data_40H # _chem_comp.id 40H _chem_comp.name ;(1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-26 _chem_comp.pdbx_modified_date 2015-01-30 _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 211.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40H _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 4XAS _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 40H O1 O1 O 0 1 N N N -24.262 28.732 -26.892 -3.201 -1.819 -0.924 O1 40H 1 40H C7 C1 C 0 1 N N N -29.154 32.451 -27.999 -0.117 3.331 0.588 C7 40H 2 40H O2 O2 O 0 1 N N N -30.050 30.777 -25.091 2.131 -1.727 1.345 O2 40H 3 40H C6 C2 C 0 1 N N N -27.736 32.845 -28.375 -0.281 2.877 -0.865 C6 40H 4 40H C1 C3 C 0 1 N N S -27.689 31.216 -24.917 1.219 -0.220 -0.219 C1 40H 5 40H C5 C4 C 0 1 N N N -27.968 31.940 -27.222 0.098 1.873 0.213 C5 40H 6 40H C4 C5 C 0 1 N N R -27.561 30.476 -27.286 -0.868 0.769 0.666 C4 40H 7 40H C3 C6 C 0 1 N N S -26.178 30.122 -26.754 -1.412 -0.206 -0.380 C3 40H 8 40H C2 C7 C 0 1 N N S -27.409 30.011 -25.846 -0.149 -0.569 0.403 C2 40H 9 40H O3 O3 O 0 1 N N N -29.274 31.222 -23.098 3.403 -1.353 -0.423 O3 40H 10 40H C9 C8 C 0 1 N N N -29.043 31.078 -24.260 2.284 -1.155 0.292 C9 40H 11 40H N N1 N 0 1 N N N -26.663 31.345 -23.867 1.146 -0.278 -1.685 N 40H 12 40H C8 C9 C 0 1 N N N -25.593 28.797 -27.043 -2.678 -0.951 -0.043 C8 40H 13 40H O O4 O 0 1 N N N -26.222 27.759 -27.363 -3.222 -0.767 1.020 O 40H 14 40H C C10 C 0 1 N N N -27.749 32.461 -25.843 1.497 1.230 0.255 C 40H 15 40H H1 H1 H 0 1 N N N -23.967 27.845 -27.061 -4.014 -2.273 -0.663 H1 40H 16 40H H2 H2 H 0 1 N N N -29.833 33.190 -27.550 0.765 3.923 0.835 H2 40H 17 40H H3 H3 H 0 1 N N N -29.729 31.770 -28.644 -1.021 3.581 1.144 H3 40H 18 40H H4 H4 H 0 1 N N N -27.284 32.454 -29.298 -1.293 2.828 -1.266 H4 40H 19 40H H5 H5 H 0 1 N N N -27.388 33.874 -28.204 0.493 3.170 -1.575 H5 40H 20 40H H6 H6 H 0 1 N N N -28.043 29.813 -28.020 -1.445 0.952 1.571 H6 40H 21 40H H7 H7 H 0 1 N N N -25.490 30.957 -26.557 -1.292 0.065 -1.430 H7 40H 22 40H H8 H8 H 0 1 N N N -27.776 29.016 -25.555 -0.186 -1.383 1.127 H8 40H 23 40H H9 H9 H 0 1 N N N -30.202 31.090 -22.940 4.057 -1.962 -0.055 H9 40H 24 40H H10 H10 H 0 1 N N N -26.876 32.132 -23.287 2.029 -0.023 -2.102 H10 40H 25 40H H11 H11 H 0 1 N N N -26.650 30.515 -23.310 0.850 -1.191 -1.997 H11 40H 26 40H H13 H13 H 0 1 N N N -26.803 33.021 -25.792 1.895 1.235 1.270 H13 40H 27 40H H14 H14 H 0 1 N N N -28.580 33.118 -25.546 2.177 1.737 -0.430 H14 40H 28 # 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 40H C6 C7 SING N N 1 40H C6 C5 SING N N 2 40H C7 C5 SING N N 3 40H O C8 DOUB N N 4 40H C4 C5 SING N N 5 40H C4 C3 SING N N 6 40H C4 C2 SING N N 7 40H C5 C SING N N 8 40H C8 O1 SING N N 9 40H C8 C3 SING N N 10 40H C3 C2 SING N N 11 40H C2 C1 SING N N 12 40H C C1 SING N N 13 40H O2 C9 DOUB N N 14 40H C1 C9 SING N N 15 40H C1 N SING N N 16 40H C9 O3 SING N N 17 40H O1 H1 SING N N 18 40H C7 H2 SING N N 19 40H C7 H3 SING N N 20 40H C6 H4 SING N N 21 40H C6 H5 SING N N 22 40H C4 H6 SING N N 23 40H C3 H7 SING N N 24 40H C2 H8 SING N N 25 40H O3 H9 SING N N 26 40H N H10 SING N N 27 40H N H11 SING N N 28 40H C H13 SING N N 29 40H C H14 SING N N 30 # 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 40H SMILES ACDLabs 12.01 "O=C(O)C2C3C1(CC1)CC(N)(C(=O)O)C23" 40H InChI InChI 1.03 "InChI=1S/C10H13NO4/c11-10(8(14)15)3-9(1-2-9)5-4(6(5)10)7(12)13/h4-6H,1-3,11H2,(H,12,13)(H,14,15)/t4-,5-,6+,10-/m0/s1" 40H InChIKey InChI 1.03 ADTIUNVCKYGIIN-AZOMRORLSA-N 40H SMILES_CANONICAL CACTVS 3.385 "N[C@]1(CC2(CC2)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O" 40H SMILES CACTVS 3.385 "N[C]1(CC2(CC2)[CH]3[CH]([CH]13)C(O)=O)C(O)=O" 40H SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1CC12C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N" 40H SMILES "OpenEye OEToolkits" 1.9.2 "C1CC12CC(C3C2C3C(=O)O)(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 40H "SYSTEMATIC NAME" ACDLabs 12.01 ;(1R,4S,5S,6S)-4-aminospiro[bicyclo[3.1.0]hexane-2,1'-cyclopropane]-4,6-dicarboxylic acid ; 40H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;(1S,2S,5R,6S)-2-azanylspiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylic 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 40H "Create component" 2014-12-26 RCSB 40H "Initial release" 2015-02-04 RCSB #