data_SVJ # _chem_comp.id SVJ _chem_comp.name "(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-11 _chem_comp.pdbx_modified_date 2020-07-17 _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 140.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SVJ _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 5RA5 _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 SVJ N1 N1 N 0 1 N N N 31.011 112.572 23.454 -2.049 -0.001 0.733 N1 SVJ 1 SVJ C4 C1 C 0 1 N N R 27.879 112.609 24.746 0.533 1.163 -0.112 C4 SVJ 2 SVJ C5 C2 C 0 1 N N N 28.964 111.581 24.454 -0.768 1.268 -0.924 C5 SVJ 3 SVJ C6 C3 C 0 1 N N R 29.749 111.841 23.138 -1.613 0.017 -0.669 C6 SVJ 4 SVJ C7 C4 C 0 1 N N N 28.992 112.707 22.112 -0.784 -1.236 -0.962 C7 SVJ 5 SVJ N N2 N 0 1 N N N 27.066 112.746 23.503 1.304 0.005 -0.638 N SVJ 6 SVJ C C5 C 0 1 N N N 25.725 113.374 23.736 2.676 0.004 -0.112 C SVJ 7 SVJ C1 C6 C 0 1 N N S 27.967 113.652 22.715 0.518 -1.172 -0.148 C1 SVJ 8 SVJ C2 C7 C 0 1 N N N 28.589 114.659 23.706 0.149 -0.795 1.306 C2 SVJ 9 SVJ C3 C8 C 0 1 N N N 28.501 113.976 25.023 0.159 0.747 1.329 C3 SVJ 10 SVJ H1 H1 H 0 1 N N N 31.542 112.048 24.120 -2.576 0.829 0.960 H1 SVJ 11 SVJ H2 H2 H 0 1 N N N 31.547 112.688 22.618 -2.582 -0.834 0.936 H2 SVJ 12 SVJ H4 H4 H 0 1 N N N 27.257 112.287 25.594 1.109 2.088 -0.138 H4 SVJ 13 SVJ H5 H5 H 0 1 N N N 28.491 110.590 24.384 -1.322 2.153 -0.612 H5 SVJ 14 SVJ H6 H6 H 0 1 N N N 29.679 111.587 25.290 -0.531 1.341 -1.985 H6 SVJ 15 SVJ H7 H7 H 0 1 N N N 29.992 110.873 22.675 -2.488 0.032 -1.320 H7 SVJ 16 SVJ H8 H8 H 0 1 N N N 28.470 112.035 21.414 -1.349 -2.124 -0.677 H8 SVJ 17 SVJ H9 H9 H 0 1 N N N 29.730 113.308 21.560 -0.548 -1.277 -2.025 H9 SVJ 18 SVJ H11 H11 H 0 1 N N N 25.092 112.685 24.315 2.648 -0.060 0.975 H11 SVJ 19 SVJ H12 H12 H 0 1 N N N 25.852 114.312 24.296 3.218 -0.854 -0.513 H12 SVJ 20 SVJ H13 H13 H 0 1 N N N 25.247 113.586 22.768 3.180 0.923 -0.410 H13 SVJ 21 SVJ H14 H14 H 0 1 N N N 27.409 114.180 21.928 1.088 -2.099 -0.211 H14 SVJ 22 SVJ H15 H15 H 0 1 N N N 29.637 114.868 23.444 -0.843 -1.172 1.555 H15 SVJ 23 SVJ H16 H16 H 0 1 N N N 28.019 115.600 23.716 0.891 -1.190 2.000 H16 SVJ 24 SVJ H17 H17 H 0 1 N N N 29.503 113.858 25.461 0.900 1.121 2.036 H17 SVJ 25 SVJ H18 H18 H 0 1 N N N 27.866 114.553 25.711 -0.833 1.120 1.586 H18 SVJ 26 # # 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 SVJ C7 C1 SING N N 1 SVJ C7 C6 SING N N 2 SVJ C1 N SING N N 3 SVJ C1 C2 SING N N 4 SVJ C6 N1 SING N N 5 SVJ C6 C5 SING N N 6 SVJ N C SING N N 7 SVJ N C4 SING N N 8 SVJ C2 C3 SING N N 9 SVJ C5 C4 SING N N 10 SVJ C4 C3 SING N N 11 SVJ N1 H1 SING N N 12 SVJ N1 H2 SING N N 13 SVJ C4 H4 SING N N 14 SVJ C5 H5 SING N N 15 SVJ C5 H6 SING N N 16 SVJ C6 H7 SING N N 17 SVJ C7 H8 SING N N 18 SVJ C7 H9 SING N N 19 SVJ C H11 SING N N 20 SVJ C H12 SING N N 21 SVJ C H13 SING N N 22 SVJ C1 H14 SING N N 23 SVJ C2 H15 SING N N 24 SVJ C2 H16 SING N N 25 SVJ C3 H17 SING N N 26 SVJ C3 H18 SING N N 27 # # 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 SVJ InChI InChI 1.03 "InChI=1S/C8H16N2/c1-10-7-2-3-8(10)5-6(9)4-7/h6-8H,2-5,9H2,1H3/t6-,7+,8-" SVJ InChIKey InChI 1.03 HJGMRAKQWLKWMH-RNLVFQAGSA-N SVJ SMILES_CANONICAL CACTVS 3.385 "CN1[C@H]2CC[C@@H]1C[C@H](N)C2" SVJ SMILES CACTVS 3.385 "CN1[CH]2CC[CH]1C[CH](N)C2" SVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1[C@@H]2CC[C@H]1CC(C2)N" SVJ SMILES "OpenEye OEToolkits" 2.0.6 "CN1C2CCC1CC(C2)N" # _pdbx_chem_comp_identifier.comp_id SVJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{S},5~{R})-8-methyl-8-azabicyclo[3.2.1]octan-3-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SVJ "Create component" 2020-03-11 RCSB SVJ "Initial release" 2020-07-22 RCSB ##