data_A1AFW
# 
_chem_comp.id                                    A1AFW 
_chem_comp.name                                  Mescaline 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(3,4,5-trimethoxyphenyl)ethan-1-amine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-26 
_chem_comp.pdbx_modified_date                    2025-11-12 
_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                        211.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AFW 
_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        9AS5 
_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 
A1AFW C01 C1  C 0 1 N N N N N N 124.942 140.449 93.313 -0.716 3.576  0.234  C01 A1AFW 1  
A1AFW O02 O1  O 0 1 N N N N N N 126.217 139.888 93.187 -1.481 2.371  0.153  O02 A1AFW 2  
A1AFW C03 C2  C 0 1 Y N N N N N 126.481 138.895 94.133 -0.796 1.199  0.224  C03 A1AFW 3  
A1AFW C05 C3  C 0 1 Y N N N N N 125.731 137.016 95.411 1.280  0.016  0.441  C05 A1AFW 4  
A1AFW C06 C4  C 0 1 Y N N N N N 126.979 136.918 96.003 0.606  -1.189 0.370  C06 A1AFW 5  
A1AFW C07 C5  C 0 1 Y N N N N N 127.980 137.809 95.659 -0.773 -1.206 0.219  C07 A1AFW 6  
A1AFW C08 C6  C 0 1 Y N N N N N 127.732 138.799 94.721 -1.477 -0.010 0.146  C08 A1AFW 7  
A1AFW C10 C7  C 0 1 N N N N N N 129.201 139.557 93.059 -3.337 -0.025 -1.338 C10 A1AFW 8  
A1AFW C12 C8  C 0 1 N N N N N N 129.591 138.783 97.070 -0.647 -3.581 0.238  C12 A1AFW 9  
A1AFW C04 C9  C 0 1 Y N N N N N 125.482 138.005 94.478 0.583  1.207  0.369  C04 A1AFW 10 
A1AFW C13 C10 C 0 1 N N N N N N 124.622 136.040 95.786 2.778  0.030  0.599  C13 A1AFW 11 
A1AFW C14 C11 C 0 1 N N N N N N 123.463 136.082 94.793 3.437  0.036  -0.782 C14 A1AFW 12 
A1AFW N15 N1  N 0 1 N N N N N N 122.415 135.171 95.208 4.897  0.050  -0.629 N15 A1AFW 13 
A1AFW O09 O2  O 0 1 N N N N N N 128.737 139.703 94.368 -2.830 -0.023 -0.002 O09 A1AFW 14 
A1AFW O11 O3  O 0 1 N N N N N N 129.239 137.700 96.259 -1.435 -2.392 0.149  O11 A1AFW 15 
A1AFW H1  H1  H 0 1 N N N N N N 124.802 141.220 92.541 0.003  3.605  -0.585 H1  A1AFW 16 
A1AFW H2  H2  H 0 1 N N N N N N 124.182 139.663 93.189 -1.382 4.435  0.165  H2  A1AFW 17 
A1AFW H3  H3  H 0 1 N N N N N N 124.839 140.905 94.309 -0.184 3.604  1.185  H3  A1AFW 18 
A1AFW H4  H4  H 0 1 N N N N N N 127.171 136.146 96.733 1.154  -2.118 0.427  H4  A1AFW 19 
A1AFW H5  H5  H 0 1 N N N N N N 129.986 140.302 92.862 -2.994 0.869  -1.858 H5  A1AFW 20 
A1AFW H6  H6  H 0 1 N N N N N N 129.614 138.546 92.927 -2.977 -0.911 -1.862 H6  A1AFW 21 
A1AFW H7  H7  H 0 1 N N N N N N 128.368 139.708 92.356 -4.426 -0.036 -1.313 H7  A1AFW 22 
A1AFW H8  H8  H 0 1 N N N N N N 130.590 138.612 97.497 0.075  -3.601 -0.578 H8  A1AFW 23 
A1AFW H9  H9  H 0 1 N N N N N N 129.602 139.703 96.468 -0.119 -3.597 1.191  H9  A1AFW 24 
A1AFW H10 H10 H 0 1 N N N N N N 128.857 138.886 97.883 -1.297 -4.453 0.168  H10 A1AFW 25 
A1AFW H11 H11 H 0 1 N N N N N N 124.507 138.082 94.019 1.113  2.147  0.425  H11 A1AFW 26 
A1AFW H12 H12 H 0 1 N N N N N N 124.243 136.300 96.785 3.078  0.924  1.147  H12 A1AFW 27 
A1AFW H13 H13 H 0 1 N N N N N N 125.037 135.021 95.805 3.095  -0.856 1.148  H13 A1AFW 28 
A1AFW H14 H14 H 0 1 N N N N N N 123.827 135.788 93.797 3.137  -0.858 -1.331 H14 A1AFW 29 
A1AFW H15 H15 H 0 1 N N N N N N 123.059 137.104 94.749 3.120  0.922  -1.332 H15 A1AFW 30 
A1AFW H16 H16 H 0 1 N N N N N N 121.662 135.207 94.551 5.209  -0.728 -0.067 H16 A1AFW 31 
A1AFW H17 H17 H 0 1 N N N N N N 122.779 134.240 95.247 5.355  0.053  -1.528 H17 A1AFW 32 
# 
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 
A1AFW C10 O09 SING N N 1  
A1AFW O02 C01 SING N N 2  
A1AFW O02 C03 SING N N 3  
A1AFW C03 C04 DOUB Y N 4  
A1AFW C03 C08 SING Y N 5  
A1AFW O09 C08 SING N N 6  
A1AFW C04 C05 SING Y N 7  
A1AFW C08 C07 DOUB Y N 8  
A1AFW C14 N15 SING N N 9  
A1AFW C14 C13 SING N N 10 
A1AFW C05 C13 SING N N 11 
A1AFW C05 C06 DOUB Y N 12 
A1AFW C07 C06 SING Y N 13 
A1AFW C07 O11 SING N N 14 
A1AFW O11 C12 SING N N 15 
A1AFW C01 H1  SING N N 16 
A1AFW C01 H2  SING N N 17 
A1AFW C01 H3  SING N N 18 
A1AFW C06 H4  SING N N 19 
A1AFW C10 H5  SING N N 20 
A1AFW C10 H6  SING N N 21 
A1AFW C10 H7  SING N N 22 
A1AFW C12 H8  SING N N 23 
A1AFW C12 H9  SING N N 24 
A1AFW C12 H10 SING N N 25 
A1AFW C04 H11 SING N N 26 
A1AFW C13 H12 SING N N 27 
A1AFW C13 H13 SING N N 28 
A1AFW C14 H14 SING N N 29 
A1AFW C14 H15 SING N N 30 
A1AFW N15 H16 SING N N 31 
A1AFW N15 H17 SING N N 32 
# 
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 
A1AFW SMILES           ACDLabs              12.01 "COc1c(cc(cc1OC)CCN)OC"                                                          
A1AFW InChI            InChI                1.06  "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3" 
A1AFW InChIKey         InChI                1.06  RHCSKNNOAZULRK-UHFFFAOYSA-N                                                      
A1AFW SMILES_CANONICAL CACTVS               3.385 "COc1cc(CCN)cc(OC)c1OC"                                                          
A1AFW SMILES           CACTVS               3.385 "COc1cc(CCN)cc(OC)c1OC"                                                          
A1AFW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)CCN"                                                          
A1AFW SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)CCN"                                                          
# 
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 
A1AFW "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3,4,5-trimethoxyphenyl)ethan-1-amine" 
A1AFW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3,4,5-trimethoxyphenyl)ethanamine"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AFW "Create component" 2024-02-26 RCSB 
A1AFW "Initial release"  2025-04-02 RCSB 
A1AFW "Modify name"      2025-11-12 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AFW 
_pdbx_chem_comp_synonyms.name         "2-(3,4,5-trimethoxyphenyl)ethan-1-amine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
