data_ZGF
# 
_chem_comp.id                                    ZGF 
_chem_comp.name                                  "N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-23 
_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                        213.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZGF 
_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        7G9F 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
ZGF C10  C1  C  0 1 N N N N N N -5.934 -24.775 50.045 3.793  0.908  0.246  C10  ZGF 1  
ZGF C13  C2  C  0 1 Y N N N N N -3.395 -22.149 50.126 1.173  -1.507 -0.170 C13  ZGF 2  
ZGF C02  C3  C  0 1 N N N N N N 1.560  -22.824 53.569 -4.112 1.497  0.045  C02  ZGF 3  
ZGF C03  C4  C  0 1 N N N N N N 0.454  -23.014 52.531 -2.619 1.318  -0.062 C03  ZGF 4  
ZGF O04  O1  O  0 1 N N N N N N 0.738  -23.292 51.428 -1.939 2.184  -0.569 O04  ZGF 5  
ZGF N05  N1  N  0 1 N N N N N N -0.946 -22.870 52.880 -2.041 0.194  0.407  N05  ZGF 6  
ZGF C06  C5  C  0 1 Y N N N N N -2.035 -23.032 51.927 -0.667 -0.015 0.224  C06  ZGF 7  
ZGF C07  C6  C  0 1 Y N N N N N -2.892 -24.125 52.029 0.210  1.061  0.257  C07  ZGF 8  
ZGF C08  C7  C  0 1 Y N N N N N -3.994 -24.240 51.133 1.567  0.853  0.076  C08  ZGF 9  
ZGF O09  O2  O  0 1 N N N N N N -4.975 -25.246 50.960 2.620  1.722  0.063  O09  ZGF 10 
ZGF O11  O3  O  0 1 N N N N N N -5.388 -23.628 49.455 3.407  -0.373 -0.286 O11  ZGF 11 
ZGF C12  C8  C  0 1 Y N N N N N -4.239 -23.276 50.198 2.050  -0.435 -0.138 C12  ZGF 12 
ZGF C14  C9  C  0 1 Y N N N N N -2.309 -22.040 50.979 -0.183 -1.299 0.011  C14  ZGF 13 
ZGF CL15 CL1 CL 0 0 N N N N N N -1.281 -20.598 50.807 -1.280 -2.644 -0.031 CL15 ZGF 14 
ZGF H1   H1  H  0 1 N N N N N N -6.869 -24.525 50.568 4.634  1.317  -0.313 H1   ZGF 15 
ZGF H2   H2  H  0 1 N N N N N N -6.135 -25.538 49.279 4.041  0.826  1.304  H2   ZGF 16 
ZGF H3   H3  H  0 1 N N N N N N -3.595 -21.370 49.405 1.547  -2.506 -0.336 H3   ZGF 17 
ZGF H4   H4  H  0 1 N N N N N N 2.540  -22.988 53.096 -4.352 1.986  0.989  H4   ZGF 18 
ZGF H5   H5  H  0 1 N N N N N N 1.514  -21.801 53.971 -4.464 2.114  -0.782 H5   ZGF 19 
ZGF H6   H6  H  0 1 N N N N N N 1.423  -23.546 54.387 -4.599 0.523  0.005  H6   ZGF 20 
ZGF H7   H7  H  0 1 N N N N N N -1.176 -22.647 53.827 -2.575 -0.469 0.871  H7   ZGF 21 
ZGF H8   H8  H  0 1 N N N N N N -2.723 -24.880 52.782 -0.167 2.059  0.423  H8   ZGF 22 
# 
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 
ZGF O11  C10 SING N N 1  
ZGF O11  C12 SING N N 2  
ZGF C10  O09 SING N N 3  
ZGF C13  C12 DOUB Y N 4  
ZGF C13  C14 SING Y N 5  
ZGF C12  C08 SING Y N 6  
ZGF CL15 C14 SING N N 7  
ZGF O09  C08 SING N N 8  
ZGF C14  C06 DOUB Y N 9  
ZGF C08  C07 DOUB Y N 10 
ZGF O04  C03 DOUB N N 11 
ZGF C06  C07 SING Y N 12 
ZGF C06  N05 SING N N 13 
ZGF C03  N05 SING N N 14 
ZGF C03  C02 SING N N 15 
ZGF C10  H1  SING N N 16 
ZGF C10  H2  SING N N 17 
ZGF C13  H3  SING N N 18 
ZGF C02  H4  SING N N 19 
ZGF C02  H5  SING N N 20 
ZGF C02  H6  SING N N 21 
ZGF N05  H7  SING N N 22 
ZGF C07  H8  SING N N 23 
# 
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 
ZGF SMILES           ACDLabs              12.01 "CC(=O)Nc1cc2OCOc2cc1Cl"                                                           
ZGF InChI            InChI                1.06  "InChI=1S/C9H8ClNO3/c1-5(12)11-7-3-9-8(2-6(7)10)13-4-14-9/h2-3H,4H2,1H3,(H,11,12)" 
ZGF InChIKey         InChI                1.06  WITYEMPIFDFQAG-UHFFFAOYSA-N                                                        
ZGF SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1cc2OCOc2cc1Cl"                                                           
ZGF SMILES           CACTVS               3.385 "CC(=O)Nc1cc2OCOc2cc1Cl"                                                           
ZGF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cc2c(cc1Cl)OCO2"                                                         
ZGF SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cc2c(cc1Cl)OCO2"                                                         
# 
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 
ZGF "SYSTEMATIC NAME" ACDLabs              12.01 "N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide"     
ZGF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(6-chloranyl-1,3-benzodioxol-5-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZGF "Create component" 2023-06-23 RCSB 
ZGF "Initial release"  2023-07-12 RCSB 
ZGF "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZGF 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C02 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
