data_1U7 # _chem_comp.id 1U7 _chem_comp.name "(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-05 _chem_comp.pdbx_modified_date 2014-05-16 _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 231.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1U7 _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 4KZ9 _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 1U7 C01 C01 C 0 1 N N S 37.561 -19.253 24.810 -2.260 -0.368 -0.002 C01 1U7 1 1U7 C02 C02 C 0 1 N N N 38.455 -19.186 23.529 -3.322 0.638 0.445 C02 1U7 2 1U7 C03 C03 C 0 1 N N N 38.847 -17.795 23.194 -3.208 1.907 -0.403 C03 1U7 3 1U7 C04 C04 C 0 1 N N N 37.644 -16.849 23.087 -1.817 2.518 -0.227 C04 1U7 4 1U7 C05 C05 C 0 1 N N N 36.702 -16.991 24.287 -0.755 1.509 -0.670 C05 1U7 5 1U7 C06 C06 C 0 1 N N S 36.340 -18.419 24.645 -0.871 0.245 0.183 C06 1U7 6 1U7 C07 C07 C 0 1 N N R 35.338 -18.622 25.675 0.188 -0.770 -0.256 C07 1U7 7 1U7 O08 O08 O 0 1 N N N 35.923 -18.021 26.825 0.020 -1.066 -1.644 O08 1U7 8 1U7 C09 C09 C 0 1 Y N N 34.060 -17.895 25.347 1.562 -0.196 -0.025 C09 1U7 9 1U7 C10 C10 C 0 1 Y N N 33.224 -18.379 24.361 1.773 0.698 1.008 C10 1U7 10 1U7 C11 C11 C 0 1 Y N N 31.995 -17.684 24.046 3.034 1.225 1.219 C11 1U7 11 1U7 C12 C12 C 0 1 Y N N 31.669 -16.515 24.709 4.083 0.857 0.398 C12 1U7 12 1U7 C13 C13 C 0 1 Y N N 32.460 -16.028 25.665 3.873 -0.038 -0.634 C13 1U7 13 1U7 C14 C14 C 0 1 Y N N 33.724 -16.758 25.996 2.613 -0.568 -0.842 C14 1U7 14 1U7 C15 C15 C 0 1 N N N 35.064 -20.047 25.949 0.024 -2.052 0.565 C15 1U7 15 1U7 C16 C16 C 0 1 N N N 36.275 -20.941 25.987 -1.394 -2.596 0.376 C16 1U7 16 1U7 N17 N17 N 0 1 N N N 37.267 -20.673 24.950 -2.368 -1.591 0.803 N17 1U7 17 1U7 H1 H1 H 0 1 N N N 38.145 -18.896 25.671 -2.412 -0.612 -1.054 H1 1U7 18 1U7 H2 H2 H 0 1 N N N 37.895 -19.610 22.683 -4.313 0.203 0.317 H2 1U7 19 1U7 H3 H3 H 0 1 N N N 39.365 -19.779 23.700 -3.167 0.888 1.495 H3 1U7 20 1U7 H4 H4 H 0 1 N N N 39.376 -17.801 22.230 -3.365 1.658 -1.452 H4 1U7 21 1U7 H5 H5 H 0 1 N N N 39.520 -17.421 23.979 -3.963 2.626 -0.084 H5 1U7 22 1U7 H6 H6 H 0 1 N N N 38.009 -15.812 23.041 -1.736 3.420 -0.833 H6 1U7 23 1U7 H7 H7 H 0 1 N N N 37.087 -17.083 22.167 -1.661 2.771 0.822 H7 1U7 24 1U7 H8 H8 H 0 1 N N N 37.189 -16.532 25.160 -0.909 1.257 -1.720 H8 1U7 25 1U7 H9 H9 H 0 1 N N N 35.772 -16.449 24.058 0.236 1.944 -0.543 H9 1U7 26 1U7 H10 H10 H 0 1 N N N 35.873 -18.808 23.728 -0.720 0.499 1.232 H10 1U7 27 1U7 H11 H11 H 0 1 N N N 35.331 -18.105 27.563 0.658 -1.704 -1.990 H11 1U7 28 1U7 H12 H12 H 0 1 N N N 33.488 -19.278 23.824 0.953 0.986 1.649 H12 1U7 29 1U7 H13 H13 H 0 1 N N N 31.331 -18.079 23.292 3.198 1.924 2.026 H13 1U7 30 1U7 H14 H14 H 0 1 N N N 30.762 -15.990 24.449 5.068 1.269 0.563 H14 1U7 31 1U7 H15 H15 H 0 1 N N N 32.194 -15.123 26.191 4.693 -0.326 -1.275 H15 1U7 32 1U7 H16 H16 H 0 1 N N N 34.377 -16.371 26.764 2.449 -1.271 -1.646 H16 1U7 33 1U7 H17 H17 H 0 1 N N N 34.561 -20.115 26.925 0.747 -2.795 0.227 H17 1U7 34 1U7 H18 H18 H 0 1 N N N 34.391 -20.420 25.163 0.192 -1.833 1.619 H18 1U7 35 1U7 H19 H19 H 0 1 N N N 35.936 -21.981 25.875 -1.555 -2.831 -0.677 H19 1U7 36 1U7 H20 H20 H 0 1 N N N 36.761 -20.817 26.966 -1.518 -3.500 0.972 H20 1U7 37 1U7 H21 H21 H 0 1 N N N 36.919 -21.016 24.077 -2.266 -1.387 1.786 H21 1U7 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 1U7 C04 C03 SING N N 1 1U7 C04 C05 SING N N 2 1U7 C03 C02 SING N N 3 1U7 C02 C01 SING N N 4 1U7 C11 C10 DOUB Y N 5 1U7 C11 C12 SING Y N 6 1U7 C05 C06 SING N N 7 1U7 C10 C09 SING Y N 8 1U7 C06 C01 SING N N 9 1U7 C06 C07 SING N N 10 1U7 C12 C13 DOUB Y N 11 1U7 C01 N17 SING N N 12 1U7 N17 C16 SING N N 13 1U7 C09 C07 SING N N 14 1U7 C09 C14 DOUB Y N 15 1U7 C13 C14 SING Y N 16 1U7 C07 C15 SING N N 17 1U7 C07 O08 SING N N 18 1U7 C15 C16 SING N N 19 1U7 C01 H1 SING N N 20 1U7 C02 H2 SING N N 21 1U7 C02 H3 SING N N 22 1U7 C03 H4 SING N N 23 1U7 C03 H5 SING N N 24 1U7 C04 H6 SING N N 25 1U7 C04 H7 SING N N 26 1U7 C05 H8 SING N N 27 1U7 C05 H9 SING N N 28 1U7 C06 H10 SING N N 29 1U7 O08 H11 SING N N 30 1U7 C10 H12 SING N N 31 1U7 C11 H13 SING N N 32 1U7 C12 H14 SING N N 33 1U7 C13 H15 SING N N 34 1U7 C14 H16 SING N N 35 1U7 C15 H17 SING N N 36 1U7 C15 H18 SING N N 37 1U7 C16 H19 SING N N 38 1U7 C16 H20 SING N N 39 1U7 N17 H21 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 1U7 SMILES ACDLabs 12.01 "OC2(c1ccccc1)C3C(NCC2)CCCC3" 1U7 InChI InChI 1.03 "InChI=1S/C15H21NO/c17-15(12-6-2-1-3-7-12)10-11-16-14-9-5-4-8-13(14)15/h1-3,6-7,13-14,16-17H,4-5,8-11H2/t13-,14-,15-/m0/s1" 1U7 InChIKey InChI 1.03 JENIXYWBDVSBMO-KKUMJFAQSA-N 1U7 SMILES_CANONICAL CACTVS 3.370 "O[C@@]1(CCN[C@H]2CCCC[C@H]12)c3ccccc3" 1U7 SMILES CACTVS 3.370 "O[C]1(CCN[CH]2CCCC[CH]12)c3ccccc3" 1U7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[C@]2(CCN[C@@H]3[C@@H]2CCCC3)O" 1U7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2(CCNC3C2CCCC3)O" # 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 1U7 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,4aS,8aS)-4-phenyldecahydroquinolin-4-ol" 1U7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R,4aS,8aS)-4-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1U7 "Create component" 2013-06-05 RCSB 1U7 "Initial release" 2014-05-21 RCSB #