data_MXB # _chem_comp.id MXB _chem_comp.name "(R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl)acetamide" _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~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-28 _chem_comp.pdbx_modified_date 2021-02-12 _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 MXB _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 6T9P _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 MXB N10 N1 N 0 1 Y N N 134.191 111.625 41.582 1.322 -0.061 -0.223 N10 MXB 1 MXB C11 C1 C 0 1 N N N 134.433 110.167 42.057 -0.061 -0.361 -0.601 C11 MXB 2 MXB C17 C2 C 0 1 N N N 138.589 112.485 39.810 -4.328 -2.685 0.419 C17 MXB 3 MXB C21 C3 C 0 1 Y N N 135.196 107.431 38.607 -3.741 1.803 1.119 C21 MXB 4 MXB C22 C4 C 0 1 Y N N 135.215 106.482 37.574 -4.550 2.878 1.439 C22 MXB 5 MXB C23 C5 C 0 1 Y N N 135.569 106.844 36.260 -4.924 3.777 0.459 C23 MXB 6 MXB C25 C6 C 0 1 Y N N 135.882 109.135 37.059 -3.680 2.529 -1.161 C25 MXB 7 MXB C01 C7 C 0 1 N N N 133.345 117.417 38.200 6.324 1.794 0.731 C01 MXB 8 MXB C02 C8 C 0 1 Y N N 132.980 117.175 39.620 6.474 0.418 0.136 C02 MXB 9 MXB C04 C9 C 0 1 Y N N 132.484 117.504 41.766 7.215 -1.238 -1.033 C04 MXB 10 MXB C05 C10 C 0 1 Y N N 132.416 116.136 41.575 6.160 -1.697 -0.334 C05 MXB 11 MXB C07 C11 C 0 1 N N N 132.789 114.550 39.603 4.551 -0.675 1.329 C07 MXB 12 MXB C08 C12 C 0 1 Y N N 133.466 113.491 40.489 3.313 -0.200 0.612 C08 MXB 13 MXB C09 C13 C 0 1 Y N N 133.284 112.094 40.565 2.138 -0.862 0.500 C09 MXB 14 MXB C12 C14 C 0 1 N N N 134.915 109.156 40.953 -0.975 0.774 -0.135 C12 MXB 15 MXB C13 C15 C 0 1 N N R 135.488 109.843 39.588 -2.420 0.460 -0.529 C13 MXB 16 MXB C15 C16 C 0 1 N N N 137.198 111.815 39.415 -3.868 -1.487 -0.312 C15 MXB 17 MXB C24 C17 C 0 1 Y N N 135.904 108.179 36.016 -4.489 3.603 -0.842 C24 MXB 18 MXB N03 N2 N 0 1 Y N N 132.837 118.150 40.553 7.386 0.056 -0.725 N03 MXB 19 MXB N06 N3 N 0 1 Y N N 132.725 115.902 40.202 5.690 -0.647 0.409 N06 MXB 20 MXB N14 N4 N 0 1 N N N 136.810 110.559 39.902 -2.877 -0.728 0.196 N14 MXB 21 MXB N18 N5 N 0 1 N N N 138.689 113.148 41.001 -5.278 -3.413 -0.069 N18 MXB 22 MXB N27 N6 N 0 1 Y N N 134.460 113.794 41.471 3.162 0.957 -0.043 N27 MXB 23 MXB O16 O1 O 0 1 N N N 136.416 112.415 38.650 -4.382 -1.187 -1.372 O16 MXB 24 MXB C20 C18 C 0 1 Y N N 135.530 108.796 38.392 -3.301 1.632 -0.180 C20 MXB 25 MXB N26 N7 N 0 1 Y N N 134.866 112.726 42.072 1.972 1.008 -0.527 N26 MXB 26 MXB O19 O2 O 0 1 N N N 139.887 113.721 41.332 -5.720 -4.562 0.632 O19 MXB 27 MXB H1 H1 H 0 1 N N N 133.488 109.787 42.473 -0.129 -0.460 -1.684 H1 MXB 28 MXB H2 H2 H 0 1 N N N 135.198 110.193 42.847 -0.372 -1.294 -0.131 H2 MXB 29 MXB H3 H3 H 0 1 N N N 139.439 112.416 39.147 -3.871 -2.952 1.360 H3 MXB 30 MXB H4 H4 H 0 1 N N N 134.918 107.113 39.601 -3.449 1.100 1.885 H4 MXB 31 MXB H5 H5 H 0 1 N N N 134.954 105.457 37.790 -4.889 3.014 2.455 H5 MXB 32 MXB H6 H6 H 0 1 N N N 135.581 106.113 35.465 -5.556 4.617 0.709 H6 MXB 33 MXB H7 H7 H 0 1 N N N 136.142 110.159 36.833 -3.336 2.395 -2.177 H7 MXB 34 MXB H8 H8 H 0 1 N N N 133.477 118.496 38.034 6.915 1.862 1.644 H8 MXB 35 MXB H9 H9 H 0 1 N N N 134.284 116.893 37.968 6.673 2.539 0.016 H9 MXB 36 MXB H10 H10 H 0 1 N N N 132.544 117.041 37.546 5.275 1.977 0.963 H10 MXB 37 MXB H11 H11 H 0 1 N N N 132.296 118.008 42.703 7.819 -1.811 -1.720 H11 MXB 38 MXB H12 H12 H 0 1 N N N 132.176 115.391 42.319 5.760 -2.700 -0.356 H12 MXB 39 MXB H13 H13 H 0 1 N N N 131.761 114.218 39.395 4.752 -0.020 2.177 H13 MXB 40 MXB H14 H14 H 0 1 N N N 133.351 114.618 38.660 4.396 -1.693 1.686 H14 MXB 41 MXB H15 H15 H 0 1 N N N 132.602 111.496 39.979 1.900 -1.834 0.906 H15 MXB 42 MXB H16 H16 H 0 1 N N N 134.062 108.517 40.681 -0.908 0.873 0.949 H16 MXB 43 MXB H17 H17 H 0 1 N N N 135.715 108.536 41.384 -0.665 1.707 -0.605 H17 MXB 44 MXB H18 H18 H 0 1 N N N 134.758 110.616 39.304 -2.471 0.274 -1.602 H18 MXB 45 MXB H19 H19 H 0 1 N N N 136.183 108.485 35.019 -4.782 4.305 -1.608 H19 MXB 46 MXB H20 H20 H 0 1 N N N 137.451 110.087 40.508 -2.467 -0.968 1.042 H20 MXB 47 MXB H21 H21 H 0 1 N N N 139.813 114.144 42.179 -6.433 -5.042 0.190 H21 MXB 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 MXB C24 C23 DOUB Y N 1 MXB C24 C25 SING Y N 2 MXB C23 C22 SING Y N 3 MXB C25 C20 DOUB Y N 4 MXB C22 C21 DOUB Y N 5 MXB C01 C02 SING N N 6 MXB C20 C21 SING Y N 7 MXB C20 C13 SING N N 8 MXB O16 C15 DOUB N N 9 MXB C15 C17 SING N N 10 MXB C15 N14 SING N N 11 MXB C13 N14 SING N N 12 MXB C13 C12 SING N N 13 MXB C07 N06 SING N N 14 MXB C07 C08 SING N N 15 MXB C02 N06 SING Y N 16 MXB C02 N03 DOUB Y N 17 MXB C17 N18 DOUB N E 18 MXB N06 C05 SING Y N 19 MXB C08 C09 DOUB Y N 20 MXB C08 N27 SING Y N 21 MXB N03 C04 SING Y N 22 MXB C09 N10 SING Y N 23 MXB C12 C11 SING N N 24 MXB N18 O19 SING N N 25 MXB N27 N26 DOUB Y N 26 MXB C05 C04 DOUB Y N 27 MXB N10 C11 SING N N 28 MXB N10 N26 SING Y N 29 MXB C11 H1 SING N N 30 MXB C11 H2 SING N N 31 MXB C17 H3 SING N N 32 MXB C21 H4 SING N N 33 MXB C22 H5 SING N N 34 MXB C23 H6 SING N N 35 MXB C25 H7 SING N N 36 MXB C01 H8 SING N N 37 MXB C01 H9 SING N N 38 MXB C01 H10 SING N N 39 MXB C04 H11 SING N N 40 MXB C05 H12 SING N N 41 MXB C07 H13 SING N N 42 MXB C07 H14 SING N N 43 MXB C09 H15 SING N N 44 MXB C12 H16 SING N N 45 MXB C12 H17 SING N N 46 MXB C13 H18 SING N N 47 MXB C24 H19 SING N N 48 MXB N14 H20 SING N N 49 MXB 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 MXB 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-/m1/s1" MXB InChIKey InChI 1.03 ZMAXDRHDDCRKQC-MLHZQLSASA-N MXB SMILES_CANONICAL CACTVS 3.385 "Cc1nccn1Cc2cn(CC[C@@H](NC(=O)\C=N\O)c3ccccc3)nn2" MXB SMILES CACTVS 3.385 "Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2" MXB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nccn1Cc2cn(nn2)CC[C@H](c3ccccc3)NC(=O)/C=N/O" MXB SMILES "OpenEye OEToolkits" 2.0.7 "Cc1nccn1Cc2cn(nn2)CCC(c3ccccc3)NC(=O)C=NO" # _pdbx_chem_comp_identifier.comp_id MXB _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~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MXB "Create component" 2019-10-28 PDBE MXB "Initial release" 2020-07-15 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MXB _pdbx_chem_comp_synonyms.name "(2~{E})-2-hydroxyimino-~{N}-[(1~{R})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##