data_GGO # _chem_comp.id GGO _chem_comp.name "(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-02-05 _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 392.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GGO _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 ? _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 GGO C5 C5 C 0 1 N N N 36.019 4.947 63.804 1.895 1.679 -3.421 C5 GGO 1 GGO C6 C6 C 0 1 N N N 36.793 3.736 63.150 3.361 1.538 -3.820 C6 GGO 2 GGO C7 C7 C 0 1 Y N N 38.266 3.584 63.610 3.603 1.815 -5.283 C7 GGO 3 GGO C8 C8 C 0 1 Y N N 38.644 2.755 64.759 3.528 0.758 -6.196 C8 GGO 4 GGO C10 C10 C 0 1 Y N N 40.951 3.370 64.370 4.035 2.284 -7.944 C10 GGO 5 GGO C15 C15 C 0 1 Y N N 39.253 4.270 62.918 3.893 3.111 -5.688 C15 GGO 6 GGO C20 C20 C 0 1 Y N N 30.463 6.397 62.596 1.296 0.778 2.276 C20 GGO 7 GGO C21 C21 C 0 1 Y N N 30.246 7.692 63.109 -0.050 0.898 2.610 C21 GGO 8 GGO C22 C22 C 0 1 Y N N 28.946 8.177 63.179 -0.460 0.684 3.926 C22 GGO 9 GGO C24 C24 C 0 1 Y N N 27.848 7.426 62.739 0.478 0.349 4.903 C24 GGO 10 GGO C26 C26 C 0 1 Y N N 28.005 6.138 62.226 1.826 0.229 4.563 C26 GGO 11 GGO N N N 0 1 N N N 31.110 4.188 64.189 1.992 3.473 1.135 N GGO 12 GGO C C C 0 1 N N S 32.180 5.056 63.827 1.421 2.416 0.297 C GGO 13 GGO C3 C3 C 0 1 N N N 33.517 4.321 63.724 2.014 2.540 -1.105 C3 GGO 14 GGO N4 N4 N 0 1 N N N 34.632 5.174 63.245 1.675 1.436 -2.001 N4 GGO 15 GGO C9 C9 C 0 1 Y N N 39.998 2.642 65.128 3.747 0.992 -7.555 C9 GGO 16 GGO O O O 0 1 N N N 42.286 3.380 64.561 4.275 2.700 -9.218 O GGO 17 GGO C12 C12 C 0 1 N N N 42.735 4.278 63.530 4.507 4.108 -9.009 C12 GGO 18 GGO O13 O13 O 0 1 N N N 41.655 4.768 62.743 4.400 4.506 -7.626 O13 GGO 19 GGO C14 C14 C 0 1 Y N N 40.583 4.149 63.308 4.105 3.316 -7.036 C14 GGO 20 GGO C16 C16 C 0 1 N N N 34.448 6.156 62.260 1.410 0.143 -1.558 C16 GGO 21 GGO O17 O17 O 0 1 N N N 35.327 6.571 61.537 1.333 -0.840 -2.300 O17 GGO 22 GGO C18 C18 C 0 1 N N N 32.998 6.741 62.097 1.094 -0.024 -0.084 C18 GGO 23 GGO C19 C19 C 0 1 N N S 31.855 5.784 62.508 1.739 1.012 0.840 C19 GGO 24 GGO F F F 0 1 N N N 28.779 9.389 63.688 -1.754 0.799 4.251 F GGO 25 GGO F25 F25 F 0 1 N N N 26.613 7.898 62.832 0.085 0.143 6.166 F25 GGO 26 GGO C27 C27 C 0 1 Y N N 29.316 5.647 62.176 2.236 0.444 3.248 C27 GGO 27 GGO F28 F28 F 0 1 N N N 29.476 4.403 61.694 3.533 0.327 2.931 F28 GGO 28 GGO H51 1H5 H 0 1 N N N 35.920 4.743 64.880 1.550 2.698 -3.623 H51 GGO 29 GGO H52 2H5 H 0 1 N N N 36.603 5.853 63.584 1.256 0.986 -3.977 H52 GGO 30 GGO H61 1H6 H 0 1 N N N 36.796 3.888 62.061 3.967 2.236 -3.229 H61 GGO 31 GGO H62 2H6 H 0 1 N N N 36.270 2.822 63.466 3.726 0.534 -3.567 H62 GGO 32 GGO H8 H8 H 0 1 N N N 37.885 2.232 65.321 3.299 -0.250 -5.859 H8 GGO 33 GGO H15 H15 H 0 1 N N N 38.990 4.896 62.079 3.951 3.933 -4.982 H15 GGO 34 GGO H21 H21 H 0 1 N N N 31.076 8.297 63.442 -0.788 1.158 1.856 H21 GGO 35 GGO H26 H26 H 0 1 N N N 27.163 5.553 61.887 2.556 -0.031 5.324 H26 GGO 36 GGO HN1 1HN H 0 1 N N N 31.161 3.985 65.167 2.973 3.628 1.083 HN1 GGO 37 GGO HN2 2HN H 0 1 N N N 30.237 4.632 63.987 1.423 3.849 1.859 HN2 GGO 38 GGO H H H 0 1 N N N 32.285 5.799 64.632 0.334 2.560 0.256 H GGO 39 GGO H31 1H3 H 0 1 N N N 33.395 3.489 63.015 1.668 3.471 -1.572 H31 GGO 40 GGO H32 2H3 H 0 1 N N N 33.780 3.984 64.738 3.111 2.577 -1.064 H32 GGO 41 GGO H9 H9 H 0 1 N N N 40.301 2.023 65.959 3.692 0.183 -8.274 H9 GGO 42 GGO H121 1H12 H 0 0 N N N 43.433 3.738 62.873 5.512 4.355 -9.368 H121 GGO 43 GGO H122 2H12 H 0 0 N N N 43.222 5.137 64.014 3.774 4.675 -9.595 H122 GGO 44 GGO H181 1H18 H 0 0 N N N 32.927 7.637 62.731 0.001 0.007 0.013 H181 GGO 45 GGO H182 2H18 H 0 0 N N N 32.864 6.941 61.024 1.415 -1.030 0.215 H182 GGO 46 GGO H19 H19 H 0 1 N N N 31.808 5.074 61.670 2.828 0.861 0.832 H19 GGO 47 # 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 GGO C5 C6 SING N N 1 GGO C5 N4 SING N N 2 GGO C5 H51 SING N N 3 GGO C5 H52 SING N N 4 GGO C6 C7 SING N N 5 GGO C6 H61 SING N N 6 GGO C6 H62 SING N N 7 GGO C7 C15 SING Y N 8 GGO C7 C8 DOUB Y N 9 GGO C8 C9 SING Y N 10 GGO C8 H8 SING N N 11 GGO C10 C14 SING Y N 12 GGO C10 O SING N N 13 GGO C10 C9 DOUB Y N 14 GGO C15 C14 DOUB Y N 15 GGO C15 H15 SING N N 16 GGO C20 C27 SING Y N 17 GGO C20 C19 SING N N 18 GGO C20 C21 DOUB Y N 19 GGO C21 C22 SING Y N 20 GGO C21 H21 SING N N 21 GGO C22 C24 DOUB Y N 22 GGO C22 F SING N N 23 GGO C24 C26 SING Y N 24 GGO C24 F25 SING N N 25 GGO C26 C27 DOUB Y N 26 GGO C26 H26 SING N N 27 GGO N C SING N N 28 GGO N HN1 SING N N 29 GGO N HN2 SING N N 30 GGO C C19 SING N N 31 GGO C C3 SING N N 32 GGO C H SING N N 33 GGO C3 N4 SING N N 34 GGO C3 H31 SING N N 35 GGO C3 H32 SING N N 36 GGO N4 C16 SING N N 37 GGO C9 H9 SING N N 38 GGO O C12 SING N N 39 GGO C12 O13 SING N N 40 GGO C12 H121 SING N N 41 GGO C12 H122 SING N N 42 GGO O13 C14 SING N N 43 GGO C16 O17 DOUB N N 44 GGO C16 C18 SING N N 45 GGO C18 C19 SING N N 46 GGO C18 H181 SING N N 47 GGO C18 H182 SING N N 48 GGO C19 H19 SING N N 49 GGO C27 F28 SING N N 50 # 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 GGO SMILES ACDLabs 10.04 "Fc1cc(c(F)cc1F)C2CC(=O)N(CC2N)CCc3ccc4OCOc4c3" GGO SMILES_CANONICAL CACTVS 3.341 "N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c4cc(F)c(F)cc4F" GGO SMILES CACTVS 3.341 "N[CH]1CN(CCc2ccc3OCOc3c2)C(=O)C[CH]1c4cc(F)c(F)cc4F" GGO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1CCN3C[C@@H]([C@H](CC3=O)c4cc(c(cc4F)F)F)N)OCO2" GGO SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1CCN3CC(C(CC3=O)c4cc(c(cc4F)F)F)N)OCO2" GGO InChI InChI 1.03 "InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1" GGO InChIKey InChI 1.03 DIRIFWIKLRTNMB-DYVFJYSZSA-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 GGO "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one" GGO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GGO "Create component" 2007-02-05 RCSB GGO "Modify descriptor" 2011-06-04 RCSB #