data_ADM # _chem_comp.id ADM _chem_comp.name ADAMANTANE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 136.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ADM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4CPP _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 ADM C1 C1 C 0 1 N N N 46.264 44.966 15.015 -1.494 0.186 0.268 C1 ADM 1 ADM C2 C2 C 0 1 N N N 44.882 44.328 14.560 -0.689 1.016 1.269 C2 ADM 2 ADM C3 C3 C 0 1 N N N 45.026 43.465 13.261 0.805 0.830 1.001 C3 ADM 3 ADM C4 C4 C 0 1 N N N 45.595 44.356 12.107 1.130 1.291 -0.420 C4 ADM 4 ADM C5 C5 C 0 1 N N N 46.961 44.950 12.549 0.324 0.461 -1.422 C5 ADM 5 ADM C6 C6 C 0 1 N N N 48.001 43.792 12.828 0.689 -1.016 -1.269 C6 ADM 6 ADM C7 C7 C 0 1 N N N 47.444 42.894 14.008 0.364 -1.478 0.152 C7 ADM 7 ADM C8 C8 C 0 1 N N N 47.226 43.791 15.320 -1.130 -1.291 0.420 C8 ADM 8 ADM C9 C9 C 0 1 N N N 46.804 45.857 13.820 -1.170 0.648 -1.154 C9 ADM 9 ADM C10 C10 C 0 1 N N N 46.047 42.287 13.588 1.170 -0.648 1.154 C10 ADM 10 ADM H1 H1 H 0 1 N N N 46.165 45.608 15.920 -2.559 0.319 0.459 H1 ADM 11 ADM H21 1H2 H 0 1 N N N 44.418 43.739 15.385 -0.948 2.069 1.161 H21 ADM 12 ADM H22 2H2 H 0 1 N N N 44.097 45.110 14.438 -0.920 0.688 2.283 H22 ADM 13 ADM H3 H3 H 0 1 N N N 44.040 43.053 12.939 1.379 1.421 1.715 H3 ADM 14 ADM H41 1H4 H 0 1 N N N 45.665 43.803 11.140 0.870 2.344 -0.529 H41 ADM 15 ADM H42 2H4 H 0 1 N N N 44.874 45.143 11.785 2.194 1.158 -0.611 H42 ADM 16 ADM H5 H5 H 0 1 N N N 47.342 45.586 11.716 0.555 0.789 -2.435 H5 ADM 17 ADM H61 1H6 H 0 1 N N N 48.238 43.199 11.913 1.753 -1.149 -1.461 H61 ADM 18 ADM H62 2H6 H 0 1 N N N 49.027 44.177 13.030 0.115 -1.608 -1.983 H62 ADM 19 ADM H7 H7 H 0 1 N N N 48.176 42.080 14.219 0.624 -2.531 0.261 H7 ADM 20 ADM H81 1H8 H 0 1 N N N 48.193 44.145 15.746 -1.361 -1.619 1.434 H81 ADM 21 ADM H82 2H8 H 0 1 N N N 46.876 43.182 16.186 -1.703 -1.882 -0.292 H82 ADM 22 ADM H91 1H9 H 0 1 N N N 46.164 46.750 13.630 -1.744 0.056 -1.867 H91 ADM 23 ADM H92 2H9 H 0 1 N N N 47.745 46.394 14.079 -1.430 1.701 -1.262 H92 ADM 24 ADM H101 1H10 H 0 0 N N N 45.646 41.585 14.356 0.939 -0.976 2.167 H101 ADM 25 ADM H102 2H10 H 0 0 N N N 46.139 41.565 12.743 2.235 -0.781 0.962 H102 ADM 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 ADM C1 C2 SING N N 1 ADM C1 C8 SING N N 2 ADM C1 C9 SING N N 3 ADM C1 H1 SING N N 4 ADM C2 C3 SING N N 5 ADM C2 H21 SING N N 6 ADM C2 H22 SING N N 7 ADM C3 C4 SING N N 8 ADM C3 C10 SING N N 9 ADM C3 H3 SING N N 10 ADM C4 C5 SING N N 11 ADM C4 H41 SING N N 12 ADM C4 H42 SING N N 13 ADM C5 C6 SING N N 14 ADM C5 C9 SING N N 15 ADM C5 H5 SING N N 16 ADM C6 C7 SING N N 17 ADM C6 H61 SING N N 18 ADM C6 H62 SING N N 19 ADM C7 C8 SING N N 20 ADM C7 C10 SING N N 21 ADM C7 H7 SING N N 22 ADM C8 H81 SING N N 23 ADM C8 H82 SING N N 24 ADM C9 H91 SING N N 25 ADM C9 H92 SING N N 26 ADM C10 H101 SING N N 27 ADM C10 H102 SING N N 28 # 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 ADM SMILES ACDLabs 10.04 "C1C2CC3CC1CC(C2)C3" ADM SMILES_CANONICAL CACTVS 3.341 "C1C2CC3CC1CC(C2)C3" ADM SMILES CACTVS 3.341 "C1C2CC3CC1CC(C2)C3" ADM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C2CC3CC1CC(C2)C3" ADM SMILES "OpenEye OEToolkits" 1.5.0 "C1C2CC3CC1CC(C2)C3" ADM InChI InChI 1.03 "InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+" ADM InChIKey InChI 1.03 ORILYTVJVMAKLC-YNFQOJQRSA-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 ADM "SYSTEMATIC NAME" ACDLabs 10.04 "tricyclo[3.3.1.1~3,7~]decane" ADM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 adamantane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ADM "Create component" 1999-07-08 RCSB ADM "Modify descriptor" 2011-06-04 RCSB #