data_L9Z # _chem_comp.id L9Z _chem_comp.name "(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-01 _chem_comp.pdbx_modified_date 2020-04-10 _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 205.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L9Z _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 6SFE _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 L9Z O16 O1 O 0 1 N N N -17.088 -1.902 -14.662 -2.886 -1.401 0.710 O16 L9Z 1 L9Z C14 C1 C 0 1 N N N -16.757 -0.853 -14.022 -2.689 -0.433 0.014 C14 L9Z 2 L9Z O15 O2 O 0 1 N N N -16.368 0.199 -14.614 -3.725 0.292 -0.437 O15 L9Z 3 L9Z C5 C2 C 0 1 N N S -16.802 -0.854 -12.520 -1.280 -0.036 -0.344 C5 L9Z 4 L9Z C6 C3 C 0 1 N N N -15.393 -1.193 -12.027 -0.296 -1.017 0.297 C6 L9Z 5 L9Z C1 C4 C 0 1 N N S -15.314 -1.237 -10.500 1.135 -0.614 -0.066 C1 L9Z 6 L9Z O28 O3 O 0 1 N N N -15.399 0.084 -9.937 1.292 -0.642 -1.486 O28 L9Z 7 L9Z C21 C5 C 0 1 N N N -13.987 -1.891 -10.173 2.119 -1.594 0.575 C21 L9Z 8 L9Z C4 C6 C 0 1 N N N -17.824 -1.815 -11.927 -1.001 1.377 0.172 C4 L9Z 9 L9Z C3 C7 C 0 1 N N R -17.781 -1.734 -10.405 0.429 1.780 -0.191 C3 L9Z 10 L9Z O19 O4 O 0 1 N N N -18.791 -2.581 -9.839 0.689 3.099 0.292 O19 L9Z 11 L9Z C2 C8 C 0 1 N N S -16.403 -2.123 -9.898 1.414 0.799 0.450 C2 L9Z 12 L9Z O17 O5 O 0 1 N N N -16.331 -2.054 -8.466 2.750 1.176 0.111 O17 L9Z 13 L9Z H1 H1 H 0 1 N N N -16.374 0.055 -15.553 -4.610 0.000 -0.177 H1 L9Z 14 L9Z H2 H2 H 0 1 N N N -17.048 0.162 -12.179 -1.160 -0.058 -1.427 H2 L9Z 15 L9Z H3 H3 H 0 1 N N N -15.105 -2.177 -12.426 -0.415 -0.996 1.380 H3 L9Z 16 L9Z H4 H4 H 0 1 N N N -14.694 -0.428 -12.397 -0.494 -2.023 -0.071 H4 L9Z 17 L9Z H5 H5 H 0 1 N N N -15.348 0.029 -8.990 1.130 -1.508 -1.883 H5 L9Z 18 L9Z H6 H6 H 0 1 N N N -14.161 -2.595 -9.346 3.139 -1.307 0.317 H6 L9Z 19 L9Z H7 H7 H 0 1 N N N -13.664 -2.447 -11.066 2.000 -1.573 1.658 H7 L9Z 20 L9Z H9 H9 H 0 1 N N N -18.830 -1.543 -12.280 -1.702 2.075 -0.284 H9 L9Z 21 L9Z H10 H10 H 0 1 N N N -17.589 -2.841 -12.246 -1.121 1.398 1.256 H10 L9Z 22 L9Z H11 H11 H 0 1 N N N -17.974 -0.691 -10.112 0.549 1.758 -1.274 H11 L9Z 23 L9Z H12 H12 H 0 1 N N N -18.757 -2.525 -8.891 0.101 3.775 -0.074 H12 L9Z 24 L9Z H13 H13 H 0 1 N N N -16.207 -3.158 -10.216 1.294 0.821 1.534 H13 L9Z 25 L9Z H14 H14 H 0 1 N N N -17.007 -2.604 -8.088 2.996 2.062 0.408 H14 L9Z 26 L9Z N1 N1 N 0 1 N Y N -12.944 -1.063 -9.801 1.852 -2.951 0.079 N1 L9Z 27 L9Z H8 H8 H 0 1 N N N -12.131 -1.614 -9.614 1.893 -2.982 -0.928 H8 L9Z 28 L9Z H15 H15 H 0 1 N N N -12.748 -0.421 -10.542 2.490 -3.617 0.488 H15 L9Z 29 # # 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 L9Z O16 C14 DOUB N N 1 L9Z O15 C14 SING N N 2 L9Z C14 C5 SING N N 3 L9Z C5 C6 SING N N 4 L9Z C5 C4 SING N N 5 L9Z C6 C1 SING N N 6 L9Z C4 C3 SING N N 7 L9Z C1 C21 SING N N 8 L9Z C1 O28 SING N N 9 L9Z C1 C2 SING N N 10 L9Z C3 C2 SING N N 11 L9Z C3 O19 SING N N 12 L9Z C2 O17 SING N N 13 L9Z O15 H1 SING N N 14 L9Z C5 H2 SING N N 15 L9Z C6 H3 SING N N 16 L9Z C6 H4 SING N N 17 L9Z O28 H5 SING N N 18 L9Z C21 H6 SING N N 19 L9Z C21 H7 SING N N 20 L9Z C4 H9 SING N N 21 L9Z C4 H10 SING N N 22 L9Z C3 H11 SING N N 23 L9Z O19 H12 SING N N 24 L9Z C2 H13 SING N N 25 L9Z O17 H14 SING N N 26 L9Z C21 N1 SING N N 27 L9Z N1 H8 SING N N 28 L9Z N1 H15 SING N N 29 # # 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 L9Z InChI InChI 1.03 "InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/t4-,5+,6-,8-/m0/s1" L9Z InChIKey InChI 1.03 YNLZKDMNCIPLRS-GCJQMDKQSA-N L9Z SMILES_CANONICAL CACTVS 3.385 "NC[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O" L9Z SMILES CACTVS 3.385 "NC[C]1(O)C[CH](C[CH](O)[CH]1O)C(O)=O" L9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1[C@@H](C[C@@]([C@H]([C@@H]1O)O)(CN)O)C(=O)O" L9Z SMILES "OpenEye OEToolkits" 2.0.7 "C1C(CC(C(C1O)O)(CN)O)C(=O)O" # _pdbx_chem_comp_identifier.comp_id L9Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(oxidanyl)cyclohexane-1-carboxylic 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 L9Z "Create component" 2019-08-01 EBI L9Z "Initial release" 2020-04-15 RCSB ##