data_HCJ # _chem_comp.id HCJ _chem_comp.name "(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 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 2018-06-25 _chem_comp.pdbx_modified_date 2018-08-24 _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 388.340 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCJ _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 6DUP _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 HCJ CAB C1 C 0 1 N N N 14.477 33.271 28.852 -5.162 1.387 -1.168 CAB HCJ 1 HCJ NAD N1 N 0 1 N N N 14.744 32.407 27.683 -6.117 0.699 -0.282 NAD HCJ 2 HCJ CAI C2 C 0 1 N N N 15.916 32.077 26.985 -7.261 1.166 0.302 CAI HCJ 3 HCJ CAH C3 C 0 1 N N N 15.862 31.222 25.889 -7.990 0.346 1.087 CAH HCJ 4 HCJ CAG C4 C 0 1 N N N 14.640 30.690 25.490 -7.538 -0.984 1.278 CAG HCJ 5 HCJ OAJ O1 O 0 1 N N N 14.591 29.917 24.532 -8.174 -1.754 1.981 OAJ HCJ 6 HCJ NAF N2 N 0 1 N N N 13.465 31.016 26.183 -6.412 -1.391 0.682 NAF HCJ 7 HCJ CAE C5 C 0 1 N N N 13.506 31.881 27.287 -5.703 -0.576 -0.087 CAE HCJ 8 HCJ OAA O2 O 0 1 N N N 12.524 32.374 28.097 -4.556 -0.856 -0.743 OAA HCJ 9 HCJ CAC C6 C 0 1 N N S 13.012 33.628 28.605 -4.099 0.317 -1.475 CAC HCJ 10 HCJ CAK C7 C 0 1 N N N 12.903 34.859 27.708 -2.725 0.762 -0.970 CAK HCJ 11 HCJ OAL O3 O 0 1 N N N 13.662 34.772 26.486 -1.754 -0.236 -1.292 OAL HCJ 12 HCJ CAM C8 C 0 1 Y N N 13.026 34.154 25.450 -0.472 0.005 -0.911 CAM HCJ 13 HCJ CAN C9 C 0 1 Y N N 11.889 33.381 25.669 0.521 -0.923 -1.193 CAN HCJ 14 HCJ CAO C10 C 0 1 Y N N 11.340 32.637 24.630 1.822 -0.681 -0.808 CAO HCJ 15 HCJ CAR C11 C 0 1 Y N N 13.581 34.196 24.172 -0.157 1.182 -0.246 CAR HCJ 16 HCJ CAQ C12 C 0 1 Y N N 13.031 33.455 23.127 1.144 1.433 0.137 CAQ HCJ 17 HCJ CAP C13 C 0 1 Y N N 11.910 32.663 23.358 2.141 0.497 -0.135 CAP HCJ 18 HCJ CAS C14 C 0 1 Y N N 11.381 31.857 22.353 3.542 0.763 0.276 CAS HCJ 19 HCJ CAT C15 C 0 1 Y N N 10.425 30.896 22.676 4.539 -0.171 0.005 CAT HCJ 20 HCJ CAX C16 C 0 1 Y N N 11.790 32.007 21.030 3.865 1.950 0.930 CAX HCJ 21 HCJ CAW C17 C 0 1 Y N N 11.233 31.197 20.046 5.171 2.195 1.305 CAW HCJ 22 HCJ CAV C18 C 0 1 Y N N 10.275 30.243 20.382 6.157 1.264 1.033 CAV HCJ 23 HCJ CAU C19 C 0 1 Y N N 9.858 30.077 21.703 5.840 0.081 0.389 CAU HCJ 24 HCJ CAY C20 C 0 1 N N N 8.802 29.034 22.101 6.920 -0.928 0.097 CAY HCJ 25 HCJ FBA F1 F 0 1 N N N 9.227 28.277 23.111 6.616 -2.135 0.736 FBA HCJ 26 HCJ FBB F2 F 0 1 N N N 8.513 28.235 21.077 7.000 -1.139 -1.284 FBB HCJ 27 HCJ FAZ F3 F 0 1 N N N 7.675 29.635 22.473 8.147 -0.448 0.567 FAZ HCJ 28 HCJ H1 H1 H 0 1 N N N 14.608 32.726 29.798 -5.655 1.710 -2.084 H1 HCJ 29 HCJ H2 H2 H 0 1 N N N 15.118 34.165 28.852 -4.712 2.238 -0.656 H2 HCJ 30 HCJ H3 H3 H 0 1 N N N 16.864 32.488 27.300 -7.578 2.185 0.138 H3 HCJ 31 HCJ H4 H4 H 0 1 N N N 16.764 30.972 25.350 -8.897 0.695 1.559 H4 HCJ 32 HCJ H5 H5 H 0 1 N N N 12.536 33.852 29.571 -4.065 0.111 -2.544 H5 HCJ 33 HCJ H6 H6 H 0 1 N N N 13.261 35.731 28.275 -2.450 1.703 -1.446 H6 HCJ 34 HCJ H7 H7 H 0 1 N N N 11.844 35.002 27.446 -2.761 0.898 0.111 H7 HCJ 35 HCJ H8 H8 H 0 1 N N N 11.432 33.359 26.648 0.273 -1.836 -1.714 H8 HCJ 36 HCJ H9 H9 H 0 1 N N N 10.463 32.033 24.810 2.594 -1.404 -1.027 H9 HCJ 37 HCJ H10 H10 H 0 1 N N N 14.449 34.811 23.989 -0.931 1.903 -0.028 H10 HCJ 38 HCJ H11 H11 H 0 1 N N N 13.473 33.495 22.142 1.388 2.347 0.658 H11 HCJ 39 HCJ H12 H12 H 0 1 N N N 10.117 30.784 23.705 4.295 -1.092 -0.505 H12 HCJ 40 HCJ H13 H13 H 0 1 N N N 12.533 32.746 20.770 3.096 2.678 1.142 H13 HCJ 41 HCJ H14 H14 H 0 1 N N N 11.544 31.308 19.018 5.424 3.117 1.807 H14 HCJ 42 HCJ H15 H15 H 0 1 N N N 9.849 29.622 19.608 7.177 1.459 1.328 H15 HCJ 43 # 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 HCJ CAW CAV DOUB Y N 1 HCJ CAW CAX SING Y N 2 HCJ CAV CAU SING Y N 3 HCJ CAX CAS DOUB Y N 4 HCJ FBB CAY SING N N 5 HCJ CAU CAY SING N N 6 HCJ CAU CAT DOUB Y N 7 HCJ CAY FAZ SING N N 8 HCJ CAY FBA SING N N 9 HCJ CAS CAT SING Y N 10 HCJ CAS CAP SING N N 11 HCJ CAQ CAP DOUB Y N 12 HCJ CAQ CAR SING Y N 13 HCJ CAP CAO SING Y N 14 HCJ CAR CAM DOUB Y N 15 HCJ OAJ CAG DOUB N N 16 HCJ CAO CAN DOUB Y N 17 HCJ CAM CAN SING Y N 18 HCJ CAM OAL SING N N 19 HCJ CAG CAH SING N N 20 HCJ CAG NAF SING N N 21 HCJ CAH CAI DOUB N N 22 HCJ NAF CAE DOUB N N 23 HCJ OAL CAK SING N N 24 HCJ CAI NAD SING N N 25 HCJ CAE NAD SING N N 26 HCJ CAE OAA SING N N 27 HCJ NAD CAB SING N N 28 HCJ CAK CAC SING N N 29 HCJ OAA CAC SING N N 30 HCJ CAC CAB SING N N 31 HCJ CAB H1 SING N N 32 HCJ CAB H2 SING N N 33 HCJ CAI H3 SING N N 34 HCJ CAH H4 SING N N 35 HCJ CAC H5 SING N N 36 HCJ CAK H6 SING N N 37 HCJ CAK H7 SING N N 38 HCJ CAN H8 SING N N 39 HCJ CAO H9 SING N N 40 HCJ CAR H10 SING N N 41 HCJ CAQ H11 SING N N 42 HCJ CAT H12 SING N N 43 HCJ CAX H13 SING N N 44 HCJ CAW H14 SING N N 45 HCJ CAV H15 SING N N 46 # 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 HCJ SMILES ACDLabs 12.01 "C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O" HCJ InChI InChI 1.03 "InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1" HCJ InChIKey InChI 1.03 AYYWUDDPGRDIQB-KRWDZBQOSA-N HCJ SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2ccc(OC[C@@H]3CN4C=CC(=O)N=C4O3)cc2" HCJ SMILES CACTVS 3.385 "FC(F)(F)c1cccc(c1)c2ccc(OC[CH]3CN4C=CC(=O)N=C4O3)cc2" HCJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OC[C@@H]3CN4C=CC(=O)N=C4O3" HCJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OCC3CN4C=CC(=O)N=C4O3" # 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 HCJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one" HCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-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 HCJ "Create component" 2018-06-25 RCSB HCJ "Initial release" 2018-08-29 RCSB #