data_P4A
# 
_chem_comp.id                                    P4A 
_chem_comp.name                                  4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-(2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1h-pyrazole 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-05 
_chem_comp.pdbx_modified_date                    2008-12-05 
_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                        296.321 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P4A 
_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        2ZDX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
P4A N1   N1   N 0 1 Y N N -28.248 13.068 10.789 -0.983 3.621  -0.080 N1   P4A 1  
P4A N2   N2   N 0 1 Y N N -28.562 12.897 12.124 -1.893 2.559  -0.145 N2   P4A 2  
P4A C3   C3   C 0 1 Y N N -27.595 12.122 12.759 -1.216 1.432  -0.155 C3   P4A 3  
P4A C4   C4   C 0 1 Y N N -26.582 11.783 11.721 0.163  1.753  -0.096 C4   P4A 4  
P4A C5   C5   C 0 1 Y N N -27.056 12.404 10.511 0.266  3.111  -0.051 C5   P4A 5  
P4A C6   C6   C 0 1 Y N N -27.614 11.722 14.281 -1.793 0.067  -0.216 C6   P4A 6  
P4A C7   C7   C 0 1 Y N N -25.290 10.924 11.965 1.290  0.788  -0.085 C7   P4A 7  
P4A C8   C8   C 0 1 N N N -26.469 12.426 9.090  1.546  3.903  0.018  C8   P4A 8  
P4A C12  C12  C 0 1 Y N N -24.178 11.437 12.747 2.168  0.726  -1.165 C12  P4A 9  
P4A C13  C13  C 0 1 Y N N -23.000 10.649 12.992 3.214  -0.172 -1.152 C13  P4A 10 
P4A C14  C14  C 0 1 Y N N -22.901 9.296  12.449 3.392  -1.016 -0.064 C14  P4A 11 
P4A C15  C15  C 0 1 Y N N -23.995 8.757  11.656 2.520  -0.957 1.013  C15  P4A 12 
P4A C16  C16  C 0 1 Y N N -25.173 9.559  11.419 1.475  -0.056 1.009  C16  P4A 13 
P4A C21  C21  C 0 1 Y N N -28.041 12.677 15.332 -2.854 -0.284 0.624  C21  P4A 14 
P4A C22  C22  C 0 1 Y N N -28.023 12.282 16.716 -3.389 -1.560 0.562  C22  P4A 15 
P4A C23  C23  C 0 1 Y N N -27.594 10.955 17.097 -2.872 -2.485 -0.332 C23  P4A 16 
P4A C24  C24  C 0 1 Y N N -27.193 10.022 16.117 -1.818 -2.137 -1.167 C24  P4A 17 
P4A C25  C25  C 0 1 Y N N -27.199 10.389 14.736 -1.283 -0.867 -1.116 C25  P4A 18 
P4A O29  O29  O 0 1 N N N -27.565 10.599 18.412 -3.398 -3.737 -0.391 O29  P4A 19 
P4A O30  O30  O 0 1 N N N -28.449 13.934 15.055 -3.359 0.624  1.500  O30  P4A 20 
P4A O33  O33  O 0 1 N N N -21.749 8.514  12.694 4.424  -1.901 -0.054 O33  P4A 21 
P4A C34  C34  C 0 1 N N N -21.859 7.796  13.963 4.549  -2.739 1.097  C34  P4A 22 
P4A HN1  HN1  H 0 1 N N N -28.791 13.586 10.128 -1.212 4.564  -0.063 HN1  P4A 23 
P4A H8   H8   H 0 1 N N N -27.287 12.431 8.355  1.819  4.063  1.061  H8   P4A 24 
P4A H8A  H8A  H 0 1 N N N -25.855 13.329 8.961  2.341  3.353  -0.485 H8A  P4A 25 
P4A H8B  H8B  H 0 1 N N N -25.845 11.533 8.937  1.405  4.866  -0.472 H8B  P4A 26 
P4A H12  H12  H 0 1 N N N -24.238 12.435 13.155 2.029  1.382  -2.013 H12  P4A 27 
P4A H13  H13  H 0 1 N N N -22.189 11.057 13.577 3.895  -0.220 -1.989 H13  P4A 28 
P4A H15  H15  H 0 1 N N N -23.927 7.760  11.246 2.661  -1.615 1.858  H15  P4A 29 
P4A H16  H16  H 0 1 N N N -25.982 9.152  10.831 0.799  -0.008 1.850  H16  P4A 30 
P4A H22  H22  H 0 1 N N N -28.333 12.983 17.477 -4.208 -1.834 1.209  H22  P4A 31 
P4A H24  H24  H 0 1 N N N -26.882 9.031  16.411 -1.418 -2.862 -1.861 H24  P4A 32 
P4A H25  H25  H 0 1 N N N -26.888 9.661  14.002 -0.466 -0.598 -1.769 H25  P4A 33 
P4A HO29 HO29 H 0 0 N N N -27.558 9.652  18.484 -4.125 -3.829 -1.021 HO29 P4A 34 
P4A HO30 HO30 H 0 0 N N N -28.545 14.422 15.864 -4.081 1.158  1.140  HO30 P4A 35 
P4A H34  H34  H 0 1 N N N -21.887 6.713  13.771 4.686  -2.119 1.984  H34  P4A 36 
P4A H34A H34A H 0 0 N N N -20.991 8.034  14.595 3.647  -3.339 1.208  H34A P4A 37 
P4A H34B H34B H 0 0 N N N -22.782 8.101  14.477 5.410  -3.395 0.976  H34B P4A 38 
# 
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 
P4A N1  N2   SING Y N 1  
P4A N1  C5   SING Y N 2  
P4A N2  C3   DOUB N N 3  
P4A C3  C4   SING Y N 4  
P4A C3  C6   SING Y N 5  
P4A C4  C5   DOUB N N 6  
P4A C4  C7   SING Y N 7  
P4A C5  C8   SING N N 8  
P4A C6  C21  DOUB N N 9  
P4A C6  C25  SING Y N 10 
P4A C7  C12  DOUB Y N 11 
P4A C7  C16  SING Y N 12 
P4A C12 C13  SING Y N 13 
P4A C13 C14  DOUB N N 14 
P4A C14 C15  SING N N 15 
P4A C14 O33  SING N N 16 
P4A C15 C16  DOUB Y N 17 
P4A C21 C22  SING N N 18 
P4A C21 O30  SING Y N 19 
P4A C22 C23  DOUB N N 20 
P4A C23 C24  SING Y N 21 
P4A C23 O29  SING N N 22 
P4A C24 C25  DOUB Y N 23 
P4A O33 C34  SING N N 24 
P4A N1  HN1  SING N N 25 
P4A C8  H8   SING Y N 26 
P4A C8  H8A  SING N N 27 
P4A C8  H8B  SING Y N 28 
P4A C12 H12  SING N N 29 
P4A C13 H13  SING Y N 30 
P4A C15 H15  SING N N 31 
P4A C16 H16  SING Y N 32 
P4A C22 H22  SING N N 33 
P4A C24 H24  SING N N 34 
P4A C25 H25  SING N N 35 
P4A O29 HO29 SING N N 36 
P4A O30 HO30 SING N N 37 
P4A C34 H34  SING N N 38 
P4A C34 H34A SING N N 39 
P4A C34 H34B SING N N 40 
# 
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 
P4A SMILES           ACDLabs              10.04 Oc3ccc(c2nnc(c2c1ccc(OC)cc1)C)c(O)c3                                                                                     
P4A InChI            InChI                1.02b InChI=1/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)/f/h18H 
P4A InChIKey         InChI                1.02b GSBFARPNIZUMHA-GPQMBLKYCH                                                                                                
P4A SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O                                                                                    
P4A SMILES           CACTVS               3.341 COc1ccc(cc1)c2c(C)[nH]nc2c3ccc(O)cc3O                                                                                    
P4A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC                                                                                  
P4A SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc(cc3)OC                                                                                  
# 
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 
P4A "SYSTEMATIC NAME" ACDLabs              10.04 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol 
P4A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol 
# 
