data_L47 # _chem_comp.id L47 _chem_comp.name "3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-03-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 314.766 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L47 _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 1YRS _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 L47 C1 C1 C 0 1 Y N N 21.549 16.756 105.711 -3.957 -2.769 0.260 C1 L47 1 L47 C2 C2 C 0 1 Y N N 20.405 16.531 106.571 -2.711 -2.228 0.494 C2 L47 2 L47 C3 C3 C 0 1 Y N N 20.492 15.444 107.524 -2.480 -0.875 0.234 C3 L47 3 L47 C4 C4 C 0 1 Y N N 21.692 14.612 107.566 -3.518 -0.078 -0.257 C4 L47 4 L47 C5 C5 C 0 1 Y N N 22.842 14.836 106.727 -4.759 -0.636 -0.492 C5 L47 5 L47 C6 C6 C 0 1 Y N N 22.742 15.923 105.794 -4.979 -1.976 -0.232 C6 L47 6 L47 C11 C11 C 0 1 N N N 19.360 15.191 108.447 -1.150 -0.289 0.482 C11 L47 7 L47 N12 N12 N 0 1 N N N 18.319 16.004 108.729 -0.830 0.942 0.278 N12 L47 8 L47 N13 N13 N 0 1 N N N 17.513 15.549 109.622 0.493 1.246 0.593 N13 L47 9 L47 C14 C14 C 0 1 N N S 17.931 14.266 110.221 1.159 0.027 1.078 C14 L47 10 L47 C15 C15 C 0 1 N N N 18.915 13.950 109.178 0.049 -1.040 1.016 C15 L47 11 L47 C18 C18 C 0 1 Y N N 17.953 13.810 111.617 2.310 -0.352 0.182 C18 L47 12 L47 C20 C20 C 0 1 N N N 16.399 16.240 109.933 1.069 2.458 0.468 C20 L47 13 L47 C21 C21 C 0 1 N N N 15.176 15.392 110.265 0.267 3.625 -0.049 C21 L47 14 L47 O25 O25 O 0 1 N N N 16.334 17.466 109.850 2.234 2.610 0.773 O25 L47 15 L47 C26 C26 C 0 1 Y N N 19.026 14.315 112.445 2.231 -0.121 -1.180 C26 L47 16 L47 C27 C27 C 0 1 Y N N 19.114 13.994 113.849 3.285 -0.468 -2.004 C27 L47 17 L47 C28 C28 C 0 1 Y N N 18.092 13.128 114.386 4.420 -1.046 -1.470 C28 L47 18 L47 C29 C29 C 0 1 Y N N 17.042 12.590 113.548 4.502 -1.278 -0.105 C29 L47 19 L47 C30 C30 C 0 1 Y N N 16.939 12.920 112.147 3.445 -0.925 0.721 C30 L47 20 L47 CL35 CL35 CL 0 0 N N N 21.632 13.245 108.595 -3.244 1.605 -0.584 CL35 L47 21 L47 O36 O36 O 0 1 N N N 16.137 11.721 114.115 5.618 -1.847 0.423 O36 L47 22 L47 H1 H1 H 0 1 N N N 21.510 17.578 104.977 -4.137 -3.815 0.461 H1 L47 23 L47 H2 H2 H 0 1 N N N 19.503 17.162 106.502 -1.914 -2.849 0.877 H2 L47 24 L47 H5 H5 H 0 1 N N N 23.748 14.210 106.795 -5.561 -0.023 -0.876 H5 L47 25 L47 H6 H6 H 0 1 N N N 23.598 16.122 105.128 -5.953 -2.406 -0.413 H6 L47 26 L47 H14 H14 H 0 1 N N N 17.121 13.575 110.554 1.502 0.165 2.103 H14 L47 27 L47 H151 1H15 H 0 0 N N N 18.529 13.177 108.473 -0.160 -1.437 2.009 H151 L47 28 L47 H152 2H15 H 0 0 N N N 19.783 13.386 109.592 0.332 -1.843 0.334 H152 L47 29 L47 H211 1H21 H 0 0 N N N 14.254 15.963 110.522 0.356 3.673 -1.135 H211 L47 30 L47 H212 2H21 H 0 0 N N N 14.965 14.681 109.431 -0.780 3.496 0.225 H212 L47 31 L47 H213 3H21 H 0 0 N N N 15.419 14.671 111.080 0.646 4.548 0.388 H213 L47 32 L47 H26 H26 H 0 1 N N N 19.797 14.961 111.994 1.344 0.330 -1.599 H26 L47 33 L47 H27 H27 H 0 1 N N N 19.924 14.392 114.482 3.221 -0.287 -3.067 H27 L47 34 L47 H28 H28 H 0 1 N N N 18.113 12.872 115.458 5.243 -1.318 -2.115 H28 L47 35 L47 H30 H30 H 0 1 N N N 16.130 12.514 111.516 3.507 -1.104 1.785 H30 L47 36 L47 H36 H36 H 0 1 N N N 15.447 11.367 113.564 6.218 -1.124 0.652 H36 L47 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 L47 C1 C2 DOUB Y N 1 L47 C1 C6 SING Y N 2 L47 C1 H1 SING N N 3 L47 C2 C3 SING Y N 4 L47 C2 H2 SING N N 5 L47 C3 C4 DOUB Y N 6 L47 C3 C11 SING N N 7 L47 C4 C5 SING Y N 8 L47 C4 CL35 SING N N 9 L47 C5 C6 DOUB Y N 10 L47 C5 H5 SING N N 11 L47 C6 H6 SING N N 12 L47 C11 N12 DOUB N N 13 L47 C11 C15 SING N N 14 L47 N12 N13 SING N N 15 L47 N13 C14 SING N N 16 L47 N13 C20 SING N N 17 L47 C14 C15 SING N N 18 L47 C14 C18 SING N N 19 L47 C14 H14 SING N N 20 L47 C15 H151 SING N N 21 L47 C15 H152 SING N N 22 L47 C18 C26 DOUB Y N 23 L47 C18 C30 SING Y N 24 L47 C20 C21 SING N N 25 L47 C20 O25 DOUB N N 26 L47 C21 H211 SING N N 27 L47 C21 H212 SING N N 28 L47 C21 H213 SING N N 29 L47 C26 C27 SING Y N 30 L47 C26 H26 SING N N 31 L47 C27 C28 DOUB Y N 32 L47 C27 H27 SING N N 33 L47 C28 C29 SING Y N 34 L47 C28 H28 SING N N 35 L47 C29 C30 DOUB Y N 36 L47 C29 O36 SING N N 37 L47 C30 H30 SING N N 38 L47 O36 H36 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 L47 SMILES ACDLabs 10.04 "O=C(N3N=C(c1ccccc1Cl)CC3c2cc(O)ccc2)C" L47 SMILES_CANONICAL CACTVS 3.341 "CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl" L47 SMILES CACTVS 3.341 "CC(=O)N1N=C(C[CH]1c2cccc(O)c2)c3ccccc3Cl" L47 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N1[C@@H](CC(=N1)c2ccccc2Cl)c3cccc(c3)O" L47 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)N1C(CC(=N1)c2ccccc2Cl)c3cccc(c3)O" L47 InChI InChI 1.03 "InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1" L47 InChIKey InChI 1.03 QBZAPFWYAPXRGQ-KRWDZBQOSA-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 L47 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol" L47 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(5S)-3-(2-chlorophenyl)-5-(3-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L47 "Create component" 2005-03-07 RCSB L47 "Modify descriptor" 2011-06-04 RCSB #