Y N 11 7X8 C11 C17 DOUB Y N 12 7X8 C12 O2 SING N N 13 7X8 C12 C14 DOUB Y N 14 7X8 O2 C13 SING N N 15 7X8 C13 O3 SING N N 16 7X8 O3 C14 SING N N 17 7X8 C14 C15 SING Y N 18 7X8 C15 C16 DOUB Y N 19 7X8 C16 C17 SING Y N 20 7X8 C17 CL1 SING N N 21 7X8 N1 C1 SING N N 22 7X8 C1 O1 DOUB N N 23 7X8 C1 C2 SING N N 24 7X8 C2 C3 SING Y N 25 7X8 C2 C18 DOUB Y N 26 7X8 C3 C4 DOUB Y N 27 7X8 C4 C5 SING Y N 28 7X8 C5 C6 DOUB Y N 29 7X8 C6 C18 SING Y N 30 7X8 N2 H2 SING N N 31 7X8 C8 H8 SING N N 32 7X8 C9 H9 SING N N 33 7X8 N4 H4 SING N N 34 7X8 C13 H131 SING N N 35 7X8 C13 H132 SING N N 36 7X8 C15 H15 SING N N 37 7X8 C16 H16 SING N N 38 7X8 N1 H1N1 SING N N 39 7X8 N1 H1N2 SING N N 40 7X8 C3 H3 SING N N 41 7X8 C18 H18 SING N N 42 7X8 C4 HA SING N N 43 7X8 C5 H5 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 7X8 SMILES ACDLabs 10.04 "O=C(N)c1cc(ccc1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34" 7X8 SMILES_CANONICAL CACTVS 3.341 "NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X8 SMILES CACTVS 3.341 "NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1" 7X8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N" 7X8 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N" 7X8 InChI InChI 1.03 "InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)" 7X8 InChIKey InChI 1.03 ZVQZIVCQLFGXFZ-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 7X8 "SYSTEMATIC NAME" ACDLabs 10.04 "3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide" 7X8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]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 7X8 "Create component" 2008-06-30 EBI 7X8 "Modify aromatic_flag" 2011-06-04 RCSB 7X8 "Modify descriptor" 2011-06-04 RCSB #