data_EU7 # _chem_comp.id EU7 _chem_comp.name "(1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-RIMANTADINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-31 _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 179.302 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EU7 _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 6BOC _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 EU7 CA C1 C 0 1 N N N 0.736 -44.499 16.514 2.795 1.264 -0.151 CA EU7 1 EU7 CB C2 C 0 1 N N S -0.597 -44.868 17.174 2.187 -0.007 0.445 CB EU7 2 EU7 NC N1 N 0 1 N N N -1.635 -43.925 16.741 2.776 -1.184 -0.207 NC EU7 3 EU7 CD C3 C 0 1 N N N -0.443 -44.797 18.698 0.673 -0.004 0.219 CD EU7 4 EU7 CE1 C4 C 0 1 N N N 0.638 -45.778 19.148 0.065 -1.275 0.815 CE1 EU7 5 EU7 CE2 C5 C 0 1 N N N -0.047 -43.378 19.104 0.060 1.222 0.899 CE2 EU7 6 EU7 CE3 C6 C 0 1 N N N -1.774 -45.164 19.359 0.382 0.046 -1.282 CE3 EU7 7 EU7 CF1 C7 C 0 1 N N N 0.789 -45.708 20.668 -1.448 -1.271 0.589 CF1 EU7 8 EU7 CF2 C8 C 0 1 N N N 0.106 -43.306 20.623 -1.454 1.226 0.673 CF2 EU7 9 EU7 CF3 C9 C 0 1 N N N -1.622 -45.093 20.879 -1.131 0.050 -1.508 CF3 EU7 10 EU7 CG1 C10 C 0 1 N N N 1.187 -44.288 21.076 -2.062 -0.045 1.268 CG1 EU7 11 EU7 CG2 C11 C 0 1 N N N -1.226 -43.675 21.287 -1.745 1.276 -0.829 CG2 EU7 12 EU7 CG3 C12 C 0 1 N N N -0.538 -46.075 21.329 -1.739 -1.221 -0.912 CG3 EU7 13 EU7 HA3 H1 H 0 1 N N N 1.514 -45.206 16.838 2.587 1.299 -1.220 HA3 EU7 14 EU7 HA2 H2 H 0 1 N N N 0.629 -44.548 15.420 2.357 2.137 0.333 HA2 EU7 15 EU7 HA1 H3 H 0 1 N N N 1.021 -43.479 16.809 3.873 1.261 0.010 HA1 EU7 16 EU7 HB H4 H 0 1 N N N -0.873 -45.893 16.885 2.394 -0.043 1.515 HB EU7 17 EU7 HNC2 H5 H 0 0 N N N -2.505 -44.165 17.171 3.776 -1.210 -0.072 HNC2 EU7 18 EU7 HNC3 H6 H 0 0 N N N -1.375 -42.997 17.010 2.345 -2.035 0.123 HNC3 EU7 19 EU7 HE12 H8 H 0 0 N N N 0.352 -46.799 18.855 0.503 -2.148 0.331 HE12 EU7 20 EU7 HE11 H9 H 0 0 N N N 1.594 -45.514 18.672 0.273 -1.310 1.884 HE11 EU7 21 EU7 HE22 H10 H 0 0 N N N 0.908 -43.113 18.626 0.267 1.187 1.968 HE22 EU7 22 EU7 HE21 H11 H 0 0 N N N -0.827 -42.673 18.780 0.493 2.128 0.474 HE21 EU7 23 EU7 HE32 H12 H 0 0 N N N -2.552 -44.458 19.034 0.815 0.952 -1.707 HE32 EU7 24 EU7 HE31 H13 H 0 0 N N N -2.060 -46.185 19.066 0.819 -0.827 -1.766 HE31 EU7 25 EU7 HF1 H14 H 0 1 N N N 1.568 -46.414 20.992 -1.881 -2.176 1.013 HF1 EU7 26 EU7 HF2 H15 H 0 1 N N N 0.391 -42.285 20.916 -1.891 2.100 1.157 HF2 EU7 27 EU7 HF3 H16 H 0 1 N N N -2.577 -45.358 21.356 -1.339 0.086 -2.578 HF3 EU7 28 EU7 HG12 H17 H 0 0 N N N 1.294 -44.237 22.170 -3.140 -0.042 1.107 HG12 EU7 29 EU7 HG11 H18 H 0 0 N N N 2.144 -44.025 20.601 -1.854 -0.080 2.338 HG11 EU7 30 EU7 HG22 H19 H 0 0 N N N -1.117 -43.625 22.380 -2.823 1.279 -0.990 HG22 EU7 31 EU7 HG21 H20 H 0 0 N N N -2.005 -42.969 20.963 -1.312 2.182 -1.253 HG21 EU7 32 EU7 HG32 H21 H 0 0 N N N -0.824 -47.096 21.036 -1.302 -2.094 -1.396 HG32 EU7 33 EU7 HG31 H22 H 0 0 N N N -0.429 -46.025 22.422 -2.817 -1.218 -1.073 HG31 EU7 34 # # 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 EU7 CA CB SING N N 1 EU7 CB NC SING N N 2 EU7 CB CD SING N N 3 EU7 CD CE1 SING N N 4 EU7 CD CE2 SING N N 5 EU7 CD CE3 SING N N 6 EU7 CE1 CF1 SING N N 7 EU7 CE2 CF2 SING N N 8 EU7 CE3 CF3 SING N N 9 EU7 CF1 CG1 SING N N 10 EU7 CF1 CG3 SING N N 11 EU7 CF2 CG1 SING N N 12 EU7 CF2 CG2 SING N N 13 EU7 CF3 CG2 SING N N 14 EU7 CF3 CG3 SING N N 15 EU7 CA HA3 SING N N 16 EU7 CA HA2 SING N N 17 EU7 CA HA1 SING N N 18 EU7 CB HB SING N N 19 EU7 NC HNC2 SING N N 20 EU7 NC HNC3 SING N N 21 EU7 CE1 HE12 SING N N 22 EU7 CE1 HE11 SING N N 23 EU7 CE2 HE22 SING N N 24 EU7 CE2 HE21 SING N N 25 EU7 CE3 HE32 SING N N 26 EU7 CE3 HE31 SING N N 27 EU7 CF1 HF1 SING N N 28 EU7 CF2 HF2 SING N N 29 EU7 CF3 HF3 SING N N 30 EU7 CG1 HG12 SING N N 31 EU7 CG1 HG11 SING N N 32 EU7 CG2 HG22 SING N N 33 EU7 CG2 HG21 SING N N 34 EU7 CG3 HG32 SING N N 35 EU7 CG3 HG31 SING N N 36 # # 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 EU7 SMILES ACDLabs 12.01 "CC(N)C12CC3CC(C1)CC(C2)C3" EU7 InChI InChI 1.03 "InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m0/s1" EU7 InChIKey InChI 1.03 UBCHPRBFMUDMNC-SVNGYHJRSA-N EU7 SMILES_CANONICAL CACTVS 3.385 "C[C@H](N)C12CC3CC(CC(C3)C1)C2" EU7 SMILES CACTVS 3.385 "C[CH](N)C12CC3CC(CC(C3)C1)C2" EU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C12CC3CC(C1)CC(C3)C2)N" EU7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C12CC3CC(C1)CC(C3)C2)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 EU7 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine" EU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S})-1-(1-adamantyl)ethanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EU7 "Create component" 2018-01-31 RCSB EU7 "Initial release" 2018-09-19 RCSB EU7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EU7 _pdbx_chem_comp_synonyms.name S-RIMANTADINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##