data_A1BFH
# 
_chem_comp.id                                    A1BFH 
_chem_comp.name                                  "N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        193.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFH 
_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        7HM7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BFH N1  N1  N 0 1 N N N N N N -41.520 -17.268 -23.527 2.179  0.405  0.242  N1  A1BFH 1  
A1BFH C4  C1  C 0 1 Y N N N N N -42.054 -14.940 -22.892 0.051  -0.739 0.271  C4  A1BFH 2  
A1BFH C5  C2  C 0 1 Y N N N N N -41.609 -13.653 -22.791 -1.331 -0.705 0.196  C5  A1BFH 3  
A1BFH C6  C3  C 0 1 N N N N N N -41.304 -11.539 -22.208 -3.471 -1.135 -0.276 C6  A1BFH 4  
A1BFH C7  C4  C 0 1 Y N N N N N -40.308 -13.302 -23.095 -1.987 0.509  0.012  C7  A1BFH 5  
A1BFH C8  C5  C 0 1 Y N N N N N -39.400 -14.227 -23.525 -1.256 1.681  -0.097 C8  A1BFH 6  
A1BFH C10 C6  C 0 1 N N N N N N -38.827 -16.587 -24.121 0.915  2.924  -0.140 C10 A1BFH 7  
A1BFH C1  C7  C 0 1 N N N N N N -42.825 -19.292 -23.480 4.336  -0.798 0.115  C1  A1BFH 8  
A1BFH C2  C8  C 0 1 N N N N N N -42.461 -17.974 -22.860 2.845  -0.720 -0.084 C2  A1BFH 9  
A1BFH C3  C9  C 0 1 Y N N N N N -41.134 -15.914 -23.333 0.780  0.438  0.167  C3  A1BFH 10 
A1BFH C9  C10 C 0 1 Y N N N N N -39.816 -15.558 -23.648 0.123  1.647  -0.022 C9  A1BFH 11 
A1BFH O1  O1  O 0 1 N N N N N N -42.979 -17.585 -21.821 2.243  -1.671 -0.537 O1  A1BFH 12 
A1BFH O2  O2  O 0 1 N N N N N N -42.308 -12.537 -22.414 -2.265 -1.699 0.273  O2  A1BFH 13 
A1BFH O3  O3  O 0 1 N N N N N N -40.119 -11.951 -22.891 -3.333 0.276  -0.028 O3  A1BFH 14 
A1BFH H4  H1  H 0 1 N N N N N N -41.034 -17.761 -24.248 2.667  1.191  0.532  H4  A1BFH 15 
A1BFH H5  H2  H 0 1 N N N N N N -43.072 -15.202 -22.644 0.562  -1.679 0.414  H5  A1BFH 16 
A1BFH H6  H3  H 0 1 N N N N N N -41.649 -10.575 -22.610 -3.534 -1.332 -1.346 H6  A1BFH 17 
A1BFH H7  H4  H 0 1 N N N N N N -41.097 -11.435 -21.133 -4.348 -1.530 0.237  H7  A1BFH 18 
A1BFH H8  H5  H 0 1 N N N N N N -38.387 -13.939 -23.764 -1.765 2.623  -0.240 H8  A1BFH 19 
A1BFH H9  H6  H 0 1 N N N N N N -38.303 -17.017 -23.255 1.054  3.358  0.850  H9  A1BFH 20 
A1BFH H11 H7  H 0 1 N N N N N N -39.358 -17.384 -24.661 1.888  2.708  -0.582 H11 A1BFH 21 
A1BFH H10 H8  H 0 1 N N N N N N -38.097 -16.112 -24.793 0.377  3.628  -0.773 H10 A1BFH 22 
A1BFH H2  H9  H 0 1 N N N N N N -43.586 -19.791 -22.862 4.695  -1.777 -0.202 H2  A1BFH 23 
A1BFH H1  H10 H 0 1 N N N N N N -43.226 -19.123 -24.490 4.822  -0.023 -0.478 H1  A1BFH 24 
A1BFH H3  H11 H 0 1 N N N N N N -41.929 -19.927 -23.543 4.571  -0.649 1.169  H3  A1BFH 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 
A1BFH C1  C2  SING N N 1  
A1BFH C2  O1  DOUB N N 2  
A1BFH C2  N1  SING N N 3  
A1BFH N1  C3  SING N N 4  
A1BFH C3  C4  DOUB Y N 5  
A1BFH C4  C5  SING Y N 6  
A1BFH C5  O2  SING N N 7  
A1BFH O2  C6  SING N N 8  
A1BFH C6  O3  SING N N 9  
A1BFH O3  C7  SING N N 10 
A1BFH C7  C8  SING Y N 11 
A1BFH C8  C9  DOUB Y N 12 
A1BFH C9  C10 SING N N 13 
A1BFH C3  C9  SING Y N 14 
A1BFH C5  C7  DOUB Y N 15 
A1BFH N1  H4  SING N N 16 
A1BFH C4  H5  SING N N 17 
A1BFH C6  H6  SING N N 18 
A1BFH C6  H7  SING N N 19 
A1BFH C8  H8  SING N N 20 
A1BFH C10 H9  SING N N 21 
A1BFH C10 H11 SING N N 22 
A1BFH C10 H10 SING N N 23 
A1BFH C1  H2  SING N N 24 
A1BFH C1  H1  SING N N 25 
A1BFH C1  H3  SING N N 26 
# 
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 
A1BFH SMILES           ACDLabs              14.52   "CC(=O)Nc1cc2OCOc2cc1C"                                                              
A1BFH InChI            InChI                1.06    "InChI=1S/C10H11NO3/c1-6-3-9-10(14-5-13-9)4-8(6)11-7(2)12/h3-4H,5H2,1-2H3,(H,11,12)" 
A1BFH InChIKey         InChI                1.06    AQEGZDFRJZQYSE-UHFFFAOYSA-N                                                          
A1BFH SMILES_CANONICAL CACTVS               3.385   "CC(=O)Nc1cc2OCOc2cc1C"                                                              
A1BFH SMILES           CACTVS               3.385   "CC(=O)Nc1cc2OCOc2cc1C"                                                              
A1BFH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1NC(=O)C)OCO2"                                                            
A1BFH SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1NC(=O)C)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 
A1BFH "SYSTEMATIC NAME" ACDLabs              14.52   "N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide"  
A1BFH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(6-methyl-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 
A1BFH "Create component" 2024-11-04 RCSB 
A1BFH "Initial release"  2024-11-27 RCSB 
# 
