data_A1EG9
# 
_chem_comp.id                                    A1EG9 
_chem_comp.name                                  Cinobufotenine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H19 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "N,N,N-Trimethylserotonin " 
_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                        219.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EG9 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        9KVH 
_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 
A1EG9 C10 C1  C 0 1 Y N N N N N 143.213 129.596 105.341 ? ? ? C10 A1EG9 1  
A1EG9 C13 C2  C 0 1 Y N N N N N 143.461 129.479 102.554 ? ? ? C13 A1EG9 2  
A1EG9 C15 C3  C 0 1 Y N N N N N 144.507 129.543 104.733 ? ? ? C15 A1EG9 3  
A1EG9 C01 C4  C 0 1 N N N N N N 137.153 131.353 104.084 ? ? ? C01 A1EG9 4  
A1EG9 N02 N1  N 0 1 N N N N N N 137.083 130.292 105.063 ? ? ? N02 A1EG9 5  
A1EG9 C03 C5  C 0 1 N N N N N N 136.026 130.616 105.979 ? ? ? C03 A1EG9 6  
A1EG9 C04 C6  C 0 1 N N N N N N 136.606 129.069 104.429 ? ? ? C04 A1EG9 7  
A1EG9 C05 C7  C 0 1 N N N N N N 138.372 130.205 105.804 ? ? ? C05 A1EG9 8  
A1EG9 C06 C8  C 0 1 N N N N N N 139.525 129.643 104.926 ? ? ? C06 A1EG9 9  
A1EG9 C07 C9  C 0 1 Y N N N N N 140.982 129.662 105.429 ? ? ? C07 A1EG9 10 
A1EG9 C08 C10 C 0 1 Y N N N N N 141.467 129.690 106.715 ? ? ? C08 A1EG9 11 
A1EG9 N09 N2  N 0 1 Y N N N N N 142.807 129.659 106.647 ? ? ? N09 A1EG9 12 
A1EG9 C11 C11 C 0 1 Y N N N N N 142.091 129.589 104.557 ? ? ? C11 A1EG9 13 
A1EG9 C12 C12 C 0 1 Y N N N N N 142.203 129.528 103.149 ? ? ? C12 A1EG9 14 
A1EG9 C14 C13 C 0 1 Y N N N N N 144.613 129.486 103.351 ? ? ? C14 A1EG9 15 
A1EG9 O16 O1  O 0 1 N N N N N N 143.569 129.420 101.160 ? ? ? O16 A1EG9 16 
A1EG9 H1  H1  H 0 1 N N N N N N 145.396 129.547 105.346 ? ? ? H1  A1EG9 17 
A1EG9 H2  H2  H 0 1 N N N N N N 137.513 132.274 104.566 ? ? ? H2  A1EG9 18 
A1EG9 H3  H3  H 0 1 N N N N N N 137.846 131.065 103.280 ? ? ? H3  A1EG9 19 
A1EG9 H4  H4  H 0 1 N N N N N N 136.153 131.528 103.661 ? ? ? H4  A1EG9 20 
A1EG9 H5  H5  H 0 1 N N N N N N 135.945 129.826 106.740 ? ? ? H5  A1EG9 21 
A1EG9 H6  H6  H 0 1 N N N N N N 136.247 131.576 106.469 ? ? ? H6  A1EG9 22 
A1EG9 H7  H7  H 0 1 N N N N N N 135.076 130.694 105.430 ? ? ? H7  A1EG9 23 
A1EG9 H8  H8  H 0 1 N N N N N N 136.554 128.264 105.177 ? ? ? H8  A1EG9 24 
A1EG9 H9  H9  H 0 1 N N N N N N 135.605 129.242 104.006 ? ? ? H9  A1EG9 25 
A1EG9 H10 H10 H 0 1 N N N N N N 137.299 128.779 103.625 ? ? ? H10 A1EG9 26 
A1EG9 H11 H11 H 0 1 N N N N N N 138.236 129.544 106.673 ? ? ? H11 A1EG9 27 
A1EG9 H12 H12 H 0 1 N N N N N N 138.650 131.212 106.149 ? ? ? H12 A1EG9 28 
A1EG9 H13 H13 H 0 1 N N N N N N 139.510 130.214 103.986 ? ? ? H13 A1EG9 29 
A1EG9 H14 H14 H 0 1 N N N N N N 139.278 128.591 104.720 ? ? ? H14 A1EG9 30 
A1EG9 H15 H15 H 0 1 N N N N N N 140.876 129.730 107.618 ? ? ? H15 A1EG9 31 
A1EG9 H16 H16 H 0 1 N N N N N N 143.420 129.679 107.436 ? ? ? H16 A1EG9 32 
A1EG9 H17 H17 H 0 1 N N N N N N 141.314 129.519 102.536 ? ? ? H17 A1EG9 33 
A1EG9 H18 H18 H 0 1 N N N N N N 145.588 129.447 102.888 ? ? ? H18 A1EG9 34 
A1EG9 H19 H19 H 0 1 N N N N N N 144.486 129.392 100.914 ? ? ? H19 A1EG9 35 
# 
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 
A1EG9 O16 C13 SING N N 1  
A1EG9 C13 C12 DOUB Y N 2  
A1EG9 C13 C14 SING Y N 3  
A1EG9 C12 C11 SING Y N 4  
A1EG9 C14 C15 DOUB Y N 5  
A1EG9 C01 N02 SING N N 6  
A1EG9 C04 N02 SING N N 7  
A1EG9 C11 C10 DOUB Y N 8  
A1EG9 C11 C07 SING Y N 9  
A1EG9 C15 C10 SING Y N 10 
A1EG9 C06 C07 SING N N 11 
A1EG9 C06 C05 SING N N 12 
A1EG9 N02 C05 SING N N 13 
A1EG9 N02 C03 SING N N 14 
A1EG9 C10 N09 SING Y N 15 
A1EG9 C07 C08 DOUB Y N 16 
A1EG9 N09 C08 SING Y N 17 
A1EG9 C15 H1  SING N N 18 
A1EG9 C01 H2  SING N N 19 
A1EG9 C01 H3  SING N N 20 
A1EG9 C01 H4  SING N N 21 
A1EG9 C03 H5  SING N N 22 
A1EG9 C03 H6  SING N N 23 
A1EG9 C03 H7  SING N N 24 
A1EG9 C04 H8  SING N N 25 
A1EG9 C04 H9  SING N N 26 
A1EG9 C04 H10 SING N N 27 
A1EG9 C05 H11 SING N N 28 
A1EG9 C05 H12 SING N N 29 
A1EG9 C06 H13 SING N N 30 
A1EG9 C06 H14 SING N N 31 
A1EG9 C08 H15 SING N N 32 
A1EG9 N09 H16 SING N N 33 
A1EG9 C12 H17 SING N N 34 
A1EG9 C14 H18 SING N N 35 
A1EG9 O16 H19 SING N N 36 
# 
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 
A1EG9 InChI            InChI                1.06  "InChI=1S/C13H19N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14,16H,6-7H2,1-3H3" 
A1EG9 InChIKey         InChI                1.06  LTBMTFANUCBSEL-UHFFFAOYSA-N                                                                    
A1EG9 SMILES_CANONICAL CACTVS               3.385 "C[N](C)(C)CCc1c[nH]c2ccc(O)cc12"                                                              
A1EG9 SMILES           CACTVS               3.385 "C[N](C)(C)CCc1c[nH]c2ccc(O)cc12"                                                              
A1EG9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[N](C)(C)CCc1c[nH]c2c1cc(cc2)O"                                                              
A1EG9 SMILES           "OpenEye OEToolkits" 2.0.7 "C[N](C)(C)CCc1c[nH]c2c1cc(cc2)O"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EG9 
_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-(trimethyl-$l^{4}-azanyl)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 
A1EG9 "Create component" 2024-12-09 PDBC 
A1EG9 "Initial release"  2025-12-03 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EG9 
_pdbx_chem_comp_synonyms.name         "N,N,N-Trimethylserotonin " 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
