data_MXK # _chem_comp.id MXK _chem_comp.name ;(2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-29 _chem_comp.pdbx_modified_date 2020-07-10 _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 367.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MXK _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 6T9S _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 MXK C13 C1 C 0 1 N N S 136.407 109.657 39.257 2.451 -0.440 0.532 C13 MXK 1 MXK C15 C2 C 0 1 N N N 137.052 112.184 39.172 3.813 1.557 0.227 C15 MXK 2 MXK C17 C3 C 0 1 N N N 138.367 112.301 40.085 4.189 2.766 -0.532 C17 MXK 3 MXK C20 C4 C 0 1 Y N N 136.220 108.833 37.940 3.353 -1.581 0.138 C20 MXK 4 MXK C22 C5 C 0 1 Y N N 134.751 107.699 36.306 4.538 -2.800 -1.547 C22 MXK 5 MXK C24 C6 C 0 1 Y N N 137.173 107.789 35.912 4.645 -3.505 0.739 C24 MXK 6 MXK C02 C7 C 0 1 Y N N 132.979 117.159 39.554 -6.376 -0.158 -0.712 C02 MXK 7 MXK C04 C8 C 0 1 Y N N 132.325 117.504 41.691 -7.064 1.801 -0.122 C04 MXK 8 MXK C05 C9 C 0 1 Y N N 132.322 116.163 41.473 -6.204 1.388 0.829 C05 MXK 9 MXK C07 C10 C 0 1 N N N 132.870 114.522 39.560 -4.817 -0.698 1.184 C07 MXK 10 MXK C08 C11 C 0 1 Y N N 133.502 113.442 40.457 -3.430 -0.483 0.634 C08 MXK 11 MXK C09 C12 C 0 1 Y N N 133.978 112.174 40.199 -2.327 -0.129 1.334 C09 MXK 12 MXK C11 C13 C 0 1 N N N 135.097 110.202 41.622 0.072 0.298 0.734 C11 MXK 13 MXK C25 C14 C 0 1 Y N N 137.348 108.521 37.121 3.818 -2.458 1.100 C25 MXK 14 MXK C01 C15 C 0 1 N N N 133.429 117.414 38.147 -6.196 -1.435 -1.490 C01 MXK 15 MXK C12 C16 C 0 1 N N N 135.245 109.268 40.352 0.999 -0.807 0.221 C12 MXK 16 MXK C21 C17 C 0 1 Y N N 134.929 108.426 37.510 3.711 -1.753 -1.186 C21 MXK 17 MXK C23 C18 C 0 1 Y N N 135.868 107.380 35.502 5.008 -3.674 -0.585 C23 MXK 18 MXK N03 N1 N 0 1 Y N N 132.735 118.131 40.483 -7.150 0.837 -1.050 N03 MXK 19 MXK N06 N2 N 0 1 Y N N 132.713 115.923 40.204 -5.767 0.146 0.455 N06 MXK 20 MXK N10 N3 N 0 1 Y N N 134.466 111.566 41.375 -1.318 -0.054 0.436 N10 MXK 21 MXK N14 N4 N 0 1 N N N 136.257 111.069 38.848 2.824 0.760 -0.222 N14 MXK 22 MXK N18 N5 N 0 1 N N N 138.723 113.459 40.579 5.138 3.531 -0.102 N18 MXK 23 MXK N26 N6 N 0 1 Y N N 134.261 112.503 42.426 -1.791 -0.344 -0.726 N26 MXK 24 MXK N27 N7 N 0 1 Y N N 133.695 113.601 41.877 -3.046 -0.610 -0.641 N27 MXK 25 MXK O16 O1 O 0 1 N N N 136.614 113.252 38.637 4.397 1.281 1.257 O16 MXK 26 MXK O19 O2 O 0 1 N N N 139.875 113.525 41.367 5.499 4.690 -0.830 O19 MXK 27 MXK H1 H1 H 0 1 N N N 137.398 109.464 39.693 2.556 -0.245 1.599 H1 MXK 28 MXK H2 H2 H 0 1 N N N 138.959 111.422 40.292 3.671 3.011 -1.447 H2 MXK 29 MXK H3 H3 H 0 1 N N N 133.762 107.389 36.003 4.818 -2.935 -2.582 H3 MXK 30 MXK H4 H4 H 0 1 N N N 138.030 107.542 35.303 5.009 -4.190 1.490 H4 MXK 31 MXK H5 H5 H 0 1 N N N 132.064 118.002 42.613 -7.593 2.742 -0.133 H5 MXK 32 MXK H6 H6 H 0 1 N N N 132.050 115.410 42.198 -5.915 1.932 1.715 H6 MXK 33 MXK H7 H7 H 0 1 N N N 131.870 114.172 39.263 -5.096 -1.745 1.067 H7 MXK 34 MXK H8 H8 H 0 1 N N N 133.501 114.630 38.665 -4.833 -0.433 2.241 H8 MXK 35 MXK H9 H9 H 0 1 N N N 133.977 111.708 39.225 -2.264 0.056 2.397 H9 MXK 36 MXK H10 H10 H 0 1 N N N 134.476 109.672 42.359 0.197 0.405 1.811 H10 MXK 37 MXK H11 H11 H 0 1 N N N 136.102 110.366 42.039 0.322 1.239 0.243 H11 MXK 38 MXK H12 H12 H 0 1 N N N 138.335 108.841 37.419 3.535 -2.326 2.134 H12 MXK 39 MXK H13 H13 H 0 1 N N N 133.530 118.497 37.984 -6.932 -2.168 -1.161 H13 MXK 40 MXK H14 H14 H 0 1 N N N 134.400 116.926 37.979 -6.333 -1.235 -2.553 H14 MXK 41 MXK H15 H15 H 0 1 N N N 132.687 117.006 37.445 -5.193 -1.826 -1.321 H15 MXK 42 MXK H16 H16 H 0 1 N N N 134.280 109.273 39.824 0.874 -0.914 -0.857 H16 MXK 43 MXK H17 H17 H 0 1 N N N 135.460 108.252 40.713 0.749 -1.747 0.711 H17 MXK 44 MXK H18 H18 H 0 1 N N N 134.067 108.675 38.111 3.344 -1.071 -1.938 H18 MXK 45 MXK H19 H19 H 0 1 N N N 135.735 106.830 34.582 5.654 -4.492 -0.867 H19 MXK 46 MXK H20 H20 H 0 1 N N N 135.476 111.260 38.254 2.359 0.981 -1.044 H20 MXK 47 MXK H21 H21 H 0 1 N N N 140.011 114.420 41.655 6.218 5.198 -0.431 H21 MXK 48 # # 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 MXK C23 C24 DOUB Y N 1 MXK C23 C22 SING Y N 2 MXK C24 C25 SING Y N 3 MXK C22 C21 DOUB Y N 4 MXK C25 C20 DOUB Y N 5 MXK C21 C20 SING Y N 6 MXK C20 C13 SING N N 7 MXK C01 C02 SING N N 8 MXK O16 C15 DOUB N N 9 MXK N14 C15 SING N N 10 MXK N14 C13 SING N N 11 MXK C15 C17 SING N N 12 MXK C13 C12 SING N N 13 MXK C02 N06 SING Y N 14 MXK C02 N03 DOUB Y N 15 MXK C07 N06 SING N N 16 MXK C07 C08 SING N N 17 MXK C17 N18 DOUB N E 18 MXK C09 C08 DOUB Y N 19 MXK C09 N10 SING Y N 20 MXK N06 C05 SING Y N 21 MXK C12 C11 SING N N 22 MXK C08 N27 SING Y N 23 MXK N03 C04 SING Y N 24 MXK N18 O19 SING N N 25 MXK N10 C11 SING N N 26 MXK N10 N26 SING Y N 27 MXK C05 C04 DOUB Y N 28 MXK N27 N26 DOUB Y N 29 MXK C13 H1 SING N N 30 MXK C17 H2 SING N N 31 MXK C22 H3 SING N N 32 MXK C24 H4 SING N N 33 MXK C04 H5 SING N N 34 MXK C05 H6 SING N N 35 MXK C07 H7 SING N N 36 MXK C07 H8 SING N N 37 MXK C09 H9 SING N N 38 MXK C11 H10 SING N N 39 MXK C11 H11 SING N N 40 MXK C25 H12 SING N N 41 MXK C01 H13 SING N N 42 MXK C01 H14 SING N N 43 MXK C01 H15 SING N N 44 MXK C12 H16 SING N N 45 MXK C12 H17 SING N N 46 MXK C21 H18 SING N N 47 MXK C23 H19 SING N N 48 MXK N14 H20 SING N N 49 MXK O19 H21 SING N N 50 # # 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 MXK InChI InChI 1.03 "InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m0/s1" MXK InChIKey InChI 1.03 ZMAXDRHDDCRKQC-PBGVMVHZSA-N MXK SMILES_CANONICAL CACTVS 3.385 "Cc1nccn1Cc2cn(CC[C@H](NC(=O)\C=N\O)c3ccccc3)nn2" MXK SMILES CACTVS 3.385 "Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2" MXK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nccn1Cc2cn(nn2)CC[C@@H](c3ccccc3)NC(=O)/C=N/O" MXK SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nccn1Cc2cn(nn2)CCC(c3ccccc3)NC(=O)C=NO" # _pdbx_chem_comp_identifier.comp_id MXK _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 "(2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide" # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MXK _pdbx_chem_comp_synonyms.name "2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MXK "Create component" 2019-10-29 PDBE MXK "Modify synonyms" 2020-06-05 PDBE MXK "Initial release" 2020-07-15 RCSB ##