data_19A
# 
_chem_comp.id                                    19A 
_chem_comp.name                                  N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-01-15 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        280.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     19A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2OJG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
19A C1   C1   C 0 1 N N N -9.160  13.415 41.239 2.482  5.867  1.133 C1   19A 1  
19A N2   N2   N 0 1 N N N -10.626 13.263 41.177 1.961  4.738  1.892 N2   19A 2  
19A C3   C3   C 0 1 N N N -11.436 14.225 41.934 1.020  3.876  1.180 C3   19A 3  
19A C4   C4   C 0 1 N N N -11.176 12.224 40.412 2.342  4.492  3.237 C4   19A 4  
19A O5   O5   O 0 1 N N N -10.408 11.485 39.810 3.146  5.230  3.846 O5   19A 5  
19A C6   C6   C 0 1 Y N N -12.664 11.933 40.269 1.788  3.378  3.941 C6   19A 6  
19A C7   C7   C 0 1 Y N N -13.700 12.321 41.096 2.269  2.090  4.017 C7   19A 7  
19A C8   C8   C 0 1 Y N N -14.911 11.823 40.594 1.373  1.356  4.829 C8   19A 8  
19A C9   C9   C 0 1 Y N N -14.592 11.123 39.452 0.372  2.212  5.225 C9   19A 9  
19A N10  N10  N 0 1 Y N N -13.244 11.188 39.259 0.634  3.440  4.678 N10  19A 10 
19A C12  C12  C 0 1 Y N N -16.293 12.005 41.194 1.517  -0.047 5.162 C12  19A 11 
19A N13  N13  N 0 1 Y N N -17.251 11.090 41.127 2.709  -0.642 5.258 N13  19A 12 
19A N14  N14  N 0 1 Y N N -18.384 11.564 41.780 2.393  -1.909 5.578 N14  19A 13 
19A C16  C16  C 0 1 Y N N -18.131 12.785 42.261 1.052  -2.132 5.686 C16  19A 14 
19A C17  C17  C 0 1 Y N N -16.837 13.124 41.933 0.452  -0.928 5.418 C17  19A 15 
19A C18  C18  C 0 1 Y N N -16.183 14.428 42.311 -0.971 -0.737 5.427 C18  19A 16 
19A C19  C19  C 0 1 Y N N -15.487 15.246 41.368 -1.617 -0.361 6.604 C19  19A 17 
19A C20  C20  C 0 1 Y N N -14.896 16.461 41.779 -3.000 -0.177 6.613 C20  19A 18 
19A C21  C21  C 0 1 Y N N -15.005 16.869 43.127 -3.736 -0.369 5.444 C21  19A 19 
19A C22  C22  C 0 1 Y N N -15.696 16.063 44.074 -3.090 -0.745 4.267 C22  19A 20 
19A C23  C23  C 0 1 Y N N -16.280 14.859 43.672 -1.708 -0.929 4.258 C23  19A 21 
19A H11  1H1  H 0 1 N N N -8.751  13.453 40.218 1.871  6.034  0.243 H11  19A 22 
19A H12  2H1  H 0 1 N N N -8.910  14.346 41.769 3.511  5.670  0.822 H12  19A 23 
19A H13  3H1  H 0 1 N N N -8.725  12.559 41.776 2.468  6.773  1.745 H13  19A 24 
19A H31  1H3  H 0 1 N N N -11.639 13.824 42.938 1.517  2.953  0.871 H31  19A 25 
19A H32  2H3  H 0 1 N N N -10.889 15.175 42.022 0.641  4.386  0.290 H32  19A 26 
19A H33  3H3  H 0 1 N N N -12.387 14.396 41.409 0.176  3.623  1.826 H33  19A 27 
19A H7   H7   H 0 1 N N N -13.594 12.916 41.991 3.168  1.725  3.539 H7   19A 28 
19A H9   H9   H 0 1 N N N -15.294 10.607 38.814 -0.502 2.063  5.843 H9   19A 29 
19A HN10 HN10 H 0 0 N N N -12.750 10.761 38.502 0.063  4.265  4.801 HN10 19A 30 
19A HN14 HN14 H 0 0 N N N -19.249 11.071 41.874 3.146  -2.572 5.710 HN14 19A 31 
19A H16  H16  H 0 1 N N N -18.824 13.402 42.814 0.663  -3.108 5.938 H16  19A 32 
19A H19  H19  H 0 1 N N N -15.413 14.934 40.337 -1.057 -0.207 7.524 H19  19A 33 
19A H20  H20  H 0 1 N N N -14.364 17.075 41.067 -3.502 0.115  7.530 H20  19A 34 
19A H21  H21  H 0 1 N N N -14.560 17.801 43.442 -4.813 -0.224 5.451 H21  19A 35 
19A H22  H22  H 0 1 N N N -15.769 16.382 45.103 -3.664 -0.894 3.356 H22  19A 36 
19A H23  H23  H 0 1 N N N -16.807 14.251 44.392 -1.219 -1.221 3.331 H23  19A 37 
# 
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 
19A C1  N2   SING N N 1  
19A C1  H11  SING N N 2  
19A C1  H12  SING N N 3  
19A C1  H13  SING N N 4  
19A N2  C4   SING N N 5  
19A N2  C3   SING N N 6  
19A C3  H31  SING N N 7  
19A C3  H32  SING N N 8  
19A C3  H33  SING N N 9  
19A C4  O5   DOUB N N 10 
19A C4  C6   SING N N 11 
19A C6  N10  SING Y N 12 
19A C6  C7   DOUB Y N 13 
19A C7  C8   SING Y N 14 
19A C7  H7   SING N N 15 
19A C8  C9   DOUB Y N 16 
19A C8  C12  SING N N 17 
19A C9  N10  SING Y N 18 
19A C9  H9   SING N N 19 
19A N10 HN10 SING N N 20 
19A C12 N13  DOUB Y N 21 
19A C12 C17  SING Y N 22 
19A N13 N14  SING Y N 23 
19A N14 C16  SING Y N 24 
19A N14 HN14 SING N N 25 
19A C16 C17  DOUB Y N 26 
19A C16 H16  SING N N 27 
19A C17 C18  SING N N 28 
19A C18 C19  SING Y N 29 
19A C18 C23  DOUB Y N 30 
19A C19 C20  DOUB Y N 31 
19A C19 H19  SING N N 32 
19A C20 C21  SING Y N 33 
19A C20 H20  SING N N 34 
19A C21 C22  DOUB Y N 35 
19A C21 H21  SING N N 36 
19A C22 C23  SING Y N 37 
19A C22 H22  SING N N 38 
19A C23 H23  SING N N 39 
# 
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 
19A SMILES           ACDLabs              10.04 O=C(N(C)C)c3cc(c2nncc2c1ccccc1)cn3                                                                                 
19A InChI            InChI                1.02b InChI=1/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)/f/h18H 
19A InChIKey         InChI                1.02b OPBUUQBZKJSWTN-GPQMBLKYCX                                                                                          
19A SMILES_CANONICAL CACTVS               3.341 CN(C)C(=O)c1[nH]cc(c1)c2n[nH]cc2c3ccccc3                                                                           
19A SMILES           CACTVS               3.341 CN(C)C(=O)c1[nH]cc(c1)c2n[nH]cc2c3ccccc3                                                                           
19A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)c1cc(c[nH]1)c2c(c[nH]n2)c3ccccc3                                                                         
19A SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)C(=O)c1cc(c[nH]1)c2c(c[nH]n2)c3ccccc3                                                                         
# 
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 
19A "SYSTEMATIC NAME" ACDLabs              10.04 N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide 
19A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide 
# 
