data_0GX # _chem_comp.id 0GX _chem_comp.name "{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H28 Br F N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-13 _chem_comp.pdbx_modified_date 2012-03-09 _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 495.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GX _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 3V7T _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 0GX CBD CBD C 0 1 N N N 50.794 -9.351 -7.296 -3.606 5.476 -0.720 CBD 0GX 1 0GX CAT CAT C 0 1 N N N 50.362 -9.900 -5.945 -4.256 4.179 -0.234 CAT 0GX 2 0GX CAS CAS C 0 1 N N N 50.842 -11.341 -5.795 -3.273 3.020 -0.405 CAS 0GX 3 0GX OAR OAR O 0 1 N N N 50.470 -11.835 -4.504 -3.880 1.809 0.050 OAR 0GX 4 0GX CAN CAN C 0 1 Y N N 49.142 -12.115 -4.449 -3.136 0.678 -0.034 CAN 0GX 5 0GX SAO SAO S 0 1 Y N N 48.274 -13.079 -5.536 -1.539 0.612 -0.631 SAO 0GX 6 0GX CAM CAM C 0 1 Y N N 48.271 -11.649 -3.469 -3.556 -0.543 0.350 CAM 0GX 7 0GX BR1 BR1 BR 0 0 N N N 48.834 -10.528 -2.051 -5.278 -0.845 1.071 BR1 0GX 8 0GX CAL CAL C 0 1 Y N N 46.947 -12.078 -3.645 -2.641 -1.551 0.179 CAL 0GX 9 0GX CAP CAP C 0 1 N N N 45.812 -11.697 -2.687 -2.914 -2.987 0.544 CAP 0GX 10 0GX CAK CAK C 0 1 Y N N 46.788 -12.927 -4.745 -1.456 -1.122 -0.355 CAK 0GX 11 0GX CAI CAI C 0 1 N N N 45.473 -13.489 -5.273 -0.336 -1.946 -0.636 CAI 0GX 12 0GX OAJ OAJ O 0 1 N N N 45.074 -13.117 -6.376 -0.329 -3.109 -0.274 OAJ 0GX 13 0GX NAE NAE N 0 1 N N N 44.745 -14.365 -4.576 0.721 -1.442 -1.304 NAE 0GX 14 0GX CAD CAD C 0 1 N N R 43.469 -14.946 -5.002 0.932 -0.050 -1.770 CAD 0GX 15 0GX CAC CAC C 0 1 N N N 43.709 -16.424 -5.364 2.006 0.576 -0.866 CAC 0GX 16 0GX CAG CAG C 0 1 N N N 42.646 -14.850 -3.706 1.538 -0.210 -3.184 CAG 0GX 17 0GX CAH CAH C 0 1 N N N 43.687 -14.843 -2.562 2.211 -1.599 -3.168 CAH 0GX 18 0GX CAA CAA C 0 1 N N S 45.055 -14.933 -3.262 1.951 -2.146 -1.741 CAA 0GX 19 0GX CAF CAF C 0 1 N N N 45.433 -16.415 -3.468 3.096 -1.669 -0.835 CAF 0GX 20 0GX CAB CAB C 0 1 N N N 44.279 -17.186 -4.150 3.323 -0.180 -1.064 CAB 0GX 21 0GX CAU CAU C 0 1 Y N N 44.701 -18.620 -4.501 4.344 0.325 -0.077 CAU 0GX 22 0GX CAZ CAZ C 0 1 Y N N 45.203 -18.955 -5.764 4.105 0.221 1.280 CAZ 0GX 23 0GX CAV CAV C 0 1 Y N N 44.577 -19.603 -3.519 5.524 0.889 -0.530 CAV 0GX 24 0GX FBA FBA F 0 1 N N N 44.093 -19.272 -2.305 5.761 0.988 -1.857 FBA 0GX 25 0GX CAW CAW C 0 1 Y N N 44.947 -20.921 -3.790 6.462 1.353 0.377 CAW 0GX 26 0GX CAX CAX C 0 1 Y N N 45.447 -21.256 -5.048 6.219 1.252 1.734 CAX 0GX 27 0GX CAY CAY C 0 1 Y N N 45.576 -20.274 -6.035 5.041 0.684 2.185 CAY 0GX 28 0GX CBB CBB C 0 1 N N N 46.133 -20.654 -7.410 4.779 0.571 3.665 CBB 0GX 29 0GX NBC NBC N 0 1 N N N 45.098 -20.452 -8.432 5.299 -0.712 4.157 NBC 0GX 30 0GX H1 H1 H 0 1 N N N 50.446 -8.313 -7.399 -2.707 5.673 -0.136 H1 0GX 31 0GX H2 H2 H 0 1 N N N 51.891 -9.378 -7.369 -3.341 5.376 -1.773 H2 0GX 32 0GX H3 H3 H 0 1 N N N 50.358 -9.965 -8.098 -4.307 6.301 -0.599 H3 0GX 33 0GX H4 H4 H 0 1 N N N 50.798 -9.285 -5.144 -4.522 4.278 0.819 H4 0GX 34 0GX H5 H5 H 0 1 N N N 49.265 -9.871 -5.873 -5.155 3.982 -0.818 H5 0GX 35 0GX H6 H6 H 0 1 N N N 50.379 -11.965 -6.574 -3.007 2.921 -1.457 H6 0GX 36 0GX H7 H7 H 0 1 N N N 51.936 -11.376 -5.900 -2.374 3.217 0.180 H7 0GX 37 0GX H8 H8 H 0 1 N N N 45.754 -12.436 -1.874 -3.345 -3.504 -0.313 H8 0GX 38 0GX H9 H9 H 0 1 N N N 46.009 -10.701 -2.263 -1.980 -3.473 0.829 H9 0GX 39 0GX H10 H10 H 0 1 N N N 44.859 -11.680 -3.236 -3.612 -3.023 1.380 H10 0GX 40 0GX H11 H11 H 0 1 N N N 42.999 -14.393 -5.828 0.007 0.525 -1.782 H11 0GX 41 0GX H12 H12 H 0 1 N N N 42.756 -16.883 -5.666 2.142 1.624 -1.133 H12 0GX 42 0GX H13 H13 H 0 1 N N N 44.424 -16.482 -6.198 1.694 0.501 0.176 H13 0GX 43 0GX H14 H14 H 0 1 N N N 42.053 -13.923 -3.694 0.754 -0.177 -3.939 H14 0GX 44 0GX H15 H15 H 0 1 N N N 41.975 -15.716 -3.611 2.279 0.568 -3.369 H15 0GX 45 0GX H16 H16 H 0 1 N N N 43.613 -13.914 -1.978 1.757 -2.249 -3.916 H16 0GX 46 0GX H17 H17 H 0 1 N N N 43.536 -15.707 -1.898 3.282 -1.504 -3.348 H17 0GX 47 0GX H18 H18 H 0 1 N N N 45.835 -14.378 -2.720 1.831 -3.230 -1.730 H18 0GX 48 0GX H19 H19 H 0 1 N N N 45.644 -16.873 -2.490 2.833 -1.844 0.208 H19 0GX 49 0GX H20 H20 H 0 1 N N N 46.330 -16.474 -4.102 4.007 -2.217 -1.079 H20 0GX 50 0GX H21 H21 H 0 1 N N N 43.467 -17.262 -3.412 3.687 -0.015 -2.078 H21 0GX 51 0GX H22 H22 H 0 1 N N N 45.302 -18.196 -6.526 3.186 -0.223 1.633 H22 0GX 52 0GX H23 H23 H 0 1 N N N 44.846 -21.679 -3.028 7.384 1.792 0.025 H23 0GX 53 0GX H24 H24 H 0 1 N N N 45.735 -22.275 -5.260 6.950 1.613 2.442 H24 0GX 54 0GX H25 H25 H 0 1 N N N 46.439 -21.711 -7.402 5.277 1.388 4.186 H25 0GX 55 0GX H26 H26 H 0 1 N N N 47.003 -20.022 -7.640 3.706 0.622 3.848 H26 0GX 56 0GX H27 H27 H 0 1 N N N 45.462 -20.700 -9.330 6.279 -0.812 3.941 H27 0GX 57 0GX H28 H28 H 0 1 N N N 44.307 -21.027 -8.223 5.135 -0.812 5.148 H28 0GX 58 # 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 0GX NBC CBB SING N N 1 0GX CBB CAY SING N N 2 0GX CBD CAT SING N N 3 0GX OAJ CAI DOUB N N 4 0GX CAY CAZ DOUB Y N 5 0GX CAY CAX SING Y N 6 0GX CAT CAS SING N N 7 0GX CAS OAR SING N N 8 0GX CAZ CAU SING Y N 9 0GX SAO CAK SING Y N 10 0GX SAO CAN SING Y N 11 0GX CAC CAD SING N N 12 0GX CAC CAB SING N N 13 0GX CAI CAK SING N N 14 0GX CAI NAE SING N N 15 0GX CAX CAW DOUB Y N 16 0GX CAD NAE SING N N 17 0GX CAD CAG SING N N 18 0GX CAK CAL DOUB Y N 19 0GX NAE CAA SING N N 20 0GX OAR CAN SING N N 21 0GX CAU CAB SING N N 22 0GX CAU CAV DOUB Y N 23 0GX CAN CAM DOUB Y N 24 0GX CAB CAF SING N N 25 0GX CAW CAV SING Y N 26 0GX CAG CAH SING N N 27 0GX CAL CAM SING Y N 28 0GX CAL CAP SING N N 29 0GX CAV FBA SING N N 30 0GX CAM BR1 SING N N 31 0GX CAF CAA SING N N 32 0GX CAA CAH SING N N 33 0GX CBD H1 SING N N 34 0GX CBD H2 SING N N 35 0GX CBD H3 SING N N 36 0GX CAT H4 SING N N 37 0GX CAT H5 SING N N 38 0GX CAS H6 SING N N 39 0GX CAS H7 SING N N 40 0GX CAP H8 SING N N 41 0GX CAP H9 SING N N 42 0GX CAP H10 SING N N 43 0GX CAD H11 SING N N 44 0GX CAC H12 SING N N 45 0GX CAC H13 SING N N 46 0GX CAG H14 SING N N 47 0GX CAG H15 SING N N 48 0GX CAH H16 SING N N 49 0GX CAH H17 SING N N 50 0GX CAA H18 SING N N 51 0GX CAF H19 SING N N 52 0GX CAF H20 SING N N 53 0GX CAB H21 SING N N 54 0GX CAZ H22 SING N N 55 0GX CAW H23 SING N N 56 0GX CAX H24 SING N N 57 0GX CBB H25 SING N N 58 0GX CBB H26 SING N N 59 0GX NBC H27 SING N N 60 0GX NBC H28 SING N N 61 # 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 0GX SMILES ACDLabs 12.01 "Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN" 0GX InChI InChI 1.03 "InChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+" 0GX InChIKey InChI 1.03 SZKGHXMOYDKXPX-OSYLJGHBSA-N 0GX SMILES_CANONICAL CACTVS 3.370 "CCCOc1sc(c(C)c1Br)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(CN)ccc4F" 0GX SMILES CACTVS 3.370 "CCCOc1sc(c(C)c1Br)C(=O)N2[CH]3CC[CH]2CC(C3)c4cc(CN)ccc4F" 0GX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCOc1c(c(c(s1)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br" 0GX SMILES "OpenEye OEToolkits" 1.7.6 "CCCOc1c(c(c(s1)C(=O)N2C3CCC2CC(C3)c4cc(ccc4F)CN)C)Br" # 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 0GX "SYSTEMATIC NAME" ACDLabs 12.01 "{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone" 0GX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R,5S)-3-[5-(aminomethyl)-2-fluoranyl-phenyl]-8-azabicyclo[3.2.1]octan-8-yl]-(4-bromanyl-3-methyl-5-propoxy-thiophen-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0GX "Create component" 2012-01-13 RCSB #