data_377 # _chem_comp.id 377 _chem_comp.name Memantine _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 ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-01 _chem_comp.pdbx_modified_date 2014-09-19 _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 377 _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 4TWD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 377 C10 C1 C 0 1 N N N -125.220 -42.253 -68.814 0.675 -1.270 -1.277 C10 377 1 377 C11 C2 C 0 1 N N N -124.470 -44.504 -69.483 -1.449 0.045 -1.247 C11 377 2 377 N01 N1 N 0 1 N N N -125.257 -46.430 -68.296 -2.805 0.086 0.792 N01 377 3 377 C02 C3 C 0 1 N N R -127.179 -43.870 -70.110 0.774 1.226 0.254 C02 377 4 377 C03 C4 C 0 1 N N S -126.340 -42.887 -68.043 0.696 -1.271 0.253 C03 377 5 377 C04 C5 C 0 1 N N N -125.636 -45.114 -68.749 -1.428 0.044 0.283 C04 377 6 377 C05 C6 C 0 1 N N N -124.859 -43.145 -69.970 -0.014 0.001 -1.776 C05 377 7 377 C06 C7 C 0 1 N N N -127.530 -43.030 -68.927 1.463 -0.045 0.753 C06 377 8 377 C07 C8 C 0 1 N N N -126.824 -45.248 -69.668 -0.661 1.270 0.784 C07 377 9 377 C08 C9 C 0 1 N N N -125.969 -44.254 -67.554 -0.738 -1.227 0.783 C08 377 10 377 C09 C10 C 0 1 N N N -126.034 -43.291 -70.878 0.752 1.227 -1.276 C09 377 11 377 C12 C11 C 0 1 N N N -128.372 -43.864 -70.975 1.540 2.452 0.754 C12 377 12 377 C13 C12 C 0 1 N N N -126.699 -41.988 -66.914 1.386 -2.543 0.752 C13 377 13 377 H1 H1 H 0 1 N N N -124.346 -42.126 -68.158 1.697 -1.301 -1.654 H1 377 14 377 H2 H2 H 0 1 N N N -125.541 -41.271 -69.191 0.129 -2.143 -1.633 H2 377 15 377 H3 H3 H 0 1 N N N -124.200 -45.139 -70.339 -1.995 -0.828 -1.603 H3 377 16 377 H4 H4 H 0 1 N N N -123.609 -44.420 -68.803 -1.940 0.951 -1.602 H4 377 17 377 H5 H5 H 0 1 N N N -124.469 -46.358 -67.684 -3.282 0.918 0.476 H5 377 18 377 H6 H6 H 0 1 N N N -126.022 -46.847 -67.806 -3.313 -0.744 0.529 H6 377 19 377 H8 H8 H 0 1 N N N -124.020 -42.700 -70.525 -0.029 0.002 -2.866 H8 377 20 377 H9 H9 H 0 1 N N N -127.854 -42.036 -69.268 2.485 -0.077 0.376 H9 377 21 377 H10 H10 H 0 1 N N N -128.346 -43.510 -68.367 1.478 -0.046 1.843 H10 377 22 377 H11 H11 H 0 1 N N N -127.669 -45.704 -69.131 -0.646 1.269 1.874 H11 377 23 377 H12 H12 H 0 1 N N N -126.563 -45.870 -70.537 -1.152 2.176 0.428 H12 377 24 377 H13 H13 H 0 1 N N N -126.814 -44.694 -67.004 -1.284 -2.101 0.426 H13 377 25 377 H14 H14 H 0 1 N N N -125.095 -44.186 -66.890 -0.723 -1.228 1.873 H14 377 26 377 H15 H15 H 0 1 N N N -125.774 -43.960 -71.712 0.262 2.133 -1.632 H15 377 27 377 H16 H16 H 0 1 N N N -126.318 -42.305 -71.274 1.775 1.196 -1.653 H16 377 28 377 H17 H17 H 0 1 N N N -129.226 -44.287 -70.426 1.555 2.451 1.844 H17 377 29 377 H18 H18 H 0 1 N N N -128.604 -42.831 -71.273 2.562 2.421 0.377 H18 377 30 377 H19 H19 H 0 1 N N N -128.177 -44.469 -71.872 1.049 3.358 0.399 H19 377 31 377 H20 H20 H 0 1 N N N -125.831 -41.870 -66.249 2.408 -2.574 0.375 H20 377 32 377 H21 H21 H 0 1 N N N -126.995 -41.005 -67.308 1.401 -2.543 1.842 H21 377 33 377 H22 H22 H 0 1 N N N -127.537 -42.424 -66.350 0.840 -3.416 0.396 H22 377 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 377 C12 C02 SING N N 1 377 C09 C02 SING N N 2 377 C09 C05 SING N N 3 377 C02 C07 SING N N 4 377 C02 C06 SING N N 5 377 C05 C11 SING N N 6 377 C05 C10 SING N N 7 377 C07 C04 SING N N 8 377 C11 C04 SING N N 9 377 C06 C03 SING N N 10 377 C10 C03 SING N N 11 377 C04 N01 SING N N 12 377 C04 C08 SING N N 13 377 C03 C08 SING N N 14 377 C03 C13 SING N N 15 377 C10 H1 SING N N 16 377 C10 H2 SING N N 17 377 C11 H3 SING N N 18 377 C11 H4 SING N N 19 377 N01 H5 SING N N 20 377 N01 H6 SING N N 21 377 C05 H8 SING N N 22 377 C06 H9 SING N N 23 377 C06 H10 SING N N 24 377 C07 H11 SING N N 25 377 C07 H12 SING N N 26 377 C08 H13 SING N N 27 377 C08 H14 SING N N 28 377 C09 H15 SING N N 29 377 C09 H16 SING N N 30 377 C12 H17 SING N N 31 377 C12 H18 SING N N 32 377 C12 H19 SING N N 33 377 C13 H20 SING N N 34 377 C13 H21 SING N N 35 377 C13 H22 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 377 SMILES ACDLabs 12.01 "NC12CC3(CC(C1)(CC(C2)C3)C)C" 377 InChI InChI 1.03 "InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/t9-,10+,11-,12-" 377 InChIKey InChI 1.03 BUGYDGFZZOZRHP-CDECOKDKSA-N 377 SMILES_CANONICAL CACTVS 3.385 "C[C@@]12CC3C[C@@](C)(C1)CC(N)(C3)C2" 377 SMILES CACTVS 3.385 "C[C]12CC3C[C](C)(C1)CC(N)(C3)C2" 377 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)N)C" 377 SMILES "OpenEye OEToolkits" 1.9.2 "CC12CC3CC(C1)(CC(C3)(C2)N)C" # 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 377 "SYSTEMATIC NAME" ACDLabs 12.01 "(1r,3R,5S,7r)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decan-1-amine" 377 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S,5R)-3,5-dimethyladamantan-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 377 "Create component" 2014-07-01 EBI 377 "Modify descriptor" 2014-09-05 RCSB 377 "Initial release" 2014-09-24 RCSB #