data_E9K # _chem_comp.id E9K _chem_comp.name "(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H13 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-06 _chem_comp.pdbx_modified_date 2019-09-13 _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 159.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E9K _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 6FWJ _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 E9K C7 C1 C 0 1 N N N 4.785 24.485 2.804 0.086 1.871 0.006 C7 E9K 1 E9K C4 C2 C 0 1 N N R 2.737 24.126 4.305 -0.321 -0.611 0.194 C4 E9K 2 E9K C2 C3 C 0 1 N N R 4.977 23.145 5.021 1.999 0.113 -0.476 C2 E9K 3 E9K C1 C4 C 0 1 N N R 5.613 23.895 3.915 1.538 1.552 -0.319 C1 E9K 4 E9K O4 O1 O 0 1 N N N 1.330 23.805 4.260 -1.297 -1.618 -0.076 O4 E9K 5 E9K C5 C5 C 0 1 N N R 3.261 24.328 2.879 -0.840 0.716 -0.313 C5 E9K 6 E9K C6 C6 C 0 1 N N N 2.630 25.537 2.188 -2.204 0.988 0.323 C6 E9K 7 E9K O6 O2 O 0 1 N N N 2.935 26.733 2.896 -3.124 -0.035 -0.065 O6 E9K 8 E9K C3 C7 C 0 1 N N R 3.453 22.981 5.006 0.989 -1.015 -0.449 C3 E9K 9 E9K O3 O3 O 0 1 N N N 2.984 22.875 6.352 1.542 -2.113 0.280 O3 E9K 10 E9K N2 N1 N 0 1 N N N 5.447 24.541 5.262 2.305 0.864 0.738 N2 E9K 11 E9K H1 H1 H 0 1 N N N 5.116 24.017 1.865 0.004 2.107 1.067 H1 E9K 12 E9K H2 H2 H 0 1 N N N 5.001 25.563 2.772 -0.222 2.742 -0.573 H2 E9K 13 E9K H3 H3 H 0 1 N N N 2.895 25.052 4.877 -0.176 -0.543 1.272 H3 E9K 14 E9K H4 H4 H 0 1 N N N 5.555 22.331 5.483 2.832 -0.048 -1.161 H4 E9K 15 E9K H5 H5 H 0 1 N N N 6.637 23.597 3.646 2.068 2.313 -0.891 H5 E9K 16 E9K H6 H6 H 0 1 N N N 1.005 23.680 5.144 -1.064 -2.493 0.263 H6 E9K 17 E9K H7 H7 H 0 1 N N N 2.991 23.434 2.297 -0.965 0.655 -1.394 H7 E9K 18 E9K H8 H8 H 0 1 N N N 3.022 25.613 1.163 -2.104 0.993 1.409 H8 E9K 19 E9K H9 H9 H 0 1 N N N 1.538 25.405 2.154 -2.576 1.957 -0.012 H9 E9K 20 E9K H10 H10 H 0 1 N N N 2.536 27.473 2.454 -4.011 0.074 0.303 H10 E9K 21 E9K H11 H11 H 0 1 N N N 3.218 22.052 4.466 0.794 -1.338 -1.472 H11 E9K 22 E9K H12 H12 H 0 1 N N N 3.432 22.160 6.788 0.974 -2.895 0.303 H12 E9K 23 E9K H13 H13 H 0 1 N N N 6.246 24.709 5.840 3.267 1.168 0.743 H13 E9K 24 # # 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 E9K C6 C5 SING N N 1 E9K C6 O6 SING N N 2 E9K C7 C5 SING N N 3 E9K C7 C1 SING N N 4 E9K C5 C4 SING N N 5 E9K C1 C2 SING N N 6 E9K C1 N2 SING N N 7 E9K O4 C4 SING N N 8 E9K C4 C3 SING N N 9 E9K C3 C2 SING N N 10 E9K C3 O3 SING N N 11 E9K C2 N2 SING N N 12 E9K C7 H1 SING N N 13 E9K C7 H2 SING N N 14 E9K C4 H3 SING N N 15 E9K C2 H4 SING N N 16 E9K C1 H5 SING N N 17 E9K O4 H6 SING N N 18 E9K C5 H7 SING N N 19 E9K C6 H8 SING N N 20 E9K C6 H9 SING N N 21 E9K O6 H10 SING N N 22 E9K C3 H11 SING N N 23 E9K O3 H12 SING N N 24 E9K N2 H13 SING N N 25 # # 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 E9K InChI InChI 1.03 "InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4-,5-,6-,7-/m1/s1" E9K InChIKey InChI 1.03 JACJTGDBUDQHPY-NYMZXIIRSA-N E9K SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1C[C@H]2N[C@H]2[C@@H](O)[C@@H]1O" E9K SMILES CACTVS 3.385 "OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O" E9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@@H]([C@H]([C@@H]([C@H]2[C@@H]1N2)O)O)CO" E9K SMILES "OpenEye OEToolkits" 2.0.6 "C1C(C(C(C2C1N2)O)O)CO" # _pdbx_chem_comp_identifier.comp_id E9K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E9K "Create component" 2018-03-06 EBI E9K "Initial release" 2019-09-18 RCSB ##