data_A1CFC
# 
_chem_comp.id                                    A1CFC 
_chem_comp.name                                  "1-{4-[(R)-methanesulfinyl]phenyl}methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O S" 
_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                        169.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CFC 
_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        7IEQ 
_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 
A1CFC C10 C1  C 0 1 Y N N N N N 24.634 1.930  60.507 1.438  -1.027 -0.717 C10 A1CFC 1  
A1CFC C01 C2  C 0 1 N N N N N N 21.481 -2.385 60.829 -2.810 -0.887 1.405  C01 A1CFC 2  
A1CFC C04 C3  C 0 1 Y N N N N N 23.700 -0.274 59.909 -0.709 -0.073 -0.255 C04 A1CFC 3  
A1CFC C05 C4  C 0 1 Y N N N N N 24.981 -0.723 59.648 -0.099 1.088  0.183  C05 A1CFC 4  
A1CFC C06 C5  C 0 1 Y N N N N N 26.093 0.121  59.821 1.279  1.193  0.165  C06 A1CFC 5  
A1CFC C07 C6  C 0 1 Y N N N N N 25.941 1.445  60.256 2.048  0.136  -0.285 C07 A1CFC 6  
A1CFC C08 C7  C 0 1 N N N N N N 27.182 2.347  60.422 3.550  0.251  -0.303 C08 A1CFC 7  
A1CFC C11 C8  C 0 1 Y N N N N N 23.514 1.071  60.327 0.060  -1.130 -0.705 C11 A1CFC 8  
A1CFC N09 N1  N 0 1 N N N N N N 27.488 3.091  59.178 4.093  -0.220 0.979  N09 A1CFC 9  
A1CFC O03 O1  O 0 1 N N N N N N 21.456 -0.947 58.463 -2.889 1.151  -0.288 O03 A1CFC 10 
A1CFC S02 S1  S 0 1 N N R N N N 22.218 -1.205 59.712 -2.466 -0.205 -0.240 S02 A1CFC 11 
A1CFC H1  H1  H 0 1 N N N N N N 24.488 2.949  60.834 2.039  -1.853 -1.068 H1  A1CFC 12 
A1CFC H2  H2  H 0 1 N N N N N N 20.537 -2.754 60.402 -3.885 -1.014 1.528  H2  A1CFC 13 
A1CFC H3  H3  H 0 1 N N N N N N 22.171 -3.229 60.978 -2.316 -1.854 1.507  H3  A1CFC 14 
A1CFC H4  H4  H 0 1 N N N N N N 21.281 -1.899 61.796 -2.434 -0.205 2.167  H4  A1CFC 15 
A1CFC H5  H5  H 0 1 N N N N N N 25.130 -1.737 59.306 -0.700 1.914  0.534  H5  A1CFC 16 
A1CFC H6  H6  H 0 1 N N N N N N 27.083 -0.258 59.615 1.756  2.100  0.507  H6  A1CFC 17 
A1CFC H7  H7  H 0 1 N N N N N N 28.047 1.719  60.684 3.951  -0.359 -1.113 H7  A1CFC 18 
A1CFC H8  H8  H 0 1 N N N N N N 26.993 3.068  61.231 3.833  1.292  -0.457 H8  A1CFC 19 
A1CFC H9  H9  H 0 1 N N N N N N 22.517 1.444  60.509 -0.417 -2.037 -1.048 H9  A1CFC 20 
A1CFC H10 H10 H 0 1 N N N N N N 28.295 3.663  59.321 3.791  -1.162 1.175  H10 A1CFC 21 
A1CFC H11 H11 H 0 1 N N N N N N 27.666 2.443  58.437 5.100  -0.153 0.991  H11 A1CFC 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 
A1CFC O03 S02 DOUB N N 1  
A1CFC N09 C08 SING N N 2  
A1CFC C05 C06 DOUB Y N 3  
A1CFC C05 C04 SING Y N 4  
A1CFC S02 C04 SING N N 5  
A1CFC S02 C01 SING N N 6  
A1CFC C06 C07 SING Y N 7  
A1CFC C04 C11 DOUB Y N 8  
A1CFC C07 C08 SING N N 9  
A1CFC C07 C10 DOUB Y N 10 
A1CFC C11 C10 SING Y N 11 
A1CFC C10 H1  SING N N 12 
A1CFC C01 H2  SING N N 13 
A1CFC C01 H3  SING N N 14 
A1CFC C01 H4  SING N N 15 
A1CFC C05 H5  SING N N 16 
A1CFC C06 H6  SING N N 17 
A1CFC C08 H7  SING N N 18 
A1CFC C08 H8  SING N N 19 
A1CFC C11 H9  SING N N 20 
A1CFC N09 H10 SING N N 21 
A1CFC N09 H11 SING N N 22 
# 
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 
A1CFC SMILES           ACDLabs              14.52   "O=S(C)c1ccc(CN)cc1"                                           
A1CFC InChI            InChI                1.06    "InChI=1S/C8H11NOS/c1-11(10)8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3" 
A1CFC InChIKey         InChI                1.06    OVDPJXUHQXPHIX-UHFFFAOYSA-N                                    
A1CFC SMILES_CANONICAL CACTVS               3.385   "C[S@@](=O)c1ccc(CN)cc1"                                       
A1CFC SMILES           CACTVS               3.385   "C[S](=O)c1ccc(CN)cc1"                                         
A1CFC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)c1ccc(cc1)CN"                                           
A1CFC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)c1ccc(cc1)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 
A1CFC "SYSTEMATIC NAME" ACDLabs              14.52   "1-{4-[(R)-methanesulfinyl]phenyl}methanamine" 
A1CFC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(4-methylsulfinylphenyl)methanamine"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CFC "Create component" 2025-06-09 RCSB 
A1CFC "Initial release"  2025-11-05 RCSB 
# 
