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                    2008-10-24 
_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 N 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 N N 11 
7X8 C11 C17  DOUB Y N 12 
7X8 C12 O2   SING N N 13 
7X8 C12 C14  DOUB N N 14 
7X8 O2  C13  SING Y N 15 
7X8 C13 O3   SING Y N 16 
7X8 O3  C14  SING N N 17 
7X8 C14 C15  SING Y N 18 
7X8 C15 C16  DOUB N N 19 
7X8 C16 C17  SING N 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 Y N 24 
7X8 C2  C3   SING Y N 25 
7X8 C2  C18  DOUB N N 26 
7X8 C3  C4   DOUB Y N 27 
7X8 C4  C5   SING N N 28 
7X8 C5  C6   DOUB N N 29 
7X8 C6  C18  SING N 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 Y N 35 
7X8 C13 H132 SING Y N 36 
7X8 C15 H15  SING Y N 37 
7X8 C16 H16  SING N N 38 
7X8 N1  H1N1 SING Y N 39 
7X8 N1  H1N2 SING N N 40 
7X8 C3  H3   SING Y N 41 
7X8 C18 H18  SING N N 42 
7X8 C4  HA   SING Y 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 InChI            InChI                1.02b InChI=1/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)/f/h22-23H,20H2 
7X8 InChIKey         InChI                1.02b ZVQZIVCQLFGXFZ-GJCIOOLPCJ                                                                                                                                     
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                                                                                                               
# 
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 
# 
