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 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 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 Y 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 Y 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 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" 19A InChI InChI 1.03 "InChI=1S/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)" 19A InChIKey InChI 1.03 OPBUUQBZKJSWTN-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 19A "Create component" 2007-01-15 RCSB 19A "Modify aromatic_flag" 2011-06-04 RCSB 19A "Modify descriptor" 2011-06-04 RCSB #