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 O2" _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 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 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MAZ _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 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_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 MAZ C1 C1 C 0 1 Y N N N N N 6.265 43.629 17.061 -1.703 0.366 1.955 C1 MAZ 1 MAZ C2 C2 C 0 1 Y N N N N N 6.284 42.444 16.236 -1.574 -0.102 0.660 C2 MAZ 2 MAZ C3 C3 C 0 1 Y N N N N N 5.067 41.989 15.690 -0.335 -0.483 0.180 C3 MAZ 3 MAZ C4 C4 C 0 1 Y N N N N N 3.851 42.668 15.959 0.779 -0.392 0.991 C4 MAZ 4 MAZ C6 C6 C 0 1 Y N N N N N 5.031 44.304 17.327 -0.594 0.454 2.773 C6 MAZ 5 MAZ C12 C12 C 0 1 N N N N N N 4.937 40.817 14.788 -0.199 -0.993 -1.231 C12 MAZ 6 MAZ O13 O13 O 0 1 N N N N N N 4.630 39.469 15.187 0.066 0.120 -2.124 O13 MAZ 7 MAZ C16 C16 C 0 1 N N N Y N Y 4.248 39.002 16.344 0.225 -0.097 -3.439 C16 MAZ 8 MAZ O18 O18 O 0 1 N N N Y N Y 4.844 39.342 17.437 0.446 0.829 -4.182 O18 MAZ 9 MAZ N11 N11 N 0 1 N N N N N N 2.653 44.417 17.025 1.776 0.160 3.118 N11 MAZ 10 MAZ C5 C5 C 0 1 Y N N N N N 3.837 43.812 16.783 0.652 0.072 2.294 C5 MAZ 11 MAZ HC1 HC1 H 0 1 N N N N N N 7.186 44.008 17.479 -2.672 0.663 2.327 HC1 MAZ 12 MAZ HC2 HC2 H 0 1 N N N N N N 7.208 41.919 16.042 -2.443 -0.170 0.023 HC2 MAZ 13 MAZ HC4 HC4 H 0 1 N N N N N N 2.929 42.306 15.529 1.747 -0.690 0.615 HC4 MAZ 14 MAZ HC6 HC6 H 0 1 N N N N N N 5.020 45.190 17.945 -0.695 0.819 3.784 HC6 MAZ 15 MAZ H121 1H12 H 0 0 N N N N N N 5.983 40.695 14.470 0.624 -1.705 -1.282 H121 MAZ 16 MAZ H122 2H12 H 0 0 N N N N N N 4.119 41.090 14.105 -1.124 -1.485 -1.530 H122 MAZ 17 MAZ H16 H16 H 0 1 N N N Y N Y 3.415 38.316 16.388 0.155 -1.100 -3.833 H16 MAZ 18 MAZ H111 1H11 H 0 0 N N N N N N 2.625 45.296 16.550 1.687 0.488 4.026 H111 MAZ 19 MAZ H112 2H11 H 0 0 N N N N N N 2.549 44.566 18.008 2.645 -0.110 2.783 H112 MAZ 20 # 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 C16 H16 SING N N 17 MAZ N11 C5 SING N N 18 MAZ N11 H111 SING N N 19 MAZ N11 H112 SING N N 20 # 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 SMILES_CANONICAL CACTVS 3.341 "Nc1cccc(COC=O)c1" MAZ SMILES CACTVS 3.341 "Nc1cccc(COC=O)c1" MAZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N)COC=O" MAZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)N)COC=O" MAZ InChI InChI 1.03 "InChI=1S/C8H9NO2/c9-8-3-1-2-7(4-8)5-11-6-10/h1-4,6H,5,9H2" MAZ InChIKey InChI 1.03 HQSVUDJPQLTFFW-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 MAZ "SYSTEMATIC NAME" ACDLabs 10.04 "3-aminobenzyl formate" MAZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3-aminophenyl)methyl methanoate" # 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 # _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 ? #