data_9DK # _chem_comp.id 9DK _chem_comp.name "3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-11 _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 225.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9DK _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 5NX2 _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 9DK C67 C1 C 0 1 N N N Y N Y -19.464 23.922 10.142 3.818 -0.535 0.118 C67 9DK 1 9DK C69 C2 C 0 1 N N N N N N -20.257 24.871 11.093 2.742 0.501 -0.084 C69 9DK 2 9DK C70 C3 C 0 1 N N N N N N -19.300 25.990 11.624 2.878 1.591 0.981 C70 9DK 3 9DK C71 C4 C 0 1 N N N N N N -20.792 24.096 12.330 2.889 1.124 -1.473 C71 9DK 4 9DK C72 C5 C 0 1 N N N N N N -21.472 25.487 10.338 1.389 -0.151 0.034 C72 9DK 5 9DK C75 C6 C 0 1 N N N N N N -23.462 27.074 10.613 -1.046 -0.046 0.004 C75 9DK 6 9DK C76 C7 C 0 1 N N N N N N -24.295 26.540 9.442 -2.138 1.005 -0.201 C76 9DK 7 9DK C77 C8 C 0 1 Y N N N N N -24.961 25.242 9.785 -3.491 0.354 -0.083 C77 9DK 8 9DK C78 C9 C 0 1 Y N N N N N -24.589 23.948 9.459 -4.483 0.733 0.746 C78 9DK 9 9DK C80 C10 C 0 1 Y N N N N N -26.427 24.015 10.634 -5.139 -0.997 -0.423 C80 9DK 10 9DK N74 N1 N 0 1 N N N N N N -22.267 26.326 11.031 0.270 0.587 -0.111 N74 9DK 11 9DK N79 N2 N 0 1 Y N N N N N -25.554 23.160 10.021 -5.528 -0.124 0.531 N79 9DK 12 9DK N81 N3 N 0 1 Y N N N N N -26.076 25.267 10.494 -3.922 -0.702 -0.789 N81 9DK 13 9DK O68 O1 O 0 1 N N N Y N Y -19.947 22.860 9.743 3.516 -1.686 0.331 O68 9DK 14 9DK O73 O2 O 0 1 N N N N N N -21.667 25.205 9.149 1.306 -1.340 0.260 O73 9DK 15 9DK H2 H2 H 0 1 N N N N N N -19.856 26.661 12.295 3.857 2.062 0.896 H2 9DK 16 9DK H3 H3 H 0 1 N N N N N N -18.467 25.529 12.175 2.100 2.340 0.835 H3 9DK 17 9DK H4 H4 H 0 1 N N N N N N -18.904 26.567 10.775 2.774 1.147 1.971 H4 9DK 18 9DK H5 H5 H 0 1 N N N N N N -21.346 24.785 12.984 2.792 0.347 -2.232 H5 9DK 19 9DK H6 H6 H 0 1 N N N N N N -21.462 23.290 11.996 2.111 1.873 -1.619 H6 9DK 20 9DK H7 H7 H 0 1 N N N N N N -19.947 23.664 12.886 3.868 1.595 -1.559 H7 9DK 21 9DK H8 H8 H 0 1 N N N N N N -23.130 28.086 10.339 -1.150 -0.490 0.994 H8 9DK 22 9DK H9 H9 H 0 1 N N N N N N -24.130 27.131 11.485 -1.142 -0.823 -0.755 H9 9DK 23 9DK H10 H10 H 0 1 N N N N N N -23.635 26.385 8.576 -2.041 1.782 0.558 H10 9DK 24 9DK H11 H11 H 0 1 N N N N N N -25.067 27.281 9.186 -2.033 1.449 -1.191 H11 9DK 25 9DK H12 H12 H 0 1 N N N N N N -23.728 23.632 8.888 -4.457 1.555 1.446 H12 9DK 26 9DK H13 H13 H 0 1 N N N N N N -27.306 23.693 11.172 -5.738 -1.804 -0.820 H13 9DK 27 9DK H14 H14 H 0 1 N N N N N N -22.001 26.462 11.985 0.337 1.538 -0.292 H14 9DK 28 9DK H15 H15 H 0 1 N N N N N N -25.610 22.162 9.990 -6.388 -0.107 0.980 H15 9DK 29 9DK O1 O3 O 0 1 N Y N Y N Y -18.231 24.336 9.784 5.111 -0.181 0.056 O1 9DK 30 9DK H1 H1 H 0 1 N Y N Y N Y -17.837 23.694 9.205 5.765 -0.880 0.192 H1 9DK 31 # 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 9DK O73 C72 DOUB N N 1 9DK C76 C77 SING N N 2 9DK C76 C75 SING N N 3 9DK C78 C77 DOUB Y N 4 9DK C78 N79 SING Y N 5 9DK O68 C67 DOUB N N 6 9DK C77 N81 SING Y N 7 9DK N79 C80 SING Y N 8 9DK C67 C69 SING N N 9 9DK C72 N74 SING N N 10 9DK C72 C69 SING N N 11 9DK N81 C80 DOUB Y N 12 9DK C75 N74 SING N N 13 9DK C69 C70 SING N N 14 9DK C69 C71 SING N N 15 9DK C70 H2 SING N N 16 9DK C70 H3 SING N N 17 9DK C70 H4 SING N N 18 9DK C71 H5 SING N N 19 9DK C71 H6 SING N N 20 9DK C71 H7 SING N N 21 9DK C75 H8 SING N N 22 9DK C75 H9 SING N N 23 9DK C76 H10 SING N N 24 9DK C76 H11 SING N N 25 9DK C78 H12 SING N N 26 9DK C80 H13 SING N N 27 9DK N74 H14 SING N N 28 9DK N79 H15 SING N N 29 9DK C67 O1 SING N N 30 9DK O1 H1 SING N N 31 # 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 9DK InChI InChI 1.03 "InChI=1S/C10H15N3O3/c1-10(2,9(15)16)8(14)12-4-3-7-5-11-6-13-7/h5-6H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)" 9DK InChIKey InChI 1.03 OLRNECHDEZIYJP-UHFFFAOYSA-N 9DK SMILES_CANONICAL CACTVS 3.385 "CC(C)(C(O)=O)C(=O)NCCc1c[nH]cn1" 9DK SMILES CACTVS 3.385 "CC(C)(C(O)=O)C(=O)NCCc1c[nH]cn1" 9DK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCc1c[nH]cn1)C(=O)O" 9DK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCCc1c[nH]cn1)C(=O)O" # _pdbx_chem_comp_identifier.comp_id 9DK _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 "3-[2-(1~{H}-imidazol-4-yl)ethylamino]-2,2-dimethyl-3-oxidanylidene-propanoic 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 9DK "Create component" 2017-05-11 EBI 9DK "Initial release" 2017-06-14 RCSB 9DK "Modify backbone" 2023-11-03 PDBE #