data_2D7
# 
_chem_comp.id                                    2D7 
_chem_comp.name                                  N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        371.774 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2D7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2BYH 
_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 
2D7 O6   O6   O  0 1 N N N 5.656  -2.488 5.544  5.955  2.796  0.590  O6   2D7 1  
2D7 C17  C17  C  0 1 N N N 4.782  -2.471 6.387  6.070  1.668  0.158  C17  2D7 2  
2D7 C18  C18  C  0 1 N N N 3.962  -3.699 6.691  7.391  1.208  -0.403 C18  2D7 3  
2D7 C14  C14  C  0 1 Y N N 4.517  -1.236 7.185  4.923  0.752  0.181  C14  2D7 4  
2D7 C15  C15  C  0 1 Y N N 3.528  -1.237 8.169  3.695  1.177  0.703  C15  2D7 5  
2D7 C16  C16  C  0 1 Y N N 3.257  -0.087 8.901  2.630  0.321  0.722  C16  2D7 6  
2D7 C13  C13  C  0 1 Y N N 5.227  -0.049 6.960  5.053  -0.549 -0.323 C13  2D7 7  
2D7 C12  C12  C  0 1 Y N N 4.946  1.098  7.698  3.984  -1.399 -0.294 C12  2D7 8  
2D7 C11  C11  C  0 1 Y N N 3.915  1.124  8.627  2.765  -0.972 0.225  C11  2D7 9  
2D7 N3   N3   N  0 1 N N N 3.756  2.228  9.385  1.677  -1.841 0.246  N3   2D7 10 
2D7 C10  C10  C  0 1 N N N 2.853  2.561  10.312 0.429  -1.361 0.078  C10  2D7 11 
2D7 O5   O5   O  0 1 N N N 1.870  1.837  10.549 0.259  -0.187 -0.191 O5   2D7 12 
2D7 C8   C8   C  0 1 Y N N 3.070  3.781  11.168 -0.728 -2.257 0.221  C8   2D7 13 
2D7 C9   C9   C  0 1 Y N N 2.115  4.605  11.726 -0.690 -3.634 0.530  C9   2D7 14 
2D7 N1   N1   N  0 1 Y N N 2.782  5.463  12.507 -1.915 -4.079 0.569  N1   2D7 15 
2D7 N2   N2   N  0 1 Y N N 4.079  5.251  12.516 -2.797 -3.029 0.292  N2   2D7 16 
2D7 C7   C7   C  0 1 Y N N 4.316  4.191  11.770 -2.072 -1.907 0.083  C7   2D7 17 
2D7 C5   C5   C  0 1 Y N N 5.709  3.664  11.561 -2.601 -0.568 -0.239 C5   2D7 18 
2D7 C6   C6   C  0 1 Y N N 5.913  2.305  11.354 -3.385 0.119  0.691  C6   2D7 19 
2D7 C1   C1   C  0 1 Y N N 7.166  1.810  11.108 -3.876 1.370  0.387  C1   2D7 20 
2D7 CL1  CL1  CL 0 0 N N N 7.411  0.081  10.886 -4.850 2.222  1.544  CL1  2D7 21 
2D7 C2   C2   C  0 1 Y N N 8.272  2.627  11.089 -3.594 1.952  -0.845 C2   2D7 22 
2D7 O2   O2   O  0 1 N N N 9.454  2.089  10.823 -4.082 3.185  -1.138 O2   2D7 23 
2D7 C3   C3   C  0 1 Y N N 8.115  3.970  11.327 -2.817 1.277  -1.775 C3   2D7 24 
2D7 C4   C4   C  0 1 Y N N 6.842  4.504  11.573 -2.314 0.022  -1.478 C4   2D7 25 
2D7 O4   O4   O  0 1 N N N 6.770  5.818  11.809 -1.553 -0.639 -2.388 O4   2D7 26 
2D7 H181 1H18 H  0 0 N N N 3.160  -3.683 7.465  8.116  2.019  -0.337 H181 2D7 27 
2D7 H182 2H18 H  0 0 N N N 4.664  -4.529 6.940  7.750  0.352  0.167  H182 2D7 28 
2D7 H183 3H18 H  0 0 N N N 3.512  -4.057 5.736  7.262  0.921  -1.447 H183 2D7 29 
2D7 H15  H15  H  0 1 N N N 2.956  -2.159 8.368  3.589  2.180  1.089  H15  2D7 30 
2D7 H16  H16  H  0 1 N N N 2.511  -0.126 9.713  1.683  0.649  1.124  H16  2D7 31 
2D7 H13  H13  H  0 1 N N N 6.017  -0.023 6.190  5.998  -0.881 -0.725 H13  2D7 32 
2D7 H12  H12  H  0 1 N N N 5.555  2.004  7.541  4.084  -2.404 -0.679 H12  2D7 33 
2D7 H3   H3   H  0 1 N N N 4.460  2.947  9.219  1.818  -2.791 0.382  H3   2D7 34 
2D7 H9   H9   H  0 1 N N N 1.025  4.565  11.562 0.201  -4.220 0.703  H9   2D7 35 
2D7 H2   H2   H  0 1 N N N 4.776  5.807  13.011 -3.764 -3.094 0.259  H2   2D7 36 
2D7 H6   H6   H  0 1 N N N 5.053  1.615  11.388 -3.605 -0.330 1.648  H6   2D7 37 
2D7 HA   HA   H  0 1 N N N 10.218 2.653  10.810 -3.420 3.825  -0.842 HA   2D7 38 
2D7 HB   HB   H  0 1 N N N 8.996  4.633  11.325 -2.601 1.733  -2.730 HB   2D7 39 
2D7 H4   H4   H  0 1 N N N 7.533  6.384  11.817 -0.634 -0.386 -2.221 H4   2D7 40 
# 
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 
2D7 O6  C17  DOUB N N 1  
2D7 C17 C18  SING N N 2  
2D7 C17 C14  SING N N 3  
2D7 C18 H181 SING N N 4  
2D7 C18 H182 SING N N 5  
2D7 C18 H183 SING N N 6  
2D7 C14 C15  DOUB Y N 7  
2D7 C14 C13  SING Y N 8  
2D7 C15 C16  SING Y N 9  
2D7 C15 H15  SING N N 10 
2D7 C16 C11  DOUB Y N 11 
2D7 C16 H16  SING N N 12 
2D7 C13 C12  DOUB Y N 13 
2D7 C13 H13  SING N N 14 
2D7 C12 C11  SING Y N 15 
2D7 C12 H12  SING N N 16 
2D7 C11 N3   SING N N 17 
2D7 N3  C10  SING N N 18 
2D7 N3  H3   SING N N 19 
2D7 C10 O5   DOUB N N 20 
2D7 C10 C8   SING N N 21 
2D7 C8  C9   SING Y N 22 
2D7 C8  C7   DOUB Y N 23 
2D7 C9  N1   DOUB Y N 24 
2D7 C9  H9   SING N N 25 
2D7 N1  N2   SING Y N 26 
2D7 N2  C7   SING Y N 27 
2D7 N2  H2   SING N N 28 
2D7 C7  C5   SING N N 29 
2D7 C5  C6   DOUB Y N 30 
2D7 C5  C4   SING Y N 31 
2D7 C6  C1   SING Y N 32 
2D7 C6  H6   SING N N 33 
2D7 C1  CL1  SING N N 34 
2D7 C1  C2   DOUB Y N 35 
2D7 C2  O2   SING N N 36 
2D7 C2  C3   SING Y N 37 
2D7 O2  HA   SING N N 38 
2D7 C3  C4   DOUB Y N 39 
2D7 C3  HB   SING N N 40 
2D7 C4  O4   SING N N 41 
2D7 O4  H4   SING N N 42 
# 
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 
2D7 SMILES           ACDLabs              10.04 O=C(c1ccc(cc1)NC(=O)c3cnnc3c2c(O)cc(O)c(Cl)c2)C                                                                                                  
2D7 InChI            InChI                1.02b InChI=1/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)/f/h21-22H 
2D7 InChIKey         InChI                1.02b BTTFXKUTBNGQTP-XBTAAFKLCU                                                                                                                        
2D7 SMILES_CANONICAL CACTVS               3.341 CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1                                                                                                 
2D7 SMILES           CACTVS               3.341 CC(=O)c1ccc(NC(=O)c2cn[nH]c2c3cc(Cl)c(O)cc3O)cc1                                                                                                 
2D7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl                                                                                                 
2D7 SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)c1ccc(cc1)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)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 
2D7 "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide    
2D7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(5-chloro-2,4-dihydroxy-phenyl)-N-(4-ethanoylphenyl)-2H-pyrazole-4-carboxamide 
# 
