data_E01 # _chem_comp.id E01 _chem_comp.name "(1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-20 _chem_comp.pdbx_modified_date 2018-09-14 _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 219.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E01 _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 6BMZ _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 E01 C1 C1 C 0 1 N N N -20.964 -18.779 -23.309 -3.102 0.001 -0.201 C1 E01 1 E01 C2 C2 C 0 1 N N N -19.984 -19.656 -22.582 -2.269 -1.249 0.091 C2 E01 2 E01 C3 C3 C 0 1 N N N -19.687 -20.936 -23.379 -1.021 -1.248 -0.794 C3 E01 3 E01 C4 C4 C 0 1 N N N -20.888 -21.886 -23.590 -0.188 0.001 -0.500 C4 E01 4 E01 C5 C5 C 0 1 N N N -22.108 -20.946 -23.580 -1.021 1.250 -0.792 C5 E01 5 E01 C6 C6 C 0 1 N N N -21.827 -19.590 -24.233 -2.269 1.250 0.094 C6 E01 6 E01 C14 C7 C 0 1 N N N -22.281 -23.615 -22.406 1.893 1.250 -1.091 C14 E01 7 E01 C15 C8 C 0 1 N N N -21.998 -23.754 -24.875 1.064 1.248 1.266 C15 E01 8 E01 C12 C9 C 0 1 N N N -22.178 -24.543 -23.599 2.312 1.249 0.381 C12 E01 9 E01 C11 C10 C 0 1 N N N -20.772 -22.880 -24.771 0.231 -0.001 0.972 C11 E01 10 E01 C10 C11 C 0 1 N N N -19.577 -23.764 -24.559 1.064 -1.250 1.264 C10 E01 11 E01 C7 C12 C 0 1 N N N -21.040 -22.760 -22.303 1.060 0.001 -1.385 C7 E01 12 E01 C8 C13 C 0 1 N N N -19.891 -23.710 -22.109 1.893 -1.248 -1.093 C8 E01 13 E01 C9 C14 C 0 1 N N N -19.750 -24.601 -23.317 2.312 -1.250 0.379 C9 E01 14 E01 C13 C15 C 0 1 N N N -20.990 -25.443 -23.433 3.145 -0.001 0.673 C13 E01 15 E01 N1 N1 N 0 1 N N N -20.246 -17.799 -24.074 -4.300 0.000 0.650 N1 E01 16 E01 H1 H1 H 0 1 N N N -21.607 -18.277 -22.571 -3.401 0.002 -1.249 H1 E01 17 E01 H2B H2 H 0 1 N N N -20.406 -19.932 -21.604 -1.971 -1.250 1.140 H2B E01 18 E01 H2A H3 H 0 1 N N N -19.047 -19.100 -22.433 -2.863 -2.138 -0.118 H2A E01 19 E01 H3B H4 H 0 1 N N N -18.904 -21.494 -22.844 -0.428 -2.138 -0.586 H3B E01 20 E01 H3A H5 H 0 1 N N N -19.313 -20.638 -24.370 -1.320 -1.247 -1.842 H3A E01 21 E01 H5B H6 H 0 1 N N N -22.410 -20.776 -22.536 -0.427 2.140 -0.582 H5B E01 22 E01 H5A H7 H 0 1 N N N -22.930 -21.433 -24.125 -1.319 1.251 -1.840 H5A E01 23 E01 H6B H8 H 0 1 N N N -21.305 -19.741 -25.189 -2.862 2.140 -0.114 H6B E01 24 E01 H6A H9 H 0 1 N N N -22.775 -19.062 -24.412 -1.970 1.249 1.142 H6A E01 25 E01 H14A H10 H 0 0 N N N -23.161 -22.966 -22.525 1.300 2.140 -1.299 H14A E01 26 E01 H14B H11 H 0 0 N N N -22.388 -24.213 -21.489 2.782 1.250 -1.722 H14B E01 27 E01 H15A H12 H 0 0 N N N -22.883 -23.122 -25.041 1.363 1.247 2.314 H15A E01 28 E01 H15B H13 H 0 0 N N N -21.880 -24.449 -25.720 0.471 2.138 1.058 H15B E01 29 E01 H12 H14 H 0 1 N N N -23.093 -25.149 -23.670 2.906 2.138 0.590 H12 E01 30 E01 H11 H15 H 0 1 N N N -20.648 -22.312 -25.705 -0.658 -0.001 1.603 H11 E01 31 E01 H10B H16 H 0 0 N N N -19.459 -24.427 -25.429 1.362 -1.251 2.312 H10B E01 32 E01 H10A H17 H 0 0 N N N -18.679 -23.138 -24.451 0.470 -2.140 1.054 H10A E01 33 E01 H7 H18 H 0 1 N N N -21.122 -22.096 -21.430 0.762 0.002 -2.434 H7 E01 34 E01 H8A H19 H 0 1 N N N -20.077 -24.329 -21.219 1.299 -2.138 -1.303 H8A E01 35 E01 H8B H20 H 0 1 N N N -18.963 -23.136 -21.969 2.782 -1.248 -1.724 H8B E01 36 E01 H9 H21 H 0 1 N N N -18.874 -25.254 -23.190 2.905 -2.140 0.586 H9 E01 37 E01 H13A H22 H 0 0 N N N -21.111 -26.049 -22.523 4.034 -0.001 0.042 H13A E01 38 E01 H13B H23 H 0 0 N N N -20.905 -26.106 -24.306 3.444 -0.002 1.721 H13B E01 39 E01 H1B H24 H 0 1 N N N -19.669 -17.256 -23.464 -4.868 0.816 0.475 H1B E01 40 E01 H1A H25 H 0 1 N N N -19.673 -18.260 -24.751 -4.835 -0.846 0.521 H1A E01 41 # 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 E01 C15 C11 SING N N 1 E01 C15 C12 SING N N 2 E01 C11 C10 SING N N 3 E01 C11 C4 SING N N 4 E01 C10 C9 SING N N 5 E01 C6 C5 SING N N 6 E01 C6 C1 SING N N 7 E01 N1 C1 SING N N 8 E01 C12 C13 SING N N 9 E01 C12 C14 SING N N 10 E01 C4 C5 SING N N 11 E01 C4 C3 SING N N 12 E01 C4 C7 SING N N 13 E01 C13 C9 SING N N 14 E01 C3 C2 SING N N 15 E01 C9 C8 SING N N 16 E01 C1 C2 SING N N 17 E01 C14 C7 SING N N 18 E01 C7 C8 SING N N 19 E01 C1 H1 SING N N 20 E01 C2 H2B SING N N 21 E01 C2 H2A SING N N 22 E01 C3 H3B SING N N 23 E01 C3 H3A SING N N 24 E01 C5 H5B SING N N 25 E01 C5 H5A SING N N 26 E01 C6 H6B SING N N 27 E01 C6 H6A SING N N 28 E01 C14 H14A SING N N 29 E01 C14 H14B SING N N 30 E01 C15 H15A SING N N 31 E01 C15 H15B SING N N 32 E01 C12 H12 SING N N 33 E01 C11 H11 SING N N 34 E01 C10 H10B SING N N 35 E01 C10 H10A SING N N 36 E01 C7 H7 SING N N 37 E01 C8 H8A SING N N 38 E01 C8 H8B SING N N 39 E01 C9 H9 SING N N 40 E01 C13 H13A SING N N 41 E01 C13 H13B SING N N 42 E01 N1 H1B SING N N 43 E01 N1 H1A SING N N 44 # 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 E01 SMILES ACDLabs 12.01 "C1(CCC2(CC1)C3CC4CC2CC(C3)C4)N" E01 InChI InChI 1.03 "InChI=1S/C15H25N/c16-14-1-3-15(4-2-14)12-6-10-5-11(8-12)9-13(15)7-10/h10-14H,1-9,16H2/t10-,11+,12-,13+,14-,15-" E01 InChIKey InChI 1.03 VNTMIVFMVGTSHV-RLUXGHLOSA-N E01 SMILES_CANONICAL CACTVS 3.385 "NC1CCC2(CC1)C3CC4CC(C3)CC2C4" E01 SMILES CACTVS 3.385 "NC1CCC2(CC1)C3CC4CC(C3)CC2C4" E01 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CC2(CCC1N)C3CC4CC(C3)CC2C4" E01 SMILES "OpenEye OEToolkits" 2.0.6 "C1CC2(CCC1N)C3CC4CC(C3)CC2C4" # 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 E01 "SYSTEMATIC NAME" ACDLabs 12.01 "(1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine" E01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "spiro[adamantane-2,4'-cyclohexane]-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 E01 "Create component" 2017-11-20 RCSB E01 "Initial release" 2018-09-19 RCSB #