data_MX3 # _chem_comp.id MX3 _chem_comp.name "(1-{4-[BENZYL(METHYL)AMINO]-4-OXOBUTANOYL}HYDRAZINO)ACETIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE _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 293.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MX3 _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 2C2O _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 MX3 C1 C1 C 0 1 Y N N N N N 34.679 39.465 32.182 -4.282 0.217 0.401 C1 MX3 1 MX3 C2 C2 C 0 1 Y N N N N N 34.198 40.107 33.416 -5.169 0.777 -0.499 C2 MX3 2 MX3 N N20 N 0 1 N N N Y Y N 35.524 32.109 30.241 3.423 -2.039 0.637 N20 MX3 3 MX3 C3 C3 C 0 1 Y N N N N N 35.103 40.572 34.435 -5.989 -0.036 -1.258 C3 MX3 4 MX3 C4 C4 C 0 1 Y N N N N N 36.509 40.413 34.259 -5.929 -1.409 -1.111 C4 MX3 5 MX3 C5 C5 C 0 1 Y N N N N N 37.039 39.790 33.064 -5.045 -1.969 -0.208 C5 MX3 6 MX3 C6 C6 C 0 1 Y N N N N N 36.134 39.302 32.000 -4.222 -1.156 0.549 C6 MX3 7 MX3 C7 C7 C 0 1 N N N N N N 33.518 39.009 31.166 -3.384 1.103 1.226 C7 MX3 8 MX3 C9 C9 C 0 1 N N N N N N 34.246 35.142 30.723 0.206 0.717 -0.046 C9 MX3 9 MX3 C10 C10 C 0 1 N N N N N N 34.662 34.418 32.037 1.212 -0.370 0.338 C10 MX3 10 MX3 C C11 C 0 1 N N N Y N Y 33.941 33.126 31.872 2.505 -0.140 -0.400 C11 MX3 11 MX3 C15 C15 C 0 1 N N N N N N 34.141 36.611 30.714 -1.088 0.487 0.692 C15 MX3 12 MX3 C12 C12 C 0 1 N N N N N N 33.537 30.854 30.986 4.802 -0.756 -0.934 C12 MX3 13 MX3 C13 C13 C 0 1 N N N N N N 32.933 30.693 29.604 5.699 0.130 -0.109 C13 MX3 14 MX3 C14 C14 C 0 1 N N N N N N 32.354 37.164 32.533 -1.997 2.463 -0.407 C14 MX3 15 MX3 N2 N2 N 0 1 N N N Y N N 34.346 32.097 31.057 3.544 -0.980 -0.217 N2 MX3 16 MX3 N3 N3 N 0 1 N N N N N N 33.346 37.544 31.467 -2.127 1.327 0.509 N3 MX3 17 MX3 O4 O4 O 0 1 N N N N N N 34.947 36.982 29.839 -1.195 -0.454 1.450 O4 MX3 18 MX3 O O6 O 0 1 N N N Y N Y 32.930 33.060 32.547 2.612 0.801 -1.158 O6 MX3 19 MX3 O7 O7 O 0 1 N N N N N N 32.568 29.549 29.246 5.326 0.534 0.967 O7 MX3 20 MX3 O8 O8 O 0 1 N N N N N N 32.818 31.721 28.869 6.913 0.471 -0.570 O8 MX3 21 MX3 H20 H2 H 0 1 N N N N N N 33.135 40.233 33.561 -5.216 1.850 -0.613 H2 MX3 22 MX3 H H201 H 0 0 N N N Y Y N 36.061 32.928 30.443 2.489 -2.001 1.016 H201 MX3 23 MX3 H2 H202 H 0 0 N Y N Y Y N 35.262 32.112 29.276 3.474 -2.874 0.072 H202 MX3 24 MX3 H3 H3 H 0 1 N N N N N N 34.718 41.039 35.329 -6.679 0.402 -1.964 H3 MX3 25 MX3 H4 H4 H 0 1 N N N N N N 37.186 40.761 35.025 -6.572 -2.044 -1.703 H4 MX3 26 MX3 H5 H5 H 0 1 N N N N N N 38.107 39.680 32.948 -4.998 -3.042 -0.093 H5 MX3 27 MX3 H6 H6 H 0 1 N N N N N N 36.530 38.837 31.109 -3.532 -1.594 1.255 H6 MX3 28 MX3 H7C1 H7C1 H 0 0 N N N N N N 33.772 39.201 30.113 -3.177 0.622 2.182 H7C1 MX3 29 MX3 H7C2 H7C2 H 0 0 N N N N N N 32.587 39.569 31.339 -3.878 2.059 1.400 H7C2 MX3 30 MX3 H9C1 H9C1 H 0 0 N N N N N N 33.216 34.799 30.543 0.023 0.680 -1.120 H9C1 MX3 31 MX3 H9C2 H9C2 H 0 0 N N N N N N 35.006 34.881 29.972 0.607 1.695 0.221 H9C2 MX3 32 MX3 H101 H101 H 0 0 N N N N N N 34.412 34.965 32.958 1.394 -0.333 1.412 H101 MX3 33 MX3 H102 H102 H 0 0 N Y N N N N 35.751 34.287 32.121 0.810 -1.347 0.071 H102 MX3 34 MX3 H121 H121 H 0 0 N N N N N N 32.725 30.914 31.726 5.295 -1.712 -1.108 H121 MX3 35 MX3 H122 H122 H 0 0 N N N N N N 34.183 29.990 31.200 4.594 -0.275 -1.890 H122 MX3 36 MX3 H141 H141 H 0 0 N N N N N N 31.888 36.202 32.273 -0.999 2.466 -0.844 H141 MX3 37 MX3 H142 H142 H 0 0 N N N N N N 31.578 37.941 32.605 -2.741 2.377 -1.199 H142 MX3 38 MX3 H143 H143 H 0 0 N N N N N N 32.871 37.071 33.499 -2.157 3.391 0.142 H143 MX3 39 MX3 H8 H8 H 0 1 N N N N N N 32.424 31.476 28.040 7.489 1.040 -0.041 H8 MX3 40 # 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 MX3 C1 C2 SING Y N 1 MX3 C1 C6 DOUB Y N 2 MX3 C1 C7 SING N N 3 MX3 C2 C3 DOUB Y N 4 MX3 C2 H20 SING N N 5 MX3 N N2 SING N N 6 MX3 N H SING N N 7 MX3 N H2 SING N N 8 MX3 C3 C4 SING Y N 9 MX3 C3 H3 SING N N 10 MX3 C4 C5 DOUB Y N 11 MX3 C4 H4 SING N N 12 MX3 C5 C6 SING Y N 13 MX3 C5 H5 SING N N 14 MX3 C6 H6 SING N N 15 MX3 C7 N3 SING N N 16 MX3 C7 H7C1 SING N N 17 MX3 C7 H7C2 SING N N 18 MX3 C9 C10 SING N N 19 MX3 C9 C15 SING N N 20 MX3 C9 H9C1 SING N N 21 MX3 C9 H9C2 SING N N 22 MX3 C10 C SING N N 23 MX3 C10 H101 SING N N 24 MX3 C10 H102 SING N N 25 MX3 C N2 SING N N 26 MX3 C O DOUB N N 27 MX3 C15 N3 SING N N 28 MX3 C15 O4 DOUB N N 29 MX3 C12 C13 SING N N 30 MX3 C12 N2 SING N N 31 MX3 C12 H121 SING N N 32 MX3 C12 H122 SING N N 33 MX3 C13 O7 DOUB N N 34 MX3 C13 O8 SING N N 35 MX3 C14 N3 SING N N 36 MX3 C14 H141 SING N N 37 MX3 C14 H142 SING N N 38 MX3 C14 H143 SING N N 39 MX3 O8 H8 SING N N 40 # 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 MX3 SMILES ACDLabs 10.04 "O=C(O)CN(N)C(=O)CCC(=O)N(Cc1ccccc1)C" MX3 SMILES_CANONICAL CACTVS 3.341 "CN(Cc1ccccc1)C(=O)CCC(=O)N(N)CC(O)=O" MX3 SMILES CACTVS 3.341 "CN(Cc1ccccc1)C(=O)CCC(=O)N(N)CC(O)=O" MX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(Cc1ccccc1)C(=O)CCC(=O)N(CC(=O)O)N" MX3 SMILES "OpenEye OEToolkits" 1.5.0 "CN(Cc1ccccc1)C(=O)CCC(=O)N(CC(=O)O)N" MX3 InChI InChI 1.03 "InChI=1S/C14H19N3O4/c1-16(9-11-5-3-2-4-6-11)12(18)7-8-13(19)17(15)10-14(20)21/h2-6H,7-10,15H2,1H3,(H,20,21)" MX3 InChIKey InChI 1.03 WPWZLRZWAPNRKX-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 MX3 "SYSTEMATIC NAME" ACDLabs 10.04 "(1-{4-[benzyl(methyl)amino]-4-oxobutanoyl}hydrazino)acetic acid" MX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[amino-[4-(methyl-(phenylmethyl)amino)-4-oxo-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 MX3 "Create component" 2005-09-29 EBI MX3 "Modify descriptor" 2011-06-04 RCSB MX3 "Modify synonyms" 2021-03-01 PDBE MX3 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MX3 _pdbx_chem_comp_synonyms.name AZA-ASPARTATE-N-BENZYL-N-METHYL-ACRYLAMIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #