data_Q8I
# 
_chem_comp.id                                    Q8I 
_chem_comp.name                                  "1-(5-fluoro-1H-indol-3-yl)-N-methylmethanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 F N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        178.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q8I 
_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        7GHK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q8I N1  N1  N 0 1 Y N N N N N 6.281  23.739 1.412  0.056  2.461  0.101  N1  Q8I 1  
Q8I C4  C1  C 0 1 Y N N N N N 6.182  23.321 0.108  0.924  1.391  0.101  C4  Q8I 2  
Q8I C5  C2  C 0 1 Y N N N N N 5.367  22.358 -0.474 2.294  1.272  0.309  C5  Q8I 3  
Q8I C6  C3  C 0 1 Y N N N N N 5.505  22.100 -1.828 2.895  0.034  0.242  C6  Q8I 4  
Q8I C7  C4  C 0 1 Y N N N N N 6.439  22.816 -2.547 2.145  -1.104 -0.034 C7  Q8I 5  
Q8I C8  C5  C 0 1 Y N N N N N 7.257  23.779 -2.002 0.786  -1.008 -0.242 C8  Q8I 6  
Q8I F   F1  F 0 1 N N N N N N 6.553  22.571 -3.880 2.751  -2.309 -0.095 F   Q8I 7  
Q8I C9  C6  C 0 1 Y N N N N N 7.130  24.041 -0.640 0.164  0.241  -0.177 C9  Q8I 8  
Q8I C3  C7  C 0 1 Y N N N N N 7.260  24.692 1.500  -1.215 2.029  -0.164 C3  Q8I 9  
Q8I C2  C8  C 0 1 Y N N N N N 7.817  24.911 0.274  -1.218 0.698  -0.342 C2  Q8I 10 
Q8I C1  C9  C 0 1 N N N N N N 8.966  25.830 -0.059 -2.416 -0.161 -0.653 C1  Q8I 11 
Q8I N   N2  N 0 1 N N N N N N 10.244 25.222 0.329  -2.883 -0.815 0.577  N   Q8I 12 
Q8I C   C10 C 0 1 N N N N N N 10.409 23.869 -0.206 -4.052 -1.663 0.312  C   Q8I 13 
Q8I H1  H1  H 0 1 N N N N N N 5.728  23.402 2.174  0.307  3.383  0.269  H1  Q8I 14 
Q8I H2  H2  H 0 1 N N N N N N 4.640  21.821 0.118  2.886  2.149  0.522  H2  Q8I 15 
Q8I H3  H3  H 0 1 N N N N N N 4.893  21.353 -2.311 3.959  -0.053 0.404  H3  Q8I 16 
Q8I H4  H4  H 0 1 N N N N N N 7.973  24.313 -2.609 0.206  -1.893 -0.456 H4  Q8I 17 
Q8I H5  H5  H 0 1 N N N N N N 7.550  25.198 2.409  -2.087 2.664  -0.218 H5  Q8I 18 
Q8I H6  H6  H 0 1 N N N N N N 8.972  26.023 -1.142 -3.214 0.460  -1.059 H6  Q8I 19 
Q8I H7  H7  H 0 1 N N N N N N 8.838  26.779 0.482  -2.138 -0.920 -1.385 H7  Q8I 20 
Q8I H8  H8  H 0 1 N N N N N N 10.289 25.179 1.327  -3.085 -0.134 1.294  H8  Q8I 21 
Q8I H10 H10 H 0 1 N N N N N N 11.380 23.463 0.115  -3.786 -2.432 -0.413 H10 Q8I 22 
Q8I H11 H11 H 0 1 N N N N N N 9.600  23.225 0.170  -4.377 -2.135 1.239  H11 Q8I 23 
Q8I H12 H12 H 0 1 N N N N N N 10.370 23.902 -1.305 -4.861 -1.052 -0.088 H12 Q8I 24 
# 
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 
Q8I F  C7  SING N N 1  
Q8I C7 C8  DOUB Y N 2  
Q8I C7 C6  SING Y N 3  
Q8I C8 C9  SING Y N 4  
Q8I C6 C5  DOUB Y N 5  
Q8I C9 C4  DOUB Y N 6  
Q8I C9 C2  SING Y N 7  
Q8I C5 C4  SING Y N 8  
Q8I C  N   SING N N 9  
Q8I C1 C2  SING N N 10 
Q8I C1 N   SING N N 11 
Q8I C4 N1  SING Y N 12 
Q8I C2 C3  DOUB Y N 13 
Q8I N1 C3  SING Y N 14 
Q8I N1 H1  SING N N 15 
Q8I C5 H2  SING N N 16 
Q8I C6 H3  SING N N 17 
Q8I C8 H4  SING N N 18 
Q8I C3 H5  SING N N 19 
Q8I C1 H6  SING N N 20 
Q8I C1 H7  SING N N 21 
Q8I N  H8  SING N N 22 
Q8I C  H10 SING N N 23 
Q8I C  H11 SING N N 24 
Q8I C  H12 SING N N 25 
# 
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 
Q8I SMILES           ACDLabs              12.01 "Fc1cc2c(cc1)[NH]cc2CNC"                                                       
Q8I InChI            InChI                1.06  "InChI=1S/C10H11FN2/c1-12-5-7-6-13-10-3-2-8(11)4-9(7)10/h2-4,6,12-13H,5H2,1H3" 
Q8I InChIKey         InChI                1.06  HENQNXDSAFLWPN-UHFFFAOYSA-N                                                    
Q8I SMILES_CANONICAL CACTVS               3.385 "CNCc1c[nH]c2ccc(F)cc12"                                                       
Q8I SMILES           CACTVS               3.385 "CNCc1c[nH]c2ccc(F)cc12"                                                       
Q8I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNCc1c[nH]c2c1cc(cc2)F"                                                       
Q8I SMILES           "OpenEye OEToolkits" 2.0.7 "CNCc1c[nH]c2c1cc(cc2)F"                                                       
# 
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 
Q8I "SYSTEMATIC NAME" ACDLabs              12.01 "1-(5-fluoro-1H-indol-3-yl)-N-methylmethanamine"           
Q8I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(5-fluoranyl-1~{H}-indol-3-yl)-~{N}-methyl-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 
Q8I "Create component" 2023-08-18 RCSB 
Q8I "Initial release"  2023-11-08 RCSB 
# 
