data_A1EG8
# 
_chem_comp.id                                    A1EG8 
_chem_comp.name                                  Bufotenin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N,N-Dimethyl-5-hydroxytryptamine " 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        204.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EG8 
_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        9KVI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EG8 C10 C1  C 0 1 Y N N N N N 119.469 107.232 82.764 -0.963 -0.283 -0.196 C10 A1EG8 1  
A1EG8 C13 C2  C 0 1 Y N N N N N 121.927 106.958 81.461 -3.590 0.438  0.317  C13 A1EG8 2  
A1EG8 C01 C3  C 0 1 N N N N N N 114.284 108.156 82.611 4.241  1.551  1.039  C01 A1EG8 3  
A1EG8 C03 C4  C 0 1 N N N N N N 115.585 109.532 81.123 4.535  -0.255 -0.546 C03 A1EG8 4  
A1EG8 C04 C5  C 0 1 N N N N N N 116.483 109.046 83.307 2.346  0.192  0.387  C04 A1EG8 5  
A1EG8 C05 C6  C 0 1 N N N N N N 116.899 107.538 83.361 1.613  -0.388 -0.825 C05 A1EG8 6  
A1EG8 C06 C7  C 0 1 Y N N N N N 118.411 107.342 83.708 0.306  -0.991 -0.380 C06 A1EG8 7  
A1EG8 C07 C8  C 0 1 Y N N N N N 118.982 107.230 85.012 0.084  -2.280 -0.077 C07 A1EG8 8  
A1EG8 C09 C9  C 0 1 Y N N N N N 120.623 107.066 83.497 -1.892 -1.251 0.224  C09 A1EG8 9  
A1EG8 C11 C10 C 0 1 Y N N N N N 119.530 107.265 81.339 -1.363 1.046  -0.355 C11 A1EG8 10 
A1EG8 C12 C11 C 0 1 Y N N N N N 120.738 107.130 80.703 -2.672 1.399  -0.098 C12 A1EG8 11 
A1EG8 C14 C12 C 0 1 Y N N N N N 121.874 106.926 82.827 -3.205 -0.873 0.483  C14 A1EG8 12 
A1EG8 N02 N1  N 0 1 N N N N N N 115.249 109.278 82.519 3.621  0.780  -0.047 N02 A1EG8 13 
A1EG8 N08 N2  N 0 1 Y N N N N N 120.283 107.070 84.866 -1.223 -2.455 0.286  N08 A1EG8 14 
A1EG8 O15 O1  O 0 1 N N N N N N 120.804 107.163 79.248 -3.067 2.692  -0.251 O15 A1EG8 15 
A1EG8 H1  H1  H 0 1 N N N N N N 122.876 106.852 80.957 -4.611 0.726  0.520  H1  A1EG8 16 
A1EG8 H2  H2  H 0 1 N N N N N N 114.036 107.971 83.667 5.182  1.976  0.691  H2  A1EG8 17 
A1EG8 H3  H3  H 0 1 N N N N N N 113.368 108.414 82.059 3.570  2.355  1.343  H3  A1EG8 18 
A1EG8 H4  H4  H 0 1 N N N N N N 114.732 107.251 82.175 4.430  0.895  1.888  H4  A1EG8 19 
A1EG8 H5  H5  H 0 1 N N N N N N 116.301 110.365 81.063 4.791  -0.937 0.265  H5  A1EG8 20 
A1EG8 H6  H6  H 0 1 N N N N N N 116.036 108.629 80.684 4.051  -0.811 -1.349 H6  A1EG8 21 
A1EG8 H7  H7  H 0 1 N N N N N N 114.672 109.793 80.568 5.443  0.215  -0.926 H7  A1EG8 22 
A1EG8 H8  H8  H 0 1 N N N N N N 117.303 109.620 82.851 1.730  0.962  0.850  H8  A1EG8 23 
A1EG8 H9  H9  H 0 1 N N N N N N 116.315 109.400 84.335 2.539  -0.602 1.108  H9  A1EG8 24 
A1EG8 H10 H10 H 0 1 N N N N N N 116.293 107.033 84.128 1.420  0.406  -1.546 H10 A1EG8 25 
A1EG8 H11 H11 H 0 1 N N N N N N 116.701 107.083 82.379 2.230  -1.158 -1.288 H11 A1EG8 26 
A1EG8 H12 H12 H 0 1 N N N N N N 118.446 107.269 85.949 0.828  -3.063 -0.114 H12 A1EG8 27 
A1EG8 H13 H13 H 0 1 N N N N N N 118.627 107.396 80.762 -0.652 1.793  -0.677 H13 A1EG8 28 
A1EG8 H14 H14 H 0 1 N N N N N N 122.781 106.795 83.399 -3.925 -1.611 0.806  H14 A1EG8 29 
A1EG8 H16 H16 H 0 1 N N N N N N 120.935 106.966 85.618 -1.620 -3.301 0.548  H16 A1EG8 30 
A1EG8 H17 H17 H 0 1 N N N N N N 121.706 107.057 78.969 -3.391 2.901  -1.138 H17 A1EG8 31 
# 
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 
A1EG8 O15 C12 SING N N 1  
A1EG8 C12 C11 DOUB Y N 2  
A1EG8 C12 C13 SING Y N 3  
A1EG8 C03 N02 SING N N 4  
A1EG8 C11 C10 SING Y N 5  
A1EG8 C13 C14 DOUB Y N 6  
A1EG8 N02 C01 SING N N 7  
A1EG8 N02 C04 SING N N 8  
A1EG8 C10 C09 DOUB Y N 9  
A1EG8 C10 C06 SING Y N 10 
A1EG8 C14 C09 SING Y N 11 
A1EG8 C04 C05 SING N N 12 
A1EG8 C05 C06 SING N N 13 
A1EG8 C09 N08 SING Y N 14 
A1EG8 C06 C07 DOUB Y N 15 
A1EG8 N08 C07 SING Y N 16 
A1EG8 C13 H1  SING N N 17 
A1EG8 C01 H2  SING N N 18 
A1EG8 C01 H3  SING N N 19 
A1EG8 C01 H4  SING N N 20 
A1EG8 C03 H5  SING N N 21 
A1EG8 C03 H6  SING N N 22 
A1EG8 C03 H7  SING N N 23 
A1EG8 C04 H8  SING N N 24 
A1EG8 C04 H9  SING N N 25 
A1EG8 C05 H10 SING N N 26 
A1EG8 C05 H11 SING N N 27 
A1EG8 C07 H12 SING N N 28 
A1EG8 C11 H13 SING N N 29 
A1EG8 C14 H14 SING N N 30 
A1EG8 N08 H16 SING N N 31 
A1EG8 O15 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 
A1EG8 InChI            InChI                1.06  "InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3" 
A1EG8 InChIKey         InChI                1.06  VTTONGPRPXSUTJ-UHFFFAOYSA-N                                                                
A1EG8 SMILES_CANONICAL CACTVS               3.385 "CN(C)CCc1c[nH]c2ccc(O)cc12"                                                               
A1EG8 SMILES           CACTVS               3.385 "CN(C)CCc1c[nH]c2ccc(O)cc12"                                                               
A1EG8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCc1c[nH]c2c1cc(cc2)O"                                                               
A1EG8 SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCc1c[nH]c2c1cc(cc2)O"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EG8 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-[2-(dimethylamino)ethyl]-1~{H}-indol-5-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EG8 "Create component" 2024-12-09 PDBC 
A1EG8 "Initial release"  2025-12-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EG8 
_pdbx_chem_comp_synonyms.name         "N,N-Dimethyl-5-hydroxytryptamine " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
