data_A1CFD
# 
_chem_comp.id                                    A1CFD 
_chem_comp.name                                  "N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]glycinamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-09 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        206.241 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFD 
_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        7IER 
_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 
A1CFD C10 C1  C 0 1 Y N N N N N 31.575 9.023  63.504 -2.204 -0.068 0.070  C10 A1CFD 1  
A1CFD C13 C2  C 0 1 Y N N N N N 32.311 7.125  65.359 -0.982 -2.554 -0.007 C13 A1CFD 2  
A1CFD C15 C3  C 0 1 Y N N N N N 30.916 7.804  63.469 -0.835 -0.161 -0.104 C15 A1CFD 3  
A1CFD C02 C4  C 0 1 N N N N N N 30.646 4.943  59.513 3.575  0.099  0.785  C02 A1CFD 4  
A1CFD C03 C5  C 0 1 N N N N N N 29.907 5.837  60.549 2.308  0.264  -0.016 C03 A1CFD 5  
A1CFD C06 C6  C 0 1 N N R N N N 29.913 7.470  62.469 0.022  1.070  -0.261 C06 A1CFD 6  
A1CFD C07 C7  C 0 1 N N N N N N 29.302 8.730  61.777 -0.742 2.297  0.242  C07 A1CFD 7  
A1CFD C08 C8  C 0 1 N N N N N N 29.888 10.062 62.229 -2.146 2.276  -0.374 C08 A1CFD 8  
A1CFD C11 C9  C 0 1 Y N N N N N 32.573 9.329  64.449 -2.962 -1.228 0.202  C11 A1CFD 9  
A1CFD C12 C10 C 0 1 Y N N N N N 32.936 8.364  65.377 -2.352 -2.465 0.163  C12 A1CFD 10 
A1CFD C14 C11 C 0 1 Y N N N N N 31.326 6.856  64.413 -0.227 -1.405 -0.140 C14 A1CFD 11 
A1CFD N01 N1  N 0 1 N N N N N N 29.890 3.984  58.774 4.567  -0.634 -0.014 N01 A1CFD 12 
A1CFD N05 N2  N 0 1 N N N N N N 30.491 6.607  61.487 1.253  0.909  0.518  N05 A1CFD 13 
A1CFD O04 O1  O 0 1 N N N N N N 28.632 5.841  60.496 2.239  -0.185 -1.141 O04 A1CFD 14 
A1CFD O09 O2  O 0 1 N N N N N N 31.264 10.028 62.602 -2.840 1.131  0.123  O09 A1CFD 15 
A1CFD H1  H1  H 0 1 N N N N N N 32.589 6.370  66.079 -0.503 -3.521 -0.035 H1  A1CFD 16 
A1CFD H2  H2  H 0 1 N N N N N N 31.425 4.391  60.059 3.970  1.081  1.044  H2  A1CFD 17 
A1CFD H3  H3  H 0 1 N N N N N N 31.118 5.616  58.782 3.358  -0.458 1.696  H3  A1CFD 18 
A1CFD H4  H4  H 0 1 N N N N N N 29.087 6.940  62.966 0.273  1.205  -1.313 H4  A1CFD 19 
A1CFD H5  H5  H 0 1 N N N N N N 28.222 8.744  61.986 -0.817 2.263  1.329  H5  A1CFD 20 
A1CFD H6  H6  H 0 1 N N N N N N 29.464 8.636  60.693 -0.220 3.204  -0.062 H6  A1CFD 21 
A1CFD H7  H7  H 0 1 N N N N N N 29.778 10.780 61.403 -2.684 3.182  -0.093 H7  A1CFD 22 
A1CFD H8  H8  H 0 1 N N N N N N 29.309 10.411 63.097 -2.070 2.217  -1.460 H8  A1CFD 23 
A1CFD H9  H9  H 0 1 N N N N N N 33.048 10.299 64.451 -4.032 -1.160 0.335  H9  A1CFD 24 
A1CFD H10 H10 H 0 1 N N N N N N 33.701 8.576  66.110 -2.943 -3.363 0.265  H10 A1CFD 25 
A1CFD H11 H11 H 0 1 N N N N N N 30.862 5.881  64.407 0.842  -1.477 -0.272 H11 A1CFD 26 
A1CFD H12 H12 H 0 1 N N N N N N 30.496 3.488  58.152 4.736  -0.170 -0.893 H12 A1CFD 27 
A1CFD H13 H13 H 0 1 N N N N N N 29.461 3.339  59.406 5.425  -0.757 0.502  H13 A1CFD 28 
A1CFD H15 H15 H 0 1 N N N N N N 31.490 6.569  61.498 1.308  1.268  1.417  H15 A1CFD 29 
# 
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 
A1CFD N01 C02 SING N N 1  
A1CFD C02 C03 SING N N 2  
A1CFD O04 C03 DOUB N N 3  
A1CFD C03 N05 SING N N 4  
A1CFD N05 C06 SING N N 5  
A1CFD C07 C08 SING N N 6  
A1CFD C07 C06 SING N N 7  
A1CFD C08 O09 SING N N 8  
A1CFD C06 C15 SING N N 9  
A1CFD O09 C10 SING N N 10 
A1CFD C15 C10 DOUB Y N 11 
A1CFD C15 C14 SING Y N 12 
A1CFD C10 C11 SING Y N 13 
A1CFD C14 C13 DOUB Y N 14 
A1CFD C11 C12 DOUB Y N 15 
A1CFD C13 C12 SING Y N 16 
A1CFD C13 H1  SING N N 17 
A1CFD C02 H2  SING N N 18 
A1CFD C02 H3  SING N N 19 
A1CFD C06 H4  SING N N 20 
A1CFD C07 H5  SING N N 21 
A1CFD C07 H6  SING N N 22 
A1CFD C08 H7  SING N N 23 
A1CFD C08 H8  SING N N 24 
A1CFD C11 H9  SING N N 25 
A1CFD C12 H10 SING N N 26 
A1CFD C14 H11 SING N N 27 
A1CFD N01 H12 SING N N 28 
A1CFD N01 H13 SING N N 29 
A1CFD N05 H15 SING N N 30 
# 
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 
A1CFD SMILES           ACDLabs              14.52   "NCC(=O)NC1CCOc2ccccc21"                                                                             
A1CFD InChI            InChI                1.06    "InChI=1S/C11H14N2O2/c12-7-11(14)13-9-5-6-15-10-4-2-1-3-8(9)10/h1-4,9H,5-7,12H2,(H,13,14)/t9-/m1/s1" 
A1CFD InChIKey         InChI                1.06    RWJMQOAUQAINHS-SECBINFHSA-N                                                                          
A1CFD SMILES_CANONICAL CACTVS               3.385   "NCC(=O)N[C@@H]1CCOc2ccccc12"                                                                        
A1CFD SMILES           CACTVS               3.385   "NCC(=O)N[CH]1CCOc2ccccc12"                                                                          
A1CFD SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)[C@@H](CCO2)NC(=O)CN"                                                                    
A1CFD SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C(CCO2)NC(=O)CN"                                                                         
# 
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 
A1CFD "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(4R)-3,4-dihydro-2H-1-benzopyran-4-yl]glycinamide"             
A1CFD "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-azanyl-~{N}-[(4~{R})-3,4-dihydro-2~{H}-chromen-4-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 
A1CFD "Create component" 2025-06-09 RCSB 
A1CFD "Initial release"  2025-11-05 RCSB 
# 
