data_MX4 # _chem_comp.id MX4 _chem_comp.name "{1-[4-(BENZYLOXY)-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-09-29 _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 280.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MX4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2C2M _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 MX4 C2 C2 C 0 1 N N N N N N 35.305 34.534 32.207 -1.488 0.888 -0.022 C2 MX4 1 MX4 C3 C3 C 0 1 N N N N N N 34.576 35.851 32.401 -0.231 0.068 -0.317 C3 MX4 2 MX4 C4 C4 C 0 1 N N N N N N 34.464 36.598 31.099 0.982 0.811 0.182 C4 MX4 3 MX4 O5 O5 O 0 1 N N N N N N 34.177 36.091 30.008 0.854 1.886 0.718 O5 MX4 4 MX4 O6 O6 O 0 1 N N N N N N 34.735 37.906 31.347 2.205 0.278 0.030 O6 MX4 5 MX4 C C7 C 0 1 N N N Y N N 34.332 33.369 32.085 -2.701 0.146 -0.520 C7 MX4 6 MX4 O O8 O 0 1 N N N Y N N 33.283 33.351 32.740 -2.572 -0.933 -1.059 O8 MX4 7 MX4 N9 N9 N 0 1 N N N Y N N 34.689 32.322 31.229 -3.929 0.681 -0.368 N9 MX4 8 MX4 C10 C10 C 0 1 N N N N N N 33.834 31.138 31.074 -5.108 -0.041 -0.852 C10 MX4 9 MX4 C12 C12 C 0 1 Y N N N N N 35.221 41.235 29.739 5.078 -0.723 1.150 C12 MX4 10 MX4 C13 C13 C 0 1 Y N N N N N 35.529 42.553 30.173 6.212 -1.468 0.882 C13 MX4 11 MX4 C14 C14 C 0 1 Y N N N N N 35.639 42.854 31.552 6.884 -1.296 -0.314 C14 MX4 12 MX4 C15 C15 C 0 1 Y N N N N N 35.438 41.835 32.513 6.420 -0.384 -1.243 C15 MX4 13 MX4 C16 C16 C 0 1 Y N N N N N 35.127 40.509 32.093 5.284 0.358 -0.976 C16 MX4 14 MX4 C17 C17 C 0 1 Y N N N N N 35.015 40.193 30.694 4.612 0.186 0.219 C17 MX4 15 MX4 C18 C18 C 0 1 N N N N N N 33.250 30.995 29.682 -5.636 -0.933 0.242 C18 MX4 16 MX4 C9 C9 C 0 1 N N N N N N 34.683 38.797 30.223 3.373 0.993 0.510 C9 MX4 17 MX4 O19 O19 O 0 1 N N N N N N 33.010 31.868 28.866 -5.084 -0.962 1.316 O19 MX4 18 MX4 N N16 N 0 1 N N N Y Y N 35.873 32.334 30.459 -4.074 1.896 0.239 N16 MX4 19 MX4 O20 O20 O 0 1 N N N N N N 32.977 29.700 29.392 -6.719 -1.694 0.023 O20 MX4 20 MX4 H2C1 H2C1 H 0 0 N N N N N N 35.944 34.360 33.085 -1.420 1.852 -0.526 H2C1 MX4 21 MX4 H2C2 H2C2 H 0 0 N Y N N N N 35.904 34.593 31.286 -1.575 1.046 1.053 H2C2 MX4 22 MX4 H3C1 H3C1 H 0 0 N N N N N N 35.144 36.467 33.114 -0.299 -0.896 0.187 H3C1 MX4 23 MX4 H3C2 H3C2 H 0 0 N N N N N N 33.566 35.648 32.786 -0.144 -0.089 -1.392 H3C2 MX4 24 MX4 H101 H101 H 0 0 N N N N N N 32.991 31.250 31.772 -5.878 0.674 -1.142 H101 MX4 25 MX4 H102 H102 H 0 0 N N N N N N 34.442 30.246 31.285 -4.833 -0.648 -1.715 H102 MX4 26 MX4 H12 H12 H 0 1 N N N N N N 35.142 41.021 28.683 4.553 -0.857 2.084 H12 MX4 27 MX4 H13 H13 H 0 1 N N N N N N 35.681 43.334 29.442 6.574 -2.181 1.607 H13 MX4 28 MX4 H14 H14 H 0 1 N N N N N N 35.876 43.859 31.870 7.771 -1.876 -0.523 H14 MX4 29 MX4 H15 H15 H 0 1 N N N N N N 35.520 42.062 33.566 6.945 -0.250 -2.177 H15 MX4 30 MX4 H16 H16 H 0 1 N N N N N N 34.974 39.735 32.831 4.922 1.071 -1.702 H16 MX4 31 MX4 H9C1 H9C1 H 0 0 N N N N N N 33.676 38.782 29.780 3.441 1.958 0.006 H9C1 MX4 32 MX4 H9C2 H9C2 H 0 0 N N N N N N 35.412 38.479 29.463 3.286 1.151 1.585 H9C2 MX4 33 MX4 H H161 H 0 0 N N N Y Y N 36.403 33.153 30.676 -3.147 2.208 0.489 H161 MX4 34 MX4 H2 H162 H 0 0 N Y N Y Y N 35.639 32.337 29.487 -4.413 2.533 -0.466 H162 MX4 35 MX4 H20 H20 H 0 1 N N N N N N 32.605 29.642 28.520 -7.058 -2.266 0.725 H20 MX4 36 # 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 MX4 C2 C3 SING N N 1 MX4 C2 C SING N N 2 MX4 C2 H2C1 SING N N 3 MX4 C2 H2C2 SING N N 4 MX4 C3 C4 SING N N 5 MX4 C3 H3C1 SING N N 6 MX4 C3 H3C2 SING N N 7 MX4 C4 O5 DOUB N N 8 MX4 C4 O6 SING N N 9 MX4 O6 C9 SING N N 10 MX4 C O DOUB N N 11 MX4 C N9 SING N N 12 MX4 N9 C10 SING N N 13 MX4 N9 N SING N N 14 MX4 C10 C18 SING N N 15 MX4 C10 H101 SING N N 16 MX4 C10 H102 SING N N 17 MX4 C12 C13 DOUB Y N 18 MX4 C12 C17 SING Y N 19 MX4 C12 H12 SING N N 20 MX4 C13 C14 SING Y N 21 MX4 C13 H13 SING N N 22 MX4 C14 C15 DOUB Y N 23 MX4 C14 H14 SING N N 24 MX4 C15 C16 SING Y N 25 MX4 C15 H15 SING N N 26 MX4 C16 C17 DOUB Y N 27 MX4 C16 H16 SING N N 28 MX4 C17 C9 SING N N 29 MX4 C18 O19 DOUB N N 30 MX4 C18 O20 SING N N 31 MX4 C9 H9C1 SING N N 32 MX4 C9 H9C2 SING N N 33 MX4 N H SING N N 34 MX4 N H2 SING N N 35 MX4 O20 H20 SING N N 36 # 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 MX4 SMILES ACDLabs 10.04 "O=C(O)CN(N)C(=O)CCC(=O)OCc1ccccc1" MX4 SMILES_CANONICAL CACTVS 3.341 "NN(CC(O)=O)C(=O)CCC(=O)OCc1ccccc1" MX4 SMILES CACTVS 3.341 "NN(CC(O)=O)C(=O)CCC(=O)OCc1ccccc1" MX4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)CCC(=O)N(CC(=O)O)N" MX4 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)COC(=O)CCC(=O)N(CC(=O)O)N" MX4 InChI InChI 1.03 "InChI=1S/C13H16N2O5/c14-15(8-12(17)18)11(16)6-7-13(19)20-9-10-4-2-1-3-5-10/h1-5H,6-9,14H2,(H,17,18)" MX4 InChIKey InChI 1.03 SRDUWAQDKBDRDT-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MX4 "SYSTEMATIC NAME" ACDLabs 10.04 "{1-[4-(benzyloxy)-4-oxobutanoyl]hydrazino}acetic acid" MX4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-(4-oxo-4-phenylmethoxy-butanoyl)amino]ethanoic 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 MX4 "Create component" 2005-09-29 EBI MX4 "Modify descriptor" 2011-06-04 RCSB MX4 "Modify backbone" 2023-11-03 PDBE #