data_ADO # _chem_comp.id ADO _chem_comp.name ADAMANTANONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O" _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 150.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ADO _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 5CPP _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 ADO C1 C1 C 0 1 N N N 46.461 44.970 15.371 1.282 0.019 -0.612 C1 ADO 1 ADO C2 C2 C 0 1 N N N 45.015 44.776 14.805 -0.000 -0.001 -1.429 C2 ADO 2 ADO C3 C3 C 0 1 N N N 45.025 44.290 13.302 -1.282 -0.015 -0.610 C3 ADO 3 ADO C4 C4 C 0 1 N N N 45.853 45.361 12.428 -1.276 1.229 0.277 C4 ADO 4 ADO C5 C5 C 0 1 N N N 47.287 45.545 12.990 -0.018 1.244 1.145 C5 ADO 5 ADO C6 C6 C 0 1 N N N 48.041 44.131 12.876 -0.000 0.000 2.037 C6 ADO 6 ADO C7 C7 C 0 1 N N N 47.240 43.091 13.752 0.020 -1.243 1.146 C7 ADO 7 ADO C8 C8 C 0 1 N N N 47.219 43.523 15.262 1.277 -1.229 0.278 C8 ADO 8 ADO C9 C9 C 0 1 N N N 47.203 45.979 14.508 1.238 1.268 0.277 C9 ADO 9 ADO C10 C10 C 0 1 N N N 45.716 42.929 13.300 -1.237 -1.269 0.279 C10 ADO 10 ADO O2 O2 O 0 1 N N N 43.984 44.827 15.421 -0.001 -0.001 -2.637 O2 ADO 11 ADO H1 H1 H 0 1 N N N 46.433 45.330 16.410 2.156 0.038 -1.263 H1 ADO 12 ADO H3 H3 H 0 1 N N N 44.016 44.205 12.873 -2.156 -0.034 -1.261 H3 ADO 13 ADO H41 1H4 H 0 1 N N N 45.331 46.329 12.471 -2.158 1.221 0.918 H41 ADO 14 ADO H42 2H4 H 0 1 N N N 45.919 45.002 11.390 -1.293 2.121 -0.348 H42 ADO 15 ADO H5 H5 H 0 1 N N N 47.830 46.319 12.427 -0.039 2.135 1.771 H5 ADO 16 ADO H61 1H6 H 0 1 N N N 49.078 44.217 13.233 0.890 0.014 2.665 H61 ADO 17 ADO H62 2H6 H 0 1 N N N 48.068 43.800 11.827 -0.892 -0.012 2.663 H62 ADO 18 ADO H7 H7 H 0 1 N N N 47.767 42.136 13.610 0.027 -2.134 1.774 H7 ADO 19 ADO H81 1H8 H 0 1 N N N 46.688 42.771 15.864 1.294 -2.121 -0.348 H81 ADO 20 ADO H82 2H8 H 0 1 N N N 48.248 43.610 15.640 2.159 -1.221 0.918 H82 ADO 21 ADO H91 1H9 H 0 1 N N N 48.232 46.051 14.891 2.120 1.288 0.917 H91 ADO 22 ADO H92 2H9 H 0 1 N N N 46.671 46.940 14.565 1.227 2.159 -0.350 H92 ADO 23 ADO H101 1H10 H 0 0 N N N 45.682 42.508 12.285 -1.226 -2.160 -0.348 H101 ADO 24 ADO H102 2H10 H 0 0 N N N 45.198 42.257 14.000 -2.118 -1.289 0.919 H102 ADO 25 # 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 ADO C1 C2 SING N N 1 ADO C1 C8 SING N N 2 ADO C1 C9 SING N N 3 ADO C1 H1 SING N N 4 ADO C2 C3 SING N N 5 ADO C2 O2 DOUB N N 6 ADO C3 C4 SING N N 7 ADO C3 C10 SING N N 8 ADO C3 H3 SING N N 9 ADO C4 C5 SING N N 10 ADO C4 H41 SING N N 11 ADO C4 H42 SING N N 12 ADO C5 C6 SING N N 13 ADO C5 C9 SING N N 14 ADO C5 H5 SING N N 15 ADO C6 C7 SING N N 16 ADO C6 H61 SING N N 17 ADO C6 H62 SING N N 18 ADO C7 C8 SING N N 19 ADO C7 C10 SING N N 20 ADO C7 H7 SING N N 21 ADO C8 H81 SING N N 22 ADO C8 H82 SING N N 23 ADO C9 H91 SING N N 24 ADO C9 H92 SING N N 25 ADO C10 H101 SING N N 26 ADO C10 H102 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 ADO SMILES ACDLabs 10.04 "O=C1C2CC3CC1CC(C2)C3" ADO SMILES_CANONICAL CACTVS 3.341 "O=C1C2CC3CC(C2)CC1C3" ADO SMILES CACTVS 3.341 "O=C1C2CC3CC(C2)CC1C3" ADO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C2CC3CC1CC(C2)C3=O" ADO SMILES "OpenEye OEToolkits" 1.5.0 "C1C2CC3CC1CC(C2)C3=O" ADO InChI InChI 1.03 "InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+" ADO InChIKey InChI 1.03 IYKFYARMMIESOX-SPJNRGJMSA-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 ADO "SYSTEMATIC NAME" ACDLabs 10.04 "(1r,3r,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-2-one" ADO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 adamantan-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ADO "Create component" 1999-07-08 RCSB ADO "Modify descriptor" 2011-06-04 RCSB #