data_A1G # _chem_comp.id A1G _chem_comp.name "(2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-28 _chem_comp.pdbx_modified_date 2023-11-03 _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 209.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1G _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5JM4 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1G O O O 0 1 N N N Y N Y 37.111 10.203 -10.976 -3.099 0.008 -1.015 O A1G 1 A1G C C C 0 1 N N N Y N Y 36.184 10.732 -11.354 -2.532 0.329 0.002 C A1G 2 A1G CA CA C 0 1 N N S Y N N 36.394 11.937 -12.310 -1.595 -0.637 0.680 CA A1G 3 A1G N N N 0 1 N N N Y Y N 35.401 11.818 -13.352 -1.891 -2.004 0.229 N A1G 4 A1G CB CB C 0 1 N N N N N N 36.635 13.245 -11.851 -0.150 -0.284 0.323 CB A1G 5 A1G CG CG C 0 1 N N N N N N 35.249 13.689 -11.355 0.800 -1.265 1.011 CG A1G 6 A1G CH CH C 0 1 N N N N N N 37.626 13.313 -10.665 0.036 -0.372 -1.193 CH A1G 7 A1G CI CI C 0 1 N N N N N N 37.650 14.732 -10.050 1.481 -0.018 -1.551 CI A1G 8 A1G CJ CJ C 0 1 N N N N N N 38.152 15.695 -11.111 1.789 1.405 -1.081 CJ A1G 9 A1G CK CK C 0 1 N N N N N N 36.250 15.162 -9.645 2.432 -0.999 -0.862 CK A1G 10 A1G CL CL C 0 1 N N N N N N 35.321 15.107 -10.841 2.245 -0.911 0.654 CL A1G 11 A1G CM CM C 0 1 N N N N N N 35.809 16.010 -12.014 2.553 0.512 1.124 CM A1G 12 A1G CN CN C 0 1 N N N N N N 37.267 15.600 -12.375 1.603 1.493 0.435 CN A1G 13 A1G CO CO C 0 1 N N N N N N 37.207 14.167 -12.940 0.158 1.139 0.793 CO A1G 14 A1G HA H2 H 0 1 N N N Y N N 37.329 11.668 -12.823 -1.728 -0.575 1.760 H2 A1G 15 A1G H H3 H 0 1 N N N Y Y N 35.301 10.857 -13.610 -1.775 -2.088 -0.770 H3 A1G 16 A1G H2 H4 H 0 1 N Y N Y Y N 34.525 12.166 -13.019 -1.320 -2.677 0.717 H4 A1G 17 A1G H6 H6 H 0 1 N N N N N N 34.530 13.638 -12.186 0.667 -1.202 2.091 H6 A1G 18 A1G H7 H7 H 0 1 N N N N N N 34.920 13.023 -10.544 0.581 -2.279 0.676 H7 A1G 19 A1G H8 H8 H 0 1 N N N N N N 37.317 12.591 -9.895 -0.183 -1.385 -1.528 H8 A1G 20 A1G H9 H9 H 0 1 N N N N N N 38.634 13.058 -11.023 -0.641 0.328 -1.684 H9 A1G 21 A1G H10 H10 H 0 1 N N N N N N 38.319 14.748 -9.177 1.614 -0.081 -2.631 H10 A1G 22 A1G H11 H11 H 0 1 N N N N N N 39.189 15.439 -11.373 2.819 1.657 -1.335 H11 A1G 23 A1G H12 H12 H 0 1 N N N N N N 38.115 16.722 -10.717 1.112 2.104 -1.571 H12 A1G 24 A1G H13 H13 H 0 1 N N N N N N 36.283 16.191 -9.257 2.212 -2.013 -1.197 H13 A1G 25 A1G H14 H14 H 0 1 N N N N N N 35.875 14.487 -8.862 3.461 -0.748 -1.117 H14 A1G 26 A1G H15 H15 H 0 1 N N N N N N 34.317 15.436 -10.536 2.922 -1.611 1.144 H15 A1G 27 A1G H16 H16 H 0 1 N N N N N N 35.785 17.065 -11.705 2.420 0.574 2.204 H16 A1G 28 A1G H17 H17 H 0 1 N N N N N N 35.156 15.869 -12.888 3.583 0.763 0.869 H17 A1G 29 A1G H18 H18 H 0 1 N N N N N N 37.656 16.282 -13.146 1.822 2.507 0.770 H18 A1G 30 A1G H19 H19 H 0 1 N N N N N N 36.557 14.143 -13.827 -0.520 1.839 0.302 H19 A1G 31 A1G H20 H20 H 0 1 N N N N N N 38.218 13.833 -13.217 0.025 1.202 1.873 H20 A1G 32 A1G OXT O1 O 0 1 N Y N Y N Y ? ? ? -2.731 1.550 0.525 O1 A1G 33 A1G HXT H1 H 0 1 N Y N Y N Y ? ? ? -3.337 2.136 0.052 H1 A1G 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 A1G N CA SING N N 1 A1G CO CN SING N N 2 A1G CO CB SING N N 3 A1G CN CM SING N N 4 A1G CN CJ SING N N 5 A1G CA CB SING N N 6 A1G CA C SING N N 7 A1G CM CL SING N N 8 A1G CB CG SING N N 9 A1G CB CH SING N N 10 A1G CG CL SING N N 11 A1G C O DOUB N N 12 A1G CJ CI SING N N 13 A1G CL CK SING N N 14 A1G CH CI SING N N 15 A1G CI CK SING N N 16 A1G CA HA SING N N 17 A1G N H SING N N 18 A1G N H2 SING N N 19 A1G CG H6 SING N N 20 A1G CG H7 SING N N 21 A1G CH H8 SING N N 22 A1G CH H9 SING N N 23 A1G CI H10 SING N N 24 A1G CJ H11 SING N N 25 A1G CJ H12 SING N N 26 A1G CK H13 SING N N 27 A1G CK H14 SING N N 28 A1G CL H15 SING N N 29 A1G CM H16 SING N N 30 A1G CM H17 SING N N 31 A1G CN H18 SING N N 32 A1G CO H19 SING N N 33 A1G CO H20 SING N N 34 A1G C OXT SING N N 35 A1G OXT HXT 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 A1G SMILES ACDLabs 12.01 "O=C(O)C(C13CC2CC(C1)CC(C2)C3)N" A1G InChI InChI 1.03 "InChI=1S/C12H19NO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6,13H2,(H,14,15)/t7-,8+,9-,10-,12-/m1/s1" A1G InChIKey InChI 1.03 NJRFVURYVWPLKB-VEOFNUSFSA-N A1G SMILES_CANONICAL CACTVS 3.385 "N[C@H](C(O)=O)C12CC3CC(CC(C3)C1)C2" A1G SMILES CACTVS 3.385 "N[CH](C(O)=O)C12CC3CC(CC(C3)C1)C2" A1G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C1C2CC3CC1CC(C2)(C3)[C@@H](C(=O)O)N" A1G SMILES "OpenEye OEToolkits" 2.0.4 "C1C2CC3CC1CC(C2)(C3)C(C(=O)O)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 A1G "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-amino[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]acetic acid" A1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-(1-adamantyl)-2-azanyl-ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A1G "Create component" 2016-04-28 EBI A1G "Initial release" 2017-05-10 RCSB A1G "Modify backbone" 2023-11-03 PDBE #