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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              N 
# 
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 
MX3 "Modify PCM"        2024-09-27 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         ? 
# 
