data_A0D # _chem_comp.id A0D _chem_comp.name N-adamantan-2-yl-1-ethyl-D-prolinamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PF-877423; (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-19 _chem_comp.pdbx_modified_date 2020-05-26 _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 276.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A0D _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 3LZ6 _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 A0D N1 N1 N 0 1 N N N 2.315 10.655 -1.870 0.097 0.526 0.053 N1 A0D 1 A0D C2 C2 C 0 1 N N N 2.606 10.421 -0.651 -1.103 0.002 -0.266 C2 A0D 2 A0D C3 C3 C 0 1 N N R 3.063 11.580 0.249 -2.339 0.444 0.474 C3 A0D 3 A0D O4 O4 O 0 1 N N N 2.813 9.247 -0.278 -1.188 -0.826 -1.148 O4 A0D 4 A0D N5 N5 N 0 1 N N N 2.896 12.970 -0.328 -3.526 -0.252 -0.069 N5 A0D 5 A0D C6 C6 C 0 1 N N N 3.945 13.669 0.355 -4.638 0.730 0.001 C6 A0D 6 A0D C7 C7 C 0 1 N N N 5.038 12.554 0.350 -3.958 2.064 -0.397 C7 A0D 7 A0D C8 C8 C 0 1 N N N 4.226 11.350 0.903 -2.565 1.952 0.264 C8 A0D 8 A0D C9 C9 C 0 1 N N N 0.591 10.221 -3.604 2.354 1.206 -0.599 C9 A0D 9 A0D C10 C10 C 0 1 N N N 1.627 9.641 -2.644 1.298 0.101 -0.670 C10 A0D 10 A0D C11 C11 C 0 1 N N N 1.300 11.318 -4.532 2.709 1.478 0.864 C11 A0D 11 A0D C12 C12 C 0 1 N N N 2.383 10.711 -5.191 3.263 0.201 1.501 C12 A0D 12 A0D C13 C13 C 0 1 N N N 1.865 9.591 -6.189 4.517 -0.243 0.745 C13 A0D 13 A0D C14 C14 C 0 1 N N N 1.236 8.476 -5.285 4.162 -0.515 -0.718 C14 A0D 14 A0D C15 C15 C 0 1 N N N 2.110 7.941 -4.188 3.105 -1.620 -0.789 C15 A0D 15 A0D C16 C16 C 0 1 N N N 2.519 9.098 -3.311 1.851 -1.176 -0.034 C16 A0D 16 A0D C17 C17 C 0 1 N N N 3.267 10.097 -4.152 2.206 -0.904 1.429 C17 A0D 17 A0D C18 C18 C 0 1 N N N 0.072 9.066 -4.489 3.608 0.762 -1.354 C18 A0D 18 A0D C19 C19 C 0 1 N N N 1.458 13.321 -0.070 -3.837 -1.454 0.717 C19 A0D 19 A0D C20 C20 C 0 1 N N N 1.011 14.440 -1.017 -4.903 -2.277 -0.009 C20 A0D 20 A0D HN1 HN1 H 0 1 N N N 2.559 11.530 -2.288 0.164 1.188 0.758 HN1 A0D 21 A0D H3 H3 H 0 1 N N N 2.313 11.590 1.053 -2.233 0.228 1.537 H3 A0D 22 A0D H6 H6 H 0 1 N N N 4.262 14.584 -0.167 -5.424 0.473 -0.709 H6 A0D 23 A0D H6A H6A H 0 1 N N N 3.660 13.987 1.369 -5.039 0.787 1.013 H6A A0D 24 A0D H7 H7 H 0 1 N N N 5.440 12.364 -0.656 -3.866 2.142 -1.480 H7 A0D 25 A0D H7A H7A H 0 1 N N N 5.900 12.807 0.984 -4.509 2.914 0.006 H7A A0D 26 A0D H8 H8 H 0 1 N N N 4.120 11.361 1.998 -2.558 2.473 1.222 H8 A0D 27 A0D H8A H8A H 0 1 N N N 4.675 10.375 0.664 -1.799 2.361 -0.396 H8A A0D 28 A0D H9 H9 H 0 1 N N N -0.238 10.688 -3.052 1.960 2.115 -1.052 H9 A0D 29 A0D H10 H10 H 0 1 N N N 1.080 8.962 -1.973 1.045 -0.093 -1.713 H10 A0D 30 A0D H11 H11 H 0 1 N N N 0.581 11.701 -5.271 3.462 2.264 0.915 H11 A0D 31 A0D H11A H11A H 0 0 N N N 1.661 12.153 -3.913 1.816 1.794 1.402 H11A A0D 32 A0D H12 H12 H 0 1 N N N 2.937 11.460 -5.776 3.516 0.395 2.543 H12 A0D 33 A0D H13 H13 H 0 1 N N N 1.114 10.002 -6.880 5.269 0.544 0.796 H13 A0D 34 A0D H13A H13A H 0 0 N N N 2.696 9.186 -6.786 4.911 -1.153 1.199 H13A A0D 35 A0D H14 H14 H 0 1 N N N 0.998 7.682 -6.008 5.055 -0.832 -1.256 H14 A0D 36 A0D H15 H15 H 0 1 N N N 1.556 7.198 -3.595 2.852 -1.814 -1.832 H15 A0D 37 A0D H15A H15A H 0 0 N N N 3.002 7.462 -4.618 3.500 -2.529 -0.336 H15A A0D 38 A0D H16 H16 H 0 1 N N N 3.160 8.663 -2.530 1.099 -1.963 -0.085 H16 A0D 39 A0D H17 H17 H 0 1 N N N 4.101 9.584 -4.654 2.601 -1.813 1.882 H17 A0D 40 A0D H17A H17A H 0 0 N N N 3.651 10.894 -3.498 1.313 -0.587 1.967 H17A A0D 41 A0D H18 H18 H 0 1 N N N -0.371 8.286 -3.853 3.355 0.568 -2.397 H18 A0D 42 A0D H18A H18A H 0 0 N N N -0.691 9.449 -5.183 4.361 1.548 -1.303 H18A A0D 43 A0D H19 H19 H 0 1 N N N 0.832 12.432 -0.237 -2.934 -2.053 0.836 H19 A0D 44 A0D H19A H19A H 0 0 N N N 1.348 13.661 0.970 -4.210 -1.161 1.698 H19A A0D 45 A0D H20 H20 H 0 1 N N N -0.042 14.689 -0.820 -5.805 -1.678 -0.128 H20 A0D 46 A0D H20A H20A H 0 0 N N N 1.635 15.331 -0.852 -4.529 -2.570 -0.991 H20A A0D 47 A0D H20B H20B H 0 0 N N N 1.119 14.104 -2.059 -5.133 -3.169 0.573 H20B A0D 48 # 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 A0D C10 N1 SING N N 1 A0D N1 C2 SING N N 2 A0D N1 HN1 SING N N 3 A0D C2 O4 DOUB N N 4 A0D C2 C3 SING N N 5 A0D N5 C3 SING N N 6 A0D C3 C8 SING N N 7 A0D C3 H3 SING N N 8 A0D N5 C19 SING N N 9 A0D N5 C6 SING N N 10 A0D C7 C6 SING N N 11 A0D C6 H6 SING N N 12 A0D C6 H6A SING N N 13 A0D C7 C8 SING N N 14 A0D C7 H7 SING N N 15 A0D C7 H7A SING N N 16 A0D C8 H8 SING N N 17 A0D C8 H8A SING N N 18 A0D C11 C9 SING N N 19 A0D C18 C9 SING N N 20 A0D C9 C10 SING N N 21 A0D C9 H9 SING N N 22 A0D C16 C10 SING N N 23 A0D C10 H10 SING N N 24 A0D C12 C11 SING N N 25 A0D C11 H11 SING N N 26 A0D C11 H11A SING N N 27 A0D C13 C12 SING N N 28 A0D C12 C17 SING N N 29 A0D C12 H12 SING N N 30 A0D C13 C14 SING N N 31 A0D C13 H13 SING N N 32 A0D C13 H13A SING N N 33 A0D C14 C18 SING N N 34 A0D C14 C15 SING N N 35 A0D C14 H14 SING N N 36 A0D C15 C16 SING N N 37 A0D C15 H15 SING N N 38 A0D C15 H15A SING N N 39 A0D C17 C16 SING N N 40 A0D C16 H16 SING N N 41 A0D C17 H17 SING N N 42 A0D C17 H17A SING N N 43 A0D C18 H18 SING N N 44 A0D C18 H18A SING N N 45 A0D C20 C19 SING N N 46 A0D C19 H19 SING N N 47 A0D C19 H19A SING N N 48 A0D C20 H20 SING N N 49 A0D C20 H20A SING N N 50 A0D C20 H20B SING N N 51 # 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 A0D SMILES ACDLabs 12.01 "O=C(NC3C1CC2CC(C1)CC3C2)C4N(CC)CCC4" A0D SMILES_CANONICAL CACTVS 3.370 "CCN1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4" A0D SMILES CACTVS 3.370 "CCN1CCC[CH]1C(=O)NC2C3CC4CC(C3)CC2C4" A0D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC[N@]1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4" A0D SMILES "OpenEye OEToolkits" 1.7.2 "CCN1CCCC1C(=O)NC2C3CC4CC(C3)CC2C4" A0D InChI InChI 1.03 "InChI=1S/C17H28N2O/c1-2-19-5-3-4-15(19)17(20)18-16-13-7-11-6-12(9-13)10-14(16)8-11/h11-16H,2-10H2,1H3,(H,18,20)/t11-,12+,13-,14+,15-,16-/m1/s1" A0D InChIKey InChI 1.03 UJRJQNDIYCDCNX-ZTYXSZCMSA-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 A0D "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]-D-prolinamide" A0D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A0D "Create component" 2011-04-19 RCSB A0D "Modify descriptor" 2011-06-04 RCSB A0D "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 A0D PF-877423 ? ? 2 A0D "(1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide" ? ? #