data_308 # _chem_comp.id 308 _chem_comp.name "(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Amantadine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-21 _chem_comp.pdbx_modified_date 2020-06-17 _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 151.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 308 _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 3C9J _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 308 N1 N1 N 0 1 N N N -14.735 14.685 -1.856 2.693 0.000 -0.064 N1 308 1 308 C10 C10 C 0 1 N N N -14.859 14.348 -3.353 1.224 0.000 -0.032 C10 308 2 308 C7 C7 C 0 1 N N N -16.099 13.385 -3.659 0.700 -1.273 -0.699 C7 308 3 308 C1 C1 C 0 1 N N N -16.190 12.836 -5.144 -0.830 -1.273 -0.666 C1 308 4 308 C8 C8 C 0 1 N N N -15.095 15.549 -4.310 0.745 0.050 1.420 C8 308 5 308 C5 C5 C 0 1 N N N -15.240 15.058 -5.832 -0.784 0.050 1.453 C5 308 6 308 C6 C6 C 0 1 N N N -16.364 13.977 -6.137 -1.309 -1.224 0.786 C6 308 7 308 C4 C4 C 0 1 N N N -13.846 14.474 -6.194 -1.311 1.273 0.700 C4 308 8 308 C9 C9 C 0 1 N N N -13.466 13.856 -3.751 0.698 1.224 -0.785 C9 308 9 308 C3 C3 C 0 1 N N N -13.637 13.266 -5.221 -0.831 1.224 -0.752 C3 308 10 308 C2 C2 C 0 1 N N N -14.816 12.221 -5.486 -1.356 -0.050 -1.419 C2 308 11 308 HN1 HN1 H 0 1 N N N -14.708 13.838 -1.324 3.064 0.831 0.371 HN1 308 12 308 HN1A HN1A H 0 0 N N N -13.894 15.203 -1.700 3.064 -0.831 0.371 HN1A 308 13 308 H7 H7 H 0 1 N N N -16.015 12.516 -2.990 1.041 -1.309 -1.733 H7 308 14 308 H7A H7A H 0 1 N N N -17.002 13.993 -3.503 1.075 -2.145 -0.162 H7A 308 15 308 H1 H1 H 0 1 N N N -17.032 12.131 -5.207 -1.203 -2.181 -1.141 H1 308 16 308 H8 H8 H 0 1 N N N -16.019 16.066 -4.012 1.120 -0.822 1.957 H8 308 17 308 H8A H8A H 0 1 N N N -14.230 16.225 -4.242 1.119 0.957 1.895 H8A 308 18 308 H5 H5 H 0 1 N N N -15.562 15.921 -6.433 -1.125 0.085 2.487 H5 308 19 308 H6 H6 H 0 1 N N N -16.258 13.602 -7.166 -2.398 -1.224 0.809 H6 308 20 308 H6A H6A H 0 1 N N N -17.364 14.424 -6.038 -0.934 -2.095 1.322 H6A 308 21 308 H4 H4 H 0 1 N N N -13.821 14.142 -7.242 -2.400 1.273 0.723 H4 308 22 308 H4A H4A H 0 1 N N N -13.049 15.225 -6.088 -0.937 2.181 1.175 H4A 308 23 308 H9 H9 H 0 1 N N N -12.740 14.682 -3.741 1.072 2.131 -0.310 H9 308 24 308 H9A H9A H 0 1 N N N -13.082 13.101 -3.049 1.039 1.188 -1.819 H9A 308 25 308 H3 H3 H 0 1 N N N -12.720 12.680 -5.383 -1.206 2.095 -1.288 H3 308 26 308 H2 H2 H 0 1 N N N -14.655 11.334 -4.856 -1.015 -0.085 -2.454 H2 308 27 308 H2A H2A H 0 1 N N N -14.810 11.948 -6.552 -2.445 -0.050 -1.396 H2A 308 28 # # 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 308 N1 C10 SING N N 1 308 C10 C7 SING N N 2 308 C10 C8 SING N N 3 308 C10 C9 SING N N 4 308 C7 C1 SING N N 5 308 C1 C6 SING N N 6 308 C1 C2 SING N N 7 308 C8 C5 SING N N 8 308 C5 C6 SING N N 9 308 C5 C4 SING N N 10 308 C4 C3 SING N N 11 308 C9 C3 SING N N 12 308 C3 C2 SING N N 13 308 N1 HN1 SING N N 14 308 N1 HN1A SING N N 15 308 C7 H7 SING N N 16 308 C7 H7A SING N N 17 308 C1 H1 SING N N 18 308 C8 H8 SING N N 19 308 C8 H8A SING N N 20 308 C5 H5 SING N N 21 308 C6 H6 SING N N 22 308 C6 H6A SING N N 23 308 C4 H4 SING N N 24 308 C4 H4A SING N N 25 308 C9 H9 SING N N 26 308 C9 H9A SING N N 27 308 C3 H3 SING N N 28 308 C2 H2 SING N N 29 308 C2 H2A SING N N 30 # # 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 308 SMILES ACDLabs 10.04 "NC12CC3CC(C1)CC(C2)C3" 308 SMILES_CANONICAL CACTVS 3.341 "NC12CC3CC(CC(C3)C1)C2" 308 SMILES CACTVS 3.341 "NC12CC3CC(CC(C3)C1)C2" 308 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C2CC3CC1CC(C2)(C3)N" 308 SMILES "OpenEye OEToolkits" 1.5.0 "C1C2CC3CC1CC(C2)(C3)N" 308 InChI InChI 1.03 "InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/t7-,8+,9-,10-" 308 InChIKey InChI 1.03 DKNWSYNQZKUICI-CHIWXEEVSA-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 308 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine" 308 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 adamantan-1-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 308 "Create component" 2008-02-21 RCSB 308 "Modify descriptor" 2011-06-04 RCSB 308 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 308 _pdbx_chem_comp_synonyms.name Amantadine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##