data_A1AFV
# 
_chem_comp.id                                    A1AFV 
_chem_comp.name                                  "2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-26 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        188.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AFV 
_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        9AS1 
_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 
A1AFV C01 C1  C 0 1 N N N N N N 126.065 133.665 95.461 4.164  -1.319 -0.964 C01 A1AFV 1  
A1AFV N02 N1  N 0 1 N N N N N N 126.796 133.432 96.675 3.460  -0.557 0.076  N02 A1AFV 2  
A1AFV C03 C2  C 0 1 N N N N N N 126.988 132.014 96.813 4.237  0.622  0.481  C03 A1AFV 3  
A1AFV C04 C3  C 0 1 N N N N N N 128.059 134.084 96.506 2.115  -0.173 -0.371 C04 A1AFV 4  
A1AFV C05 C4  C 0 1 N N N N N N 128.910 133.899 97.736 1.326  0.394  0.811  C05 A1AFV 5  
A1AFV C06 C5  C 0 1 Y N N N N N 130.257 134.567 97.660 -0.054 0.788  0.352  C06 A1AFV 6  
A1AFV C07 C6  C 0 1 Y N N N N N 131.237 134.358 98.581 -0.447 2.010  -0.039 C07 A1AFV 7  
A1AFV N08 N2  N 0 1 Y N N N N N 132.261 135.102 98.221 -1.770 1.986  -0.386 N08 A1AFV 8  
A1AFV C09 C7  C 0 1 Y N N N N N 131.981 135.797 97.090 -2.274 0.715  -0.223 C09 A1AFV 9  
A1AFV C10 C8  C 0 1 Y N N N N N 132.761 136.698 96.345 -3.528 0.148  -0.426 C10 A1AFV 10 
A1AFV C11 C9  C 0 1 Y N N N N N 132.253 137.275 95.210 -3.724 -1.190 -0.167 C11 A1AFV 11 
A1AFV C12 C10 C 0 1 Y N N N N N 130.973 136.952 94.821 -2.682 -1.982 0.296  C12 A1AFV 12 
A1AFV C13 C11 C 0 1 Y N N N N N 130.213 136.070 95.556 -1.442 -1.446 0.502  C13 A1AFV 13 
A1AFV C14 C12 C 0 1 Y N N N N N 130.729 135.480 96.711 -1.219 -0.093 0.240  C14 A1AFV 14 
A1AFV H1  H1  H 0 1 N N N N N N 125.078 133.185 95.529 5.157  -1.591 -0.606 H1  A1AFV 15 
A1AFV H2  H2  H 0 1 N N N N N N 125.937 134.747 95.312 3.601  -2.224 -1.195 H2  A1AFV 16 
A1AFV H3  H3  H 0 1 N N N N N N 126.621 133.241 94.611 4.255  -0.709 -1.862 H3  A1AFV 17 
A1AFV H5  H5  H 0 1 N N N N N N 127.547 131.807 97.738 4.391  1.270  -0.383 H5  A1AFV 18 
A1AFV H6  H6  H 0 1 N N N N N N 126.009 131.514 96.857 3.693  1.169  1.252  H6  A1AFV 19 
A1AFV H7  H7  H 0 1 N N N N N N 127.555 131.635 95.950 5.203  0.304  0.874  H7  A1AFV 20 
A1AFV H8  H8  H 0 1 N N N N N N 128.577 133.652 95.637 2.194  0.583  -1.152 H8  A1AFV 21 
A1AFV H9  H9  H 0 1 N N N N N N 127.893 135.158 96.337 1.599  -1.049 -0.765 H9  A1AFV 22 
A1AFV H10 H10 H 0 1 N N N N N N 128.367 134.315 98.597 1.247  -0.363 1.592  H10 A1AFV 23 
A1AFV H11 H11 H 0 1 N N N N N N 129.068 132.821 97.888 1.842  1.270  1.205  H11 A1AFV 24 
A1AFV H12 H12 H 0 1 N N N N N N 131.184 133.707 99.441 0.187  2.884  -0.073 H12 A1AFV 25 
A1AFV H13 H13 H 0 1 N N N N N N 133.129 135.149 98.715 -2.278 2.751  -0.700 H13 A1AFV 26 
A1AFV H14 H14 H 0 1 N N N N N N 133.764 136.937 96.668 -4.345 0.756  -0.785 H14 A1AFV 27 
A1AFV H15 H15 H 0 1 N N N N N N 132.845 137.969 94.633 -4.699 -1.628 -0.324 H15 A1AFV 28 
A1AFV H16 H16 H 0 1 N N N N N N 130.559 137.396 93.928 -2.852 -3.030 0.494  H16 A1AFV 29 
A1AFV H17 H17 H 0 1 N N N N N N 129.209 135.833 95.236 -0.636 -2.068 0.863  H17 A1AFV 30 
# 
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 
A1AFV C12 C11 DOUB Y N 1  
A1AFV C12 C13 SING Y N 2  
A1AFV C11 C10 SING Y N 3  
A1AFV C01 N02 SING N N 4  
A1AFV C13 C14 DOUB Y N 5  
A1AFV C10 C09 DOUB Y N 6  
A1AFV C04 N02 SING N N 7  
A1AFV C04 C05 SING N N 8  
A1AFV N02 C03 SING N N 9  
A1AFV C14 C09 SING Y N 10 
A1AFV C14 C06 SING Y N 11 
A1AFV C09 N08 SING Y N 12 
A1AFV C06 C05 SING N N 13 
A1AFV C06 C07 DOUB Y N 14 
A1AFV N08 C07 SING Y N 15 
A1AFV C01 H1  SING N N 16 
A1AFV C01 H2  SING N N 17 
A1AFV C01 H3  SING N N 18 
A1AFV C03 H5  SING N N 19 
A1AFV C03 H6  SING N N 20 
A1AFV C03 H7  SING N N 21 
A1AFV C04 H8  SING N N 22 
A1AFV C04 H9  SING N N 23 
A1AFV C05 H10 SING N N 24 
A1AFV C05 H11 SING N N 25 
A1AFV C07 H12 SING N N 26 
A1AFV N08 H13 SING N N 27 
A1AFV C10 H14 SING N N 28 
A1AFV C11 H15 SING N N 29 
A1AFV C12 H16 SING N N 30 
A1AFV C13 H17 SING N N 31 
# 
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 
A1AFV SMILES           ACDLabs              12.01 "CN(C)CCc1c[NH]c2ccccc21"                                                          
A1AFV InChI            InChI                1.06  "InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3" 
A1AFV InChIKey         InChI                1.06  DMULVCHRPCFFGV-UHFFFAOYSA-N                                                        
A1AFV SMILES_CANONICAL CACTVS               3.385 "CN(C)CCc1c[nH]c2ccccc12"                                                          
A1AFV SMILES           CACTVS               3.385 "CN(C)CCc1c[nH]c2ccccc12"                                                          
A1AFV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCc1c[nH]c2c1cccc2"                                                          
A1AFV SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCc1c[nH]c2c1cccc2"                                                          
# 
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 
A1AFV "SYSTEMATIC NAME" ACDLabs              12.01 "2-(1H-indol-3-yl)-N,N-dimethylethan-1-amine"        
A1AFV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-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 
A1AFV "Create component" 2024-02-26 RCSB 
A1AFV "Initial release"  2025-04-02 RCSB 
# 
