data_ZFI
# 
_chem_comp.id                                    ZFI 
_chem_comp.name                                  "N-[2-(methanesulfonyl)phenyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O3 S" 
_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                        213.254 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZFI 
_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        7G9C 
_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 
ZFI C10 C1  C 0 1 Y N N N N N 35.414 -42.925 31.546 0.558  0.611  0.248  C10 ZFI 1  
ZFI C01 C2  C 0 1 N N N N N N 36.713 -39.548 31.273 -1.005 -1.846 -1.406 C01 ZFI 2  
ZFI S02 S1  S 0 1 N N N N N N 35.737 -40.371 32.568 -1.661 -0.975 0.044  S02 ZFI 3  
ZFI O03 O1  O 0 1 N N N N N N 34.314 -40.036 32.434 -3.025 -0.629 -0.157 O03 ZFI 4  
ZFI O04 O2  O 0 1 N N N N N N 36.037 -39.839 33.903 -1.236 -1.611 1.242  O04 ZFI 5  
ZFI C05 C3  C 0 1 Y N N N N N 36.108 -42.150 32.460 -0.816 0.571  0.049  C05 ZFI 6  
ZFI C06 C4  C 0 1 Y N N N N N 37.116 -42.715 33.225 -1.519 1.743  -0.145 C06 ZFI 7  
ZFI C07 C5  C 0 1 Y N N N N N 37.381 -44.071 33.112 -0.857 2.957  -0.141 C07 ZFI 8  
ZFI C08 C6  C 0 1 Y N N N N N 36.687 -44.848 32.194 0.511  3.001  0.056  C08 ZFI 9  
ZFI C09 C7  C 0 1 Y N N N N N 35.701 -44.276 31.405 1.220  1.832  0.251  C09 ZFI 10 
ZFI N11 N1  N 0 1 N N N N N N 34.394 -42.230 30.782 1.272  -0.575 0.450  N11 ZFI 11 
ZFI C12 C8  C 0 1 N N N N N N 33.524 -42.797 29.777 2.527  -0.695 -0.027 C12 ZFI 12 
ZFI O13 O3  O 0 1 N N N N N N 33.582 -43.939 29.471 3.068  0.252  -0.558 O13 ZFI 13 
ZFI C14 C9  C 0 1 N N N N N N 32.544 -41.840 29.092 3.259  -2.006 0.101  C14 ZFI 14 
ZFI H1  H1  H 0 1 N N N N N N 37.775 -39.811 31.390 -1.478 -2.824 -1.488 H1  ZFI 15 
ZFI H2  H2  H 0 1 N N N N N N 36.361 -39.877 30.284 -1.214 -1.265 -2.304 H2  ZFI 16 
ZFI H3  H3  H 0 1 N N N N N N 36.594 -38.458 31.361 0.072  -1.971 -1.298 H3  ZFI 17 
ZFI H4  H4  H 0 1 N N N N N N 37.691 -42.103 33.904 -2.588 1.712  -0.300 H4  ZFI 18 
ZFI H5  H5  H 0 1 N N N N N N 38.132 -44.526 33.742 -1.409 3.873  -0.293 H5  ZFI 19 
ZFI H6  H6  H 0 1 N N N N N N 36.916 -45.899 32.095 1.026  3.951  0.058  H6  ZFI 20 
ZFI H7  H7  H 0 1 N N N N N N 35.161 -44.876 30.687 2.288  1.867  0.405  H7  ZFI 21 
ZFI H8  H8  H 0 1 N N N N N N 34.281 -41.255 30.971 0.864  -1.310 0.933  H8  ZFI 22 
ZFI H9  H9  H 0 1 N N N N N N 31.966 -42.388 28.333 2.619  -2.733 0.601  H9  ZFI 23 
ZFI H10 H10 H 0 1 N N N N N N 31.858 -41.419 29.842 3.520  -2.374 -0.892 H10 ZFI 24 
ZFI H11 H11 H 0 1 N N N N N N 33.104 -41.026 28.609 4.168  -1.860 0.684  H11 ZFI 25 
# 
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 
ZFI C14 C12 SING N N 1  
ZFI O13 C12 DOUB N N 2  
ZFI C12 N11 SING N N 3  
ZFI N11 C10 SING N N 4  
ZFI C01 S02 SING N N 5  
ZFI C09 C10 DOUB Y N 6  
ZFI C09 C08 SING Y N 7  
ZFI C10 C05 SING Y N 8  
ZFI C08 C07 DOUB Y N 9  
ZFI O03 S02 DOUB N N 10 
ZFI C05 S02 SING N N 11 
ZFI C05 C06 DOUB Y N 12 
ZFI S02 O04 DOUB N N 13 
ZFI C07 C06 SING Y N 14 
ZFI C01 H1  SING N N 15 
ZFI C01 H2  SING N N 16 
ZFI C01 H3  SING N N 17 
ZFI C06 H4  SING N N 18 
ZFI C07 H5  SING N N 19 
ZFI C08 H6  SING N N 20 
ZFI C09 H7  SING N N 21 
ZFI N11 H8  SING N N 22 
ZFI C14 H9  SING N N 23 
ZFI C14 H10 SING N N 24 
ZFI C14 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 
ZFI SMILES           ACDLabs              12.01 "O=S(C)(=O)c1ccccc1NC(C)=O"                                                    
ZFI InChI            InChI                1.06  "InChI=1S/C9H11NO3S/c1-7(11)10-8-5-3-4-6-9(8)14(2,12)13/h3-6H,1-2H3,(H,10,11)" 
ZFI InChIKey         InChI                1.06  NGWCPCSZLLJKPD-UHFFFAOYSA-N                                                    
ZFI SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccccc1[S](C)(=O)=O"                                                  
ZFI SMILES           CACTVS               3.385 "CC(=O)Nc1ccccc1[S](C)(=O)=O"                                                  
ZFI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccccc1S(=O)(=O)C"                                                    
ZFI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccccc1S(=O)(=O)C"                                                    
# 
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 
ZFI "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(methanesulfonyl)phenyl]acetamide"  
ZFI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-methylsulfonylphenyl)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 
ZFI "Create component" 2023-06-23 RCSB 
ZFI "Initial release"  2023-07-12 RCSB 
ZFI "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            ZFI 
_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               C14 
_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      ? 
# 
