data_651 # _chem_comp.id 651 _chem_comp.name "(3R)-3-biphenyl-4-yl-1-azabicyclo[2.2.2]octan-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 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 2010-01-29 _chem_comp.pdbx_modified_date 2011-06-04 _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 279.376 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 651 _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 3ACW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 651 OAA OAA O 0 1 N N N 54.885 12.329 53.337 -2.571 2.082 -0.602 OAA 651 1 651 CAB CAB C 0 1 Y N N 57.711 21.005 53.258 6.165 -0.385 0.126 CAB 651 2 651 CAC CAC C 0 1 Y N N 57.963 20.118 54.306 5.625 0.873 0.321 CAC 651 3 651 CAD CAD C 0 1 Y N N 57.198 20.467 52.080 5.340 -1.464 -0.136 CAD 651 4 651 CAE CAE C 0 1 Y N N 57.693 18.758 54.155 4.258 1.058 0.257 CAE 651 5 651 CAF CAF C 0 1 Y N N 56.911 19.106 51.957 3.973 -1.291 -0.203 CAF 651 6 651 CAG CAG C 0 1 Y N N 56.304 16.320 51.722 1.118 -0.917 -0.339 CAG 651 7 651 CAH CAH C 0 1 Y N N 57.127 15.937 53.896 1.404 1.432 0.121 CAH 651 8 651 CAI CAI C 0 1 Y N N 56.025 14.965 51.570 -0.248 -0.733 -0.403 CAI 651 9 651 CAJ CAJ C 0 1 Y N N 56.835 14.577 53.763 0.036 1.605 0.055 CAJ 651 10 651 CAK CAK C 0 1 N N N 58.267 11.677 51.854 -2.614 -1.102 1.388 CAK 651 11 651 CAL CAL C 0 1 N N N 56.710 10.216 52.966 -4.433 0.548 0.967 CAL 651 12 651 CAM CAM C 0 1 N N N 57.706 11.078 50.568 -3.192 -1.972 0.268 CAM 651 13 651 CAN CAN C 0 1 N N N 55.958 9.854 51.687 -4.960 -0.368 -0.142 CAN 651 14 651 CAO CAO C 0 1 N N N 55.575 12.165 51.045 -2.868 -0.199 -1.351 CAO 651 15 651 CAP CAP C 0 1 Y N N 57.149 18.210 52.994 3.423 -0.026 -0.006 CAP 651 16 651 CAQ CAQ C 0 1 Y N N 56.870 16.853 52.877 1.953 0.167 -0.076 CAQ 651 17 651 CAR CAR C 0 1 Y N N 56.299 14.052 52.585 -0.789 0.525 -0.206 CAR 651 18 651 CAS CAS C 0 1 N N N 57.138 11.677 52.878 -2.913 0.370 1.076 CAS 651 19 651 NAT NAT N 0 1 N N N 56.247 10.896 50.686 -3.839 -1.113 -0.732 NAT 651 20 651 CAU CAU C 0 1 N N R 55.984 12.584 52.456 -2.281 0.721 -0.277 CAU 651 21 651 HOAA HOAA H 0 0 N N N 55.121 12.584 54.221 -2.209 2.369 -1.452 HOAA 651 22 651 HAB HAB H 0 1 N N N 57.905 22.063 53.356 7.235 -0.524 0.173 HAB 651 23 651 HAC HAC H 0 1 N N N 58.368 20.486 55.237 6.273 1.713 0.525 HAC 651 24 651 HAD HAD H 0 1 N N N 57.017 21.120 51.239 5.768 -2.444 -0.288 HAD 651 25 651 HAE HAE H 0 1 N N N 57.917 18.096 54.979 3.838 2.041 0.410 HAE 651 26 651 HAF HAF H 0 1 N N N 56.493 18.739 51.031 3.330 -2.134 -0.407 HAF 651 27 651 HAG HAG H 0 1 N N N 56.071 16.989 50.907 1.539 -1.901 -0.489 HAG 651 28 651 HAH HAH H 0 1 N N N 57.566 16.290 54.818 2.046 2.275 0.325 HAH 651 29 651 HAI HAI H 0 1 N N N 55.587 14.615 50.647 -0.897 -1.572 -0.607 HAI 651 30 651 HAJ HAJ H 0 1 N N N 57.029 13.914 54.593 -0.391 2.585 0.207 HAJ 651 31 651 HAK HAK H 0 1 N N N 59.112 11.074 52.218 -3.075 -1.375 2.337 HAK 651 32 651 HAKA HAKA H 0 0 N N N 58.619 12.704 51.674 -1.536 -1.251 1.447 HAKA 651 33 651 HAL HAL H 0 1 N N N 56.054 10.072 53.837 -4.662 1.585 0.724 HAL 651 34 651 HALA HALA H 0 0 N N N 57.597 9.574 53.071 -4.901 0.280 1.914 HALA 651 35 651 HAM HAM H 0 1 N N N 57.920 11.756 49.729 -2.388 -2.538 -0.204 HAM 651 36 651 HAMA HAMA H 0 0 N N N 58.180 10.102 50.386 -3.926 -2.662 0.685 HAMA 651 37 651 HAN HAN H 0 1 N N N 56.292 8.873 51.318 -5.682 -1.069 0.277 HAN 651 38 651 HANA HANA H 0 0 N N N 54.877 9.810 51.885 -5.442 0.234 -0.912 HANA 651 39 651 HAO HAO H 0 1 N N N 55.870 12.949 50.332 -2.068 -0.778 -1.812 HAO 651 40 651 HAOA HAOA H 0 0 N N N 54.485 12.024 51.008 -3.368 0.401 -2.111 HAOA 651 41 651 HAS HAS H 0 1 N N N 57.461 12.075 53.851 -2.516 1.008 1.865 HAS 651 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 651 OAA CAU SING N N 1 651 CAB CAC DOUB Y N 2 651 CAB CAD SING Y N 3 651 CAC CAE SING Y N 4 651 CAD CAF DOUB Y N 5 651 CAE CAP DOUB Y N 6 651 CAF CAP SING Y N 7 651 CAG CAI DOUB Y N 8 651 CAG CAQ SING Y N 9 651 CAH CAJ SING Y N 10 651 CAH CAQ DOUB Y N 11 651 CAI CAR SING Y N 12 651 CAJ CAR DOUB Y N 13 651 CAK CAM SING N N 14 651 CAK CAS SING N N 15 651 CAL CAN SING N N 16 651 CAL CAS SING N N 17 651 CAM NAT SING N N 18 651 CAN NAT SING N N 19 651 CAO NAT SING N N 20 651 CAO CAU SING N N 21 651 CAP CAQ SING Y N 22 651 CAR CAU SING N N 23 651 CAS CAU SING N N 24 651 OAA HOAA SING N N 25 651 CAB HAB SING N N 26 651 CAC HAC SING N N 27 651 CAD HAD SING N N 28 651 CAE HAE SING N N 29 651 CAF HAF SING N N 30 651 CAG HAG SING N N 31 651 CAH HAH SING N N 32 651 CAI HAI SING N N 33 651 CAJ HAJ SING N N 34 651 CAK HAK SING N N 35 651 CAK HAKA SING N N 36 651 CAL HAL SING N N 37 651 CAL HALA SING N N 38 651 CAM HAM SING N N 39 651 CAM HAMA SING N N 40 651 CAN HAN SING N N 41 651 CAN HANA SING N N 42 651 CAO HAO SING N N 43 651 CAO HAOA SING N N 44 651 CAS HAS 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 651 SMILES_CANONICAL CACTVS 3.352 "O[C@@]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4" 651 SMILES CACTVS 3.352 "O[C]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4" 651 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccc(cc2)[C@]3(CN4CCC3CC4)O" 651 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)c2ccc(cc2)C3(CN4CCC3CC4)O" 651 InChI InChI 1.03 "InChI=1S/C19H21NO/c21-19(14-20-12-10-18(19)11-13-20)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,21H,10-14H2/t19-/m0/s1" 651 InChIKey InChI 1.03 WPCQYFUQHBLGAX-IBGZPJMESA-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 651 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3R)-3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octan-3-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 651 "Create component" 2010-01-29 PDBJ 651 "Modify aromatic_flag" 2011-06-04 RCSB 651 "Modify descriptor" 2011-06-04 RCSB #