data_JVN # _chem_comp.id JVN _chem_comp.name "(1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-04 _chem_comp.pdbx_modified_date 2019-11-22 _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 209.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JVN _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 6R9S _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 JVN C1 C1 C 0 1 Y N N 1.429 16.351 20.193 2.906 -0.268 -0.098 C1 JVN 1 JVN C2 C2 C 0 1 Y N N 2.342 16.561 21.223 2.813 1.076 -0.418 C2 JVN 2 JVN C3 C3 C 0 1 Y N N 2.118 15.999 22.476 1.603 1.731 -0.302 C3 JVN 3 JVN C8 C4 C 0 1 N N R -1.166 14.118 21.859 -0.638 -1.083 0.913 C8 JVN 4 JVN C10 C5 C 0 1 N N N -0.912 13.108 23.006 -1.649 -0.121 1.548 C10 JVN 5 JVN C13 C6 C 0 1 N N N -2.113 15.737 23.556 -1.512 -0.706 -1.276 C13 JVN 6 JVN C14 C7 C 0 1 N N S -1.619 14.855 24.726 -2.499 0.342 -0.759 C14 JVN 7 JVN C15 C8 C 0 1 N N R -0.484 13.897 24.282 -1.969 0.977 0.524 C15 JVN 8 JVN O17 O1 O 0 1 N N N -2.720 14.092 25.229 -3.756 -0.282 -0.494 O17 JVN 9 JVN C4 C9 C 0 1 Y N N 1.000 15.191 22.686 0.477 1.041 0.133 C4 JVN 10 JVN C5 C10 C 0 1 Y N N 0.101 14.952 21.629 0.570 -0.306 0.448 C5 JVN 11 JVN C6 C11 C 0 1 Y N N 0.318 15.540 20.387 1.786 -0.957 0.335 C6 JVN 12 JVN F7 F1 F 0 1 N N N 1.645 16.908 18.984 4.089 -0.909 -0.213 F7 JVN 13 JVN N9 N1 N 0 1 N N N 0.767 14.641 23.976 -0.738 1.726 0.255 N9 JVN 14 JVN O12 O2 O 0 1 N N N -2.246 14.988 22.309 -1.252 -1.667 -0.248 O12 JVN 15 JVN H1 H1 H 0 1 N N N 3.224 17.160 21.049 3.687 1.612 -0.758 H1 JVN 16 JVN H2 H2 H 0 1 N N N 2.808 16.188 23.285 1.531 2.779 -0.550 H2 JVN 17 JVN H3 H3 H 0 1 N N N -1.441 13.582 20.939 -0.356 -1.860 1.624 H3 JVN 18 JVN H4 H4 H 0 1 N N N -1.833 12.543 23.212 -2.560 -0.661 1.804 H4 JVN 19 JVN H5 H5 H 0 1 N N N -0.111 12.412 22.716 -1.220 0.326 2.444 H5 JVN 20 JVN H6 H6 H 0 1 N N N -1.393 16.554 23.402 -1.937 -1.209 -2.144 H6 JVN 21 JVN H7 H7 H 0 1 N N N -3.094 16.158 23.821 -0.579 -0.217 -1.560 H7 JVN 22 JVN H8 H8 H 0 1 N N N -1.227 15.513 25.515 -2.632 1.116 -1.515 H8 JVN 23 JVN H9 H9 H 0 1 N N N -0.294 13.177 25.092 -2.722 1.649 0.936 H9 JVN 24 JVN H10 H10 H 0 1 N N N -2.425 13.547 25.949 -4.160 -0.699 -1.268 H10 JVN 25 JVN H11 H11 H 0 1 N N N -0.375 15.367 19.577 1.861 -2.005 0.584 H11 JVN 26 JVN H12 H12 H 0 1 N N N 1.523 14.011 24.156 -0.765 2.691 0.162 H12 JVN 27 # # 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 JVN F7 C1 SING N N 1 JVN C1 C6 DOUB Y N 2 JVN C1 C2 SING Y N 3 JVN C6 C5 SING Y N 4 JVN C2 C3 DOUB Y N 5 JVN C5 C8 SING N N 6 JVN C5 C4 DOUB Y N 7 JVN C8 O12 SING N N 8 JVN C8 C10 SING N N 9 JVN O12 C13 SING N N 10 JVN C3 C4 SING Y N 11 JVN C4 N9 SING N N 12 JVN C10 C15 SING N N 13 JVN C13 C14 SING N N 14 JVN N9 C15 SING N N 15 JVN C15 C14 SING N N 16 JVN C14 O17 SING N N 17 JVN C2 H1 SING N N 18 JVN C3 H2 SING N N 19 JVN C8 H3 SING N N 20 JVN C10 H4 SING N N 21 JVN C10 H5 SING N N 22 JVN C13 H6 SING N N 23 JVN C13 H7 SING N N 24 JVN C14 H8 SING N N 25 JVN C15 H9 SING N N 26 JVN O17 H10 SING N N 27 JVN C6 H11 SING N N 28 JVN N9 H12 SING N N 29 # # 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 JVN InChI InChI 1.03 "InChI=1S/C11H12FNO2/c12-6-1-2-8-7(3-6)11-4-9(13-8)10(14)5-15-11/h1-3,9-11,13-14H,4-5H2/t9-,10-,11-/m1/s1" JVN InChIKey InChI 1.03 HXIPGZKTJOAKDT-GMTAPVOTSA-N JVN SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(F)cc23" JVN SMILES CACTVS 3.385 "O[CH]1CO[CH]2C[CH]1Nc3ccc(F)cc23" JVN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[C@H]3C[C@@H](N2)[C@@H](CO3)O" JVN SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)C3CC(N2)C(CO3)O" # _pdbx_chem_comp_identifier.comp_id JVN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(1~{R},9~{R},10~{S})-4-fluoranyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-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 JVN "Create component" 2019-04-04 EBI JVN "Initial release" 2019-11-27 RCSB ##