data_Z1L
# 
_chem_comp.id                                    Z1L 
_chem_comp.name                                  "1-anilinocyclopropane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-22 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        177.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Z1L 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7G8N 
_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.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 
Z1L C4  C1  C 0 1 Y N N -2.619 -40.119 -1.179 0.977  -0.518 0.263  C4  Z1L 1  
Z1L C5  C2  C 0 1 Y N N -1.869 -41.118 -1.788 2.140  -0.877 0.932  C5  Z1L 2  
Z1L C6  C3  C 0 1 Y N N -1.220 -40.866 -2.984 3.354  -0.353 0.533  C6  Z1L 3  
Z1L C7  C4  C 0 1 Y N N -1.321 -39.628 -3.585 3.412  0.529  -0.530 C7  Z1L 4  
Z1L C8  C5  C 0 1 Y N N -2.079 -38.640 -2.995 2.256  0.888  -1.198 C8  Z1L 5  
Z1L O1  O1  O 0 1 N N N -5.294 -42.680 1.192  -1.160 1.565  1.240  O1  Z1L 6  
Z1L C   C6  C 0 1 N N N -4.200 -42.576 0.667  -1.841 0.871  0.315  C   Z1L 7  
Z1L O   O2  O 0 1 N N N -3.741 -43.426 -0.211 -2.734 1.402  -0.302 O   Z1L 8  
Z1L C1  C7  C 0 1 N N N -3.228 -41.433 0.982  -1.492 -0.570 0.045  C1  Z1L 9  
Z1L C3  C8  C 0 1 N N N -1.909 -41.792 1.630  -1.862 -1.142 -1.324 C3  Z1L 10 
Z1L C2  C9  C 0 1 N N N -2.971 -41.133 2.442  -2.647 -1.565 -0.081 C2  Z1L 11 
Z1L N   N1  N 0 1 N N N -3.242 -40.297 0.062  -0.253 -1.046 0.665  N   Z1L 12 
Z1L C9  C10 C 0 1 Y N N -2.731 -38.879 -1.797 1.038  0.371  -0.802 C9  Z1L 13 
Z1L H1  H1  H 0 1 N N N -1.793 -42.092 -1.327 2.095  -1.565 1.763  H1  Z1L 14 
Z1L H2  H2  H 0 1 N N N -0.631 -41.643 -3.450 4.259  -0.632 1.053  H2  Z1L 15 
Z1L H3  H3  H 0 1 N N N -0.807 -39.434 -4.515 4.363  0.934  -0.843 H3  Z1L 16 
Z1L H4  H4  H 0 1 N N N -2.165 -37.674 -3.470 2.304  1.577  -2.029 H4  Z1L 17 
Z1L H5  H5  H 0 1 N N N -5.732 -43.456 0.862  -1.420 2.486  1.378  H5  Z1L 18 
Z1L H6  H6  H 0 1 N N N -1.656 -42.847 1.811  -2.359 -0.476 -2.031 H6  Z1L 19 
Z1L H7  H7  H 0 1 N N N -0.998 -41.236 1.364  -1.184 -1.874 -1.765 H7  Z1L 20 
Z1L H8  H8  H 0 1 N N N -2.842 -40.092 2.774  -2.486 -2.574 0.297  H8  Z1L 21 
Z1L H9  H9  H 0 1 N N N -3.499 -41.703 3.220  -3.660 -1.177 0.031  H9  Z1L 22 
Z1L H10 H10 H 0 1 N N N -2.901 -39.536 0.614  -0.286 -1.729 1.353  H10 Z1L 23 
Z1L H11 H11 H 0 1 N N N -3.327 -38.101 -1.342 0.135  0.652  -1.324 H11 Z1L 24 
# 
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 
Z1L C7 C8  DOUB Y N 1  
Z1L C7 C6  SING Y N 2  
Z1L C8 C9  SING Y N 3  
Z1L C6 C5  DOUB Y N 4  
Z1L C9 C4  DOUB Y N 5  
Z1L C5 C4  SING Y N 6  
Z1L C4 N   SING N N 7  
Z1L O  C   DOUB N N 8  
Z1L N  C1  SING N N 9  
Z1L C  C1  SING N N 10 
Z1L C  O1  SING N N 11 
Z1L C1 C3  SING N N 12 
Z1L C1 C2  SING N N 13 
Z1L C3 C2  SING N N 14 
Z1L C5 H1  SING N N 15 
Z1L C6 H2  SING N N 16 
Z1L C7 H3  SING N N 17 
Z1L C8 H4  SING N N 18 
Z1L O1 H5  SING N N 19 
Z1L C3 H6  SING N N 20 
Z1L C3 H7  SING N N 21 
Z1L C2 H8  SING N N 22 
Z1L C2 H9  SING N N 23 
Z1L N  H10 SING N N 24 
Z1L C9 H11 SING N N 25 
# 
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 
Z1L SMILES           ACDLabs              12.01 "O=C(O)C1(Nc2ccccc2)CC1"                                                          
Z1L InChI            InChI                1.06  "InChI=1S/C10H11NO2/c12-9(13)10(6-7-10)11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)" 
Z1L InChIKey         InChI                1.06  PEQKOXWTSSMZHA-UHFFFAOYSA-N                                                       
Z1L SMILES_CANONICAL CACTVS               3.385 "OC(=O)C1(CC1)Nc2ccccc2"                                                          
Z1L SMILES           CACTVS               3.385 "OC(=O)C1(CC1)Nc2ccccc2"                                                          
Z1L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC2(CC2)C(=O)O"                                                        
Z1L SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC2(CC2)C(=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 
Z1L "SYSTEMATIC NAME" ACDLabs              12.01 "1-anilinocyclopropane-1-carboxylic acid"      
Z1L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-phenylazanylcyclopropane-1-carboxylic 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 
Z1L "Create component" 2023-06-22 RCSB 
Z1L "Initial release"  2023-07-12 RCSB 
# 
