data_OJ8 # _chem_comp.id OJ8 _chem_comp.name "(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-31 _chem_comp.pdbx_modified_date 2011-07-01 _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 398.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJ8 _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 3OJ8 _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 OJ8 C12 C12 C 0 1 N N S 26.735 -46.375 41.705 0.626 -2.007 -0.638 C12 OJ8 1 OJ8 C13 C13 C 0 1 N N S 27.239 -44.914 41.641 2.052 -2.508 -0.402 C13 OJ8 2 OJ8 O14 O14 O 0 1 N N N 26.614 -44.216 40.585 2.029 -3.595 0.525 O14 OJ8 3 OJ8 C15 C15 C 0 1 Y N N 28.777 -44.732 41.354 2.891 -1.388 0.157 C15 OJ8 4 OJ8 CAB CAB C 0 1 Y N N 24.197 -54.595 36.857 -6.593 3.513 -0.430 CAB OJ8 5 OJ8 CAC CAC C 0 1 Y N N 33.579 -45.892 37.486 7.347 3.005 -0.612 CAC OJ8 6 OJ8 CAD CAD C 0 1 Y N N 23.792 -53.239 36.860 -5.256 3.160 -0.451 CAD OJ8 7 OJ8 CAE CAE C 0 1 Y N N 24.803 -55.207 37.988 -7.560 2.556 -0.185 CAE OJ8 8 OJ8 CAF CAF C 0 1 Y N N 32.372 -46.685 37.549 6.909 2.927 0.703 CAF OJ8 9 OJ8 CAG CAG C 0 1 Y N N 33.759 -44.792 38.371 6.790 2.172 -1.564 CAG OJ8 10 OJ8 CAH CAH C 0 1 Y N N 24.022 -52.499 38.060 -4.884 1.849 -0.228 CAH OJ8 11 OJ8 CAI CAI C 0 1 Y N N 25.035 -54.468 39.178 -7.193 1.243 0.038 CAI OJ8 12 OJ8 CAJ CAJ C 0 1 Y N N 31.378 -46.387 38.561 5.920 2.011 1.017 CAJ OJ8 13 OJ8 CAK CAK C 0 1 Y N N 26.471 -50.813 39.518 -3.424 -0.212 1.408 CAK OJ8 14 OJ8 CAL CAL C 0 1 Y N N 27.090 -49.510 39.532 -2.081 -0.506 1.498 CAL OJ8 15 OJ8 CAM CAM C 0 1 Y N N 30.858 -44.119 41.443 3.725 0.054 1.520 CAM OJ8 16 OJ8 CAN CAN C 0 1 Y N N 24.746 -50.127 41.196 -3.540 -1.447 -0.642 CAN OJ8 17 OJ8 CAO CAO C 0 1 N N N 24.732 -47.833 42.177 -1.570 -2.559 -1.655 CAO OJ8 18 OJ8 CAP CAP C 0 1 N N N 25.172 -46.410 41.817 -0.232 -3.143 -1.207 CAP OJ8 19 OJ8 CAQ CAQ C 0 1 N N N 27.120 -47.147 40.454 0.012 -1.558 0.687 CAQ OJ8 20 OJ8 NAR NAR N 0 1 Y N N 32.831 -44.545 39.294 5.850 1.308 -1.241 NAR OJ8 21 OJ8 NAS NAS N 0 1 Y N N 29.665 -44.081 42.065 2.839 -0.942 1.382 NAS OJ8 22 OJ8 OAT OAT O 0 1 N N N 24.751 -52.343 40.285 -5.488 -0.405 0.237 OAT OJ8 23 OJ8 OAU OAU O 0 1 Y N N 29.380 -45.279 40.282 3.815 -0.695 -0.521 OAU OJ8 24 OJ8 CAV CAV C 0 1 Y N N 24.619 -53.106 39.188 -5.852 0.886 0.018 CAV OJ8 25 OJ8 CAW CAW C 0 1 Y N N 25.306 -51.076 40.334 -4.162 -0.686 0.333 CAW OJ8 26 OJ8 CAX CAX C 0 1 Y N N 26.492 -48.528 40.402 -1.457 -1.271 0.520 CAX OJ8 27 OJ8 CAY CAY C 0 1 Y N N 25.353 -48.851 41.224 -2.186 -1.738 -0.551 CAY OJ8 28 OJ8 CAZ CAZ C 0 1 Y N N 31.643 -45.283 39.403 5.401 1.201 0.005 CAZ OJ8 29 OJ8 CBA CBA C 0 1 Y N N 30.697 -44.898 40.370 4.346 0.218 0.323 CBA OJ8 30 OJ8 H12 H12 H 0 1 N N N 27.201 -46.836 42.588 0.641 -1.172 -1.338 H12 OJ8 31 OJ8 H13 H13 H 0 1 N Y N 27.004 -44.535 42.647 2.480 -2.845 -1.347 H13 OJ8 32 OJ8 HO14 HO14 H 0 0 N N N 26.935 -43.322 40.561 1.661 -3.367 1.389 HO14 OJ8 33 OJ8 HAB HAB H 0 1 N N N 24.040 -55.185 35.966 -6.882 4.540 -0.600 HAB OJ8 34 OJ8 HAC HAC H 0 1 N N N 34.346 -46.135 36.766 8.115 3.713 -0.888 HAC OJ8 35 OJ8 HAD HAD H 0 1 N N N 23.331 -52.785 35.996 -4.503 3.910 -0.642 HAD OJ8 36 OJ8 HAE HAE H 0 1 N N N 25.090 -56.247 37.942 -8.603 2.835 -0.169 HAE OJ8 37 OJ8 HAF HAF H 0 1 N N N 32.212 -47.492 36.849 7.329 3.567 1.464 HAF OJ8 38 OJ8 HAG HAG H 0 1 N N N 34.636 -44.166 38.295 7.130 2.231 -2.588 HAG OJ8 39 OJ8 HAH HAH H 0 1 N N N 23.735 -51.459 38.106 -3.840 1.573 -0.245 HAH OJ8 40 OJ8 HAI HAI H 0 1 N N N 25.507 -54.919 40.038 -7.949 0.495 0.229 HAI OJ8 41 OJ8 HAJ HAJ H 0 1 N N N 30.480 -46.978 38.666 5.556 1.923 2.030 HAJ OJ8 42 OJ8 HAK HAK H 0 1 N N N 26.879 -51.596 38.896 -3.901 0.385 2.172 HAK OJ8 43 OJ8 HAL HAL H 0 1 N N N 27.953 -49.283 38.924 -1.507 -0.138 2.336 HAL OJ8 44 OJ8 HAM HAM H 0 1 N N N 31.765 -43.619 41.750 3.912 0.623 2.419 HAM OJ8 45 OJ8 HAN HAN H 0 1 N N N 23.889 -50.359 41.812 -4.113 -1.818 -1.479 HAN OJ8 46 OJ8 HAO HAO H 0 1 N N N 23.636 -47.898 42.106 -1.412 -1.926 -2.528 HAO OJ8 47 OJ8 HAOA HAOA H 0 0 N N N 25.056 -48.059 43.204 -2.248 -3.371 -1.918 HAOA OJ8 48 OJ8 HAP HAP H 0 1 N N N 24.841 -45.711 42.599 0.275 -3.594 -2.060 HAP OJ8 49 OJ8 HAPA HAPA H 0 0 N N N 24.725 -46.117 40.856 -0.400 -3.898 -0.439 HAPA OJ8 50 OJ8 HAQ HAQ H 0 1 N N N 26.781 -46.578 39.576 0.142 -2.346 1.429 HAQ OJ8 51 OJ8 HAQA HAQA H 0 0 N N N 28.214 -47.262 40.439 0.518 -0.655 1.029 HAQA OJ8 52 # 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 OJ8 CAQ C12 SING N N 1 OJ8 C13 C12 SING N N 2 OJ8 C12 CAP SING N N 3 OJ8 C12 H12 SING N N 4 OJ8 O14 C13 SING N N 5 OJ8 C15 C13 SING N N 6 OJ8 C13 H13 SING N N 7 OJ8 O14 HO14 SING N N 8 OJ8 OAU C15 SING Y N 9 OJ8 C15 NAS DOUB Y N 10 OJ8 CAB CAD DOUB Y N 11 OJ8 CAB CAE SING Y N 12 OJ8 CAB HAB SING N N 13 OJ8 CAC CAF DOUB Y N 14 OJ8 CAC CAG SING Y N 15 OJ8 CAC HAC SING N N 16 OJ8 CAD CAH SING Y N 17 OJ8 CAD HAD SING N N 18 OJ8 CAE CAI DOUB Y N 19 OJ8 CAE HAE SING N N 20 OJ8 CAF CAJ SING Y N 21 OJ8 CAF HAF SING N N 22 OJ8 CAG NAR DOUB Y N 23 OJ8 CAG HAG SING N N 24 OJ8 CAH CAV DOUB Y N 25 OJ8 CAH HAH SING N N 26 OJ8 CAI CAV SING Y N 27 OJ8 CAI HAI SING N N 28 OJ8 CAJ CAZ DOUB Y N 29 OJ8 CAJ HAJ SING N N 30 OJ8 CAK CAL DOUB Y N 31 OJ8 CAK CAW SING Y N 32 OJ8 CAK HAK SING N N 33 OJ8 CAL CAX SING Y N 34 OJ8 CAL HAL SING N N 35 OJ8 CBA CAM DOUB Y N 36 OJ8 CAM NAS SING Y N 37 OJ8 CAM HAM SING N N 38 OJ8 CAW CAN DOUB Y N 39 OJ8 CAN CAY SING Y N 40 OJ8 CAN HAN SING N N 41 OJ8 CAY CAO SING N N 42 OJ8 CAP CAO SING N N 43 OJ8 CAO HAO SING N N 44 OJ8 CAO HAOA SING N N 45 OJ8 CAP HAP SING N N 46 OJ8 CAP HAPA SING N N 47 OJ8 CAX CAQ SING N N 48 OJ8 CAQ HAQ SING N N 49 OJ8 CAQ HAQA SING N N 50 OJ8 NAR CAZ SING Y N 51 OJ8 CAV OAT SING N N 52 OJ8 OAT CAW SING N N 53 OJ8 OAU CBA SING Y N 54 OJ8 CAX CAY DOUB Y N 55 OJ8 CAZ CBA SING Y N 56 # 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 OJ8 SMILES ACDLabs 12.01 "n5c(c1oc(nc1)C(O)C4Cc3ccc(Oc2ccccc2)cc3CC4)cccc5" OJ8 SMILES_CANONICAL CACTVS 3.370 "O[C@@H]([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c4oc(cn4)c5ccccn5" OJ8 SMILES CACTVS 3.370 "O[CH]([CH]1CCc2cc(Oc3ccccc3)ccc2C1)c4oc(cn4)c5ccccn5" OJ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Oc2ccc3c(c2)CC[C@@H](C3)[C@@H](c4ncc(o4)c5ccccn5)O" OJ8 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)Oc2ccc3c(c2)CCC(C3)C(c4ncc(o4)c5ccccn5)O" OJ8 InChI InChI 1.03 "InChI=1S/C25H22N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19,24,28H,9-10,14H2/t19-,24-/m0/s1" OJ8 InChIKey InChI 1.03 HNDDBEODXBNDLJ-CYFREDJKSA-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 OJ8 "SYSTEMATIC NAME" ACDLabs 12.01 "(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl][5-(pyridin-2-yl)-1,3-oxazol-2-yl]methanol" OJ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OJ8 "Create component" 2010-08-31 RCSB OJ8 "Modify aromatic_flag" 2011-06-04 RCSB OJ8 "Modify descriptor" 2011-06-04 RCSB #