data_MAZ
# 
_chem_comp.id                                    MAZ 
_chem_comp.name                                  "FORMIC ACID 3-AMINO-BENZYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "META-AMINO BENZYLOCARBONYL" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-21 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        167.162 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1JYQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
MAZ C1   C1   C 0 1 Y N N N N N 6.265 43.629 17.061 2.384  -1.698 0.324  C1   MAZ 1  
MAZ C2   C2   C 0 1 Y N N N N N 6.284 42.444 16.236 1.062  -1.578 -0.063 C2   MAZ 2  
MAZ C3   C3   C 0 1 Y N N N N N 5.067 41.989 15.690 0.546  -0.339 -0.399 C3   MAZ 3  
MAZ C4   C4   C 0 1 Y N N N N N 3.851 42.668 15.959 1.350  0.782  -0.348 C4   MAZ 4  
MAZ C6   C6   C 0 1 Y N N N N N 5.031 44.304 17.327 3.194  -0.580 0.377  C6   MAZ 5  
MAZ C12  C12  C 0 1 N N N N N N 4.937 40.817 14.788 -0.895 -0.214 -0.821 C12  MAZ 6  
MAZ O13  O13  O 0 1 N N N N N N 4.630 39.469 15.187 -1.722 0.029  0.347  O13  MAZ 7  
MAZ C16  C16  C 0 1 N N N N Y Y 4.248 39.002 16.344 -3.045 0.166  0.141  C16  MAZ 8  
MAZ O18  O18  O 0 1 N N N N Y Y 4.844 39.342 17.437 -3.496 0.086  -0.983 O18  MAZ 9  
MAZ N11  N11  N 0 1 N N N N N N 2.653 44.417 17.025 3.495  1.797  0.093  N11  MAZ 10 
MAZ C5   C5   C 0 1 Y N N N N N 3.837 43.812 16.783 2.679  0.665  0.041  C5   MAZ 11 
MAZ HC1  HC1  H 0 1 N N N N N N 7.186 44.008 17.479 2.783  -2.666 0.590  HC1  MAZ 12 
MAZ HC2  HC2  H 0 1 N N N N N N 7.208 41.919 16.042 0.431  -2.453 -0.103 HC2  MAZ 13 
MAZ HC4  HC4  H 0 1 N N N N N N 2.929 42.306 15.529 0.947  1.749  -0.611 HC4  MAZ 14 
MAZ HC6  HC6  H 0 1 N N N N N N 5.020 45.190 17.945 4.226  -0.675 0.680  HC6  MAZ 15 
MAZ H121 H121 H 0 0 N N N N N N 4.149 41.091 14.072 -0.998 0.618  -1.518 H121 MAZ 16 
MAZ H122 H122 H 0 0 N N N N N N 5.902 40.749 14.264 -1.213 -1.136 -1.307 H122 MAZ 17 
MAZ H111 H111 H 0 0 N N N N N N 2.798 45.208 17.620 3.135  2.666  -0.142 H111 MAZ 18 
MAZ H112 H112 H 0 0 N N N N N N 2.251 44.719 16.161 4.423  1.714  0.365  H112 MAZ 19 
MAZ OXT  OXT  O 0 1 N Y N N Y Y ?     ?      ?      -3.867 0.392  1.181  O1   MAZ 20 
MAZ HXT  HXT  H 0 1 N Y N N Y Y ?     ?      ?      -4.810 0.484  0.984  H1   MAZ 21 
# 
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 
MAZ C1  C2   DOUB Y N 1  
MAZ C1  C6   SING Y N 2  
MAZ C1  HC1  SING N N 3  
MAZ C2  C3   SING Y N 4  
MAZ C2  HC2  SING N N 5  
MAZ C3  C4   DOUB Y N 6  
MAZ C3  C12  SING N N 7  
MAZ C4  C5   SING Y N 8  
MAZ C4  HC4  SING N N 9  
MAZ C6  C5   DOUB Y N 10 
MAZ C6  HC6  SING N N 11 
MAZ C12 O13  SING N N 12 
MAZ C12 H121 SING N N 13 
MAZ C12 H122 SING N N 14 
MAZ O13 C16  SING N N 15 
MAZ C16 O18  DOUB N N 16 
MAZ N11 C5   SING N N 17 
MAZ N11 H111 SING N N 18 
MAZ N11 H112 SING N N 19 
MAZ C16 OXT  SING N N 20 
MAZ OXT HXT  SING N N 21 
# 
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 
MAZ SMILES           ACDLabs              10.04 "O=COCc1cc(N)ccc1"                                                     
MAZ InChI            InChI                1.06  "InChI=1S/C8H9NO3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5,9H2,(H,10,11)" 
MAZ InChIKey         InChI                1.06  CWAAZOLITXUAMV-UHFFFAOYSA-N                                            
MAZ SMILES_CANONICAL CACTVS               3.385 "Nc1cccc(COC(O)=O)c1"                                                  
MAZ SMILES           CACTVS               3.385 "Nc1cccc(COC(O)=O)c1"                                                  
MAZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N)COC(=O)O"                                                
MAZ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)N)COC(=O)O"                                                
# 
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 
MAZ "SYSTEMATIC NAME" ACDLabs              10.04 "3-aminobenzyl formate"                    
MAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3-aminophenyl)methyl hydrogen carbonate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      MAZ 
_pdbx_chem_comp_synonyms.name         "META-AMINO BENZYLOCARBONYL" 
_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 
MAZ "Create component"   2001-09-21 RCSB 
MAZ "Modify descriptor"  2011-06-04 RCSB 
MAZ "Modify synonyms"    2021-03-01 PDBE 
MAZ "Modify backbone"    2023-11-03 PDBE 
MAZ "Other modification" 2024-06-28 PDBE 
# 
