data_0Q1 # _chem_comp.id 0Q1 _chem_comp.name "(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-22 _chem_comp.pdbx_modified_date 2012-10-12 _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 305.370 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0Q1 _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 4GPJ _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 0Q1 CAU CAU C 0 1 N N N 32.922 14.888 -1.077 4.426 1.596 0.786 CAU DRG 1 0Q1 CAT CAT C 0 1 Y N N 32.583 16.124 -0.278 4.078 0.168 0.452 CAT DRG 2 0Q1 OAV OAV O 0 1 Y N N 33.589 16.966 0.091 4.878 -0.901 0.562 OAV DRG 3 0Q1 NAW NAW N 0 1 Y N N 32.979 18.038 0.786 4.321 -1.917 0.219 NAW DRG 4 0Q1 CAB CAB C 0 1 Y N N 31.666 17.807 0.806 3.098 -1.695 -0.163 CAB DRG 5 0Q1 CAA CAA C 0 1 N N N 30.759 18.838 1.509 2.105 -2.717 -0.655 CAA DRG 6 0Q1 CAC CAC C 0 1 Y N N 31.361 16.614 0.137 2.883 -0.296 -0.020 CAC DRG 7 0Q1 CAD CAD C 0 1 Y N N 30.099 16.039 -0.119 1.651 0.478 -0.314 CAD DRG 8 0Q1 CAR CAR C 0 1 Y N N 29.740 15.608 -1.370 0.495 0.262 0.431 CAR DRG 9 0Q1 CAQ CAQ C 0 1 Y N N 28.447 15.083 -1.542 -0.653 0.983 0.156 CAQ DRG 10 0Q1 CAE CAE C 0 1 Y N N 29.171 16.012 0.922 1.647 1.427 -1.334 CAE DRG 11 0Q1 CAF CAF C 0 1 Y N N 27.902 15.473 0.770 0.498 2.142 -1.601 CAF DRG 12 0Q1 CAG CAG C 0 1 Y N N 27.550 15.010 -0.481 -0.653 1.921 -0.862 CAG DRG 13 0Q1 CAH CAH C 0 1 N N N 26.213 14.409 -0.905 -2.018 2.568 -0.960 CAH DRG 14 0Q1 CAI CAI C 0 1 N N N 26.461 13.920 -2.262 -2.715 2.245 0.379 CAI DRG 15 0Q1 CAJ CAJ C 0 1 N N R 27.807 14.524 -2.771 -2.018 0.937 0.809 CAJ DRG 16 0Q1 OAS OAS O 0 1 N N N 28.625 13.523 -3.331 -1.885 0.891 2.231 OAS DRG 17 0Q1 CAK CAK C 0 1 Y N N 27.702 15.603 -3.852 -2.794 -0.257 0.316 CAK DRG 18 0Q1 CAL CAL C 0 1 Y N N 26.940 16.704 -3.550 -3.766 -0.828 1.116 CAL DRG 19 0Q1 CAM CAM C 0 1 Y N N 26.733 17.727 -4.478 -4.477 -1.923 0.664 CAM DRG 20 0Q1 CAN CAN C 0 1 Y N N 27.327 17.636 -5.721 -4.218 -2.447 -0.588 CAN DRG 21 0Q1 CAO CAO C 0 1 Y N N 28.087 16.520 -6.030 -3.246 -1.876 -1.389 CAO DRG 22 0Q1 CAP CAP C 0 1 Y N N 28.271 15.496 -5.099 -2.539 -0.776 -0.939 CAP DRG 23 0Q1 H1 H1 H 0 1 N N N 34.007 14.851 -1.253 5.454 1.645 1.144 H1 DRG 24 0Q1 H2 H2 H 0 1 N N N 32.611 13.993 -0.518 4.321 2.214 -0.106 H2 DRG 25 0Q1 H3 H3 H 0 1 N N N 32.395 14.919 -2.042 3.753 1.961 1.562 H3 DRG 26 0Q1 H4 H4 H 0 1 N N N 31.375 19.656 1.910 1.538 -3.108 0.190 H4 DRG 27 0Q1 H5 H5 H 0 1 N N N 30.037 19.244 0.786 1.423 -2.249 -1.364 H5 DRG 28 0Q1 H6 H6 H 0 1 N N N 30.218 18.349 2.332 2.636 -3.533 -1.145 H6 DRG 29 0Q1 H7 H7 H 0 1 N N N 30.430 15.670 -2.199 0.494 -0.470 1.224 H7 DRG 30 0Q1 H8 H8 H 0 1 N N N 29.450 16.425 1.880 2.542 1.603 -1.912 H8 DRG 31 0Q1 H9 H9 H 0 1 N N N 27.214 15.418 1.601 0.496 2.878 -2.391 H9 DRG 32 0Q1 H10 H10 H 0 1 N N N 25.422 15.174 -0.903 -1.917 3.646 -1.083 H10 DRG 33 0Q1 H11 H11 H 0 1 N N N 25.926 13.583 -0.238 -2.579 2.144 -1.792 H11 DRG 34 0Q1 H12 H12 H 0 1 N N N 25.640 14.233 -2.924 -2.540 3.036 1.108 H12 DRG 35 0Q1 H13 H13 H 0 1 N N N 26.527 12.822 -2.254 -3.783 2.087 0.231 H13 DRG 36 0Q1 H14 H14 H 0 1 N N N 28.733 12.815 -2.706 -2.728 0.904 2.705 H14 DRG 37 0Q1 H15 H15 H 0 1 N N N 26.490 16.781 -2.571 -3.968 -0.419 2.095 H15 DRG 38 0Q1 H16 H16 H 0 1 N N N 26.117 18.578 -4.227 -5.236 -2.370 1.290 H16 DRG 39 0Q1 H17 H17 H 0 1 N N N 27.200 18.427 -6.445 -4.774 -3.303 -0.942 H17 DRG 40 0Q1 H18 H18 H 0 1 N N N 28.544 16.441 -7.005 -3.043 -2.285 -2.367 H18 DRG 41 0Q1 H19 H19 H 0 1 N N N 28.856 14.626 -5.357 -1.780 -0.330 -1.564 H19 DRG 42 # 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 0Q1 CAO CAN DOUB Y N 1 0Q1 CAO CAP SING Y N 2 0Q1 CAN CAM SING Y N 3 0Q1 CAP CAK DOUB Y N 4 0Q1 CAM CAL DOUB Y N 5 0Q1 CAK CAL SING Y N 6 0Q1 CAK CAJ SING N N 7 0Q1 OAS CAJ SING N N 8 0Q1 CAJ CAI SING N N 9 0Q1 CAJ CAQ SING N N 10 0Q1 CAI CAH SING N N 11 0Q1 CAQ CAR DOUB Y N 12 0Q1 CAQ CAG SING Y N 13 0Q1 CAR CAD SING Y N 14 0Q1 CAU CAT SING N N 15 0Q1 CAH CAG SING N N 16 0Q1 CAG CAF DOUB Y N 17 0Q1 CAT OAV SING Y N 18 0Q1 CAT CAC DOUB Y N 19 0Q1 CAD CAC SING N N 20 0Q1 CAD CAE DOUB Y N 21 0Q1 OAV NAW SING Y N 22 0Q1 CAC CAB SING Y N 23 0Q1 CAF CAE SING Y N 24 0Q1 NAW CAB DOUB Y N 25 0Q1 CAB CAA SING N N 26 0Q1 CAU H1 SING N N 27 0Q1 CAU H2 SING N N 28 0Q1 CAU H3 SING N N 29 0Q1 CAA H4 SING N N 30 0Q1 CAA H5 SING N N 31 0Q1 CAA H6 SING N N 32 0Q1 CAR H7 SING N N 33 0Q1 CAE H8 SING N N 34 0Q1 CAF H9 SING N N 35 0Q1 CAH H10 SING N N 36 0Q1 CAH H11 SING N N 37 0Q1 CAI H12 SING N N 38 0Q1 CAI H13 SING N N 39 0Q1 OAS H14 SING N N 40 0Q1 CAL H15 SING N N 41 0Q1 CAM H16 SING N N 42 0Q1 CAN H17 SING N N 43 0Q1 CAO H18 SING N N 44 0Q1 CAP H19 SING N N 45 # 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 0Q1 SMILES ACDLabs 12.01 "n4oc(c(c1cc2c(cc1)CCC2(O)c3ccccc3)c4C)C" 0Q1 InChI InChI 1.03 "InChI=1S/C20H19NO2/c1-13-19(14(2)23-21-13)16-9-8-15-10-11-20(22,18(15)12-16)17-6-4-3-5-7-17/h3-9,12,22H,10-11H2,1-2H3/t20-/m1/s1" 0Q1 InChIKey InChI 1.03 SEOJJNHYXOQNOZ-HXUWFJFHSA-N 0Q1 SMILES_CANONICAL CACTVS 3.370 "Cc1onc(C)c1c2ccc3CC[C@@](O)(c4ccccc4)c3c2" 0Q1 SMILES CACTVS 3.370 "Cc1onc(C)c1c2ccc3CC[C](O)(c4ccccc4)c3c2" 0Q1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)[C@@](CC3)(c4ccccc4)O" 0Q1 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(on1)C)c2ccc3c(c2)C(CC3)(c4ccccc4)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 0Q1 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydro-1H-inden-1-ol" 0Q1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenyl-2,3-dihydroinden-1-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 0Q1 "Create component" 2012-08-22 RCSB 0Q1 "Initial release" 2012-10-12 RCSB #