data_F66
#

_chem_comp.id                                   F66
_chem_comp.name                                 "2-(2-methyl-1H-indol-3-yl)ethanamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H14 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        2-Methyltryptamine
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-01
_chem_comp.pdbx_modified_date                   2020-08-21
_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                       174.242
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F66
_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       7BRZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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.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
F66  N1   N1   N  0  1  Y  N  N  56.420  45.920  13.889  -0.764   1.889  -0.184  N1   F66   1  
F66  C4   C1   C  0  1  Y  N  N  57.342  46.226  15.908  -0.651  -0.316   0.196  C4   F66   2  
F66  C5   C2   C  0  1  Y  N  N  58.152  46.882  16.845  -1.147  -1.615   0.322  C5   F66   3  
F66  C6   C3   C  0  1  Y  N  N  58.855  47.998  16.445  -2.479  -1.853   0.128  C6   F66   4  
F66  C7   C4   C  0  1  Y  N  N  58.774  48.473  15.137  -3.342  -0.815  -0.193  C7   F66   5  
F66  C8   C5   C  0  1  Y  N  N  57.981  47.860  14.195  -2.873   0.475  -0.321  C8   F66   6  
F66  C10  C6   C  0  1  N  N  N  56.237  44.193  17.136   1.957  -0.439   0.672  C10  F66   7  
F66  C1   C7   C  0  1  N  N  N  55.003  43.887  14.197   1.667   2.602   0.124  C1   F66   8  
F66  C11  C8   C  0  1  N  N  N  57.271  43.096  17.309   2.635  -0.913  -0.615  C11  F66   9  
F66  C2   C9   C  0  1  Y  N  N  55.951  44.915  14.709   0.544   1.597   0.092  C2   F66  10  
F66  C3   C10  C  0  1  Y  N  N  56.491  45.069  15.948   0.679   0.283   0.331  C3   F66  11  
F66  C9   C11  C  0  1  Y  N  N  57.271  46.731  14.598  -1.521   0.740  -0.129  C9   F66  12  
F66  N2   N2   N  0  1  N  N  N  56.843  42.132  18.328   3.881  -1.617  -0.282  N2   F66  13  
F66  H8   H1   H  0  1  N  N  N  56.177  46.039  12.926  -1.107   2.773  -0.386  H8   F66  14  
F66  H4   H2   H  0  1  N  N  N  58.224  46.520  17.860  -0.482  -2.428   0.571  H4   F66  15  
F66  H5   H3   H  0  1  N  N  N  59.480  48.514  17.158  -2.863  -2.858   0.226  H5   F66  16  
F66  H6   H4   H  0  1  N  N  N  59.348  49.344  14.856  -4.391  -1.019  -0.344  H6   F66  17  
F66  H7   H5   H  0  1  N  N  N  57.912  48.238  13.186  -3.553   1.276  -0.571  H7   F66  18  
F66  H9   H6   H  0  1  N  N  N  56.241  44.821  18.039   1.731  -1.300   1.302  H9   F66  19  
F66  H10  H7   H  0  1  N  N  N  55.249  43.725  17.019   2.625   0.236   1.207  H10  F66  20  
F66  H1   H8   H  0  1  N  N  N  55.569  43.034  13.795   1.762   3.008   1.132  H1   F66  21  
F66  H2   H9   H  0  1  N  N  N  54.356  43.544  15.018   2.599   2.115  -0.161  H2   F66  22  
F66  H3   H10  H  0  1  N  N  N  54.384  44.324  13.400   1.451   3.410  -0.574  H3   F66  23  
F66  H11  H11  H  0  1  N  N  N  57.405  42.572  16.351   1.967  -1.589  -1.150  H11  F66  24  
F66  H12  H12  H  0  1  N  N  N  58.226  43.546  17.617   2.861  -0.052  -1.245  H12  F66  25  
F66  H14  H13  H  0  1  N  N  N  57.537  41.419  18.426   3.706  -2.381   0.353  H14  F66  26  
F66  H13  H14  H  0  1  N  N  N  56.723  42.602  19.202   4.347  -1.940  -1.117  H13  F66  27  
#   #
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
F66  N1   C9   SING  Y  N   1  
F66  N1   C2   SING  Y  N   2  
F66  C8   C9   DOUB  Y  N   3  
F66  C8   C7   SING  Y  N   4  
F66  C1   C2   SING  N  N   5  
F66  C9   C4   SING  Y  N   6  
F66  C2   C3   DOUB  Y  N   7  
F66  C7   C6   DOUB  Y  N   8  
F66  C4   C3   SING  Y  N   9  
F66  C4   C5   DOUB  Y  N  10  
F66  C3   C10  SING  N  N  11  
F66  C6   C5   SING  Y  N  12  
F66  C10  C11  SING  N  N  13  
F66  C11  N2   SING  N  N  14  
F66  N1   H8   SING  N  N  15  
F66  C5   H4   SING  N  N  16  
F66  C6   H5   SING  N  N  17  
F66  C7   H6   SING  N  N  18  
F66  C8   H7   SING  N  N  19  
F66  C10  H9   SING  N  N  20  
F66  C10  H10  SING  N  N  21  
F66  C1   H1   SING  N  N  22  
F66  C1   H2   SING  N  N  23  
F66  C1   H3   SING  N  N  24  
F66  C11  H11  SING  N  N  25  
F66  C11  H12  SING  N  N  26  
F66  N2   H14  SING  N  N  27  
F66  N2   H13  SING  N  N  28  
#   #
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
F66  InChI             InChI                 1.03   "InChI=1S/C11H14N2/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8/h2-5,13H,6-7,12H2,1H3"  
F66  InChIKey          InChI                 1.03   CPVSLHQIPGTMLH-UHFFFAOYSA-N  
F66  SMILES_CANONICAL  CACTVS                3.385  Cc1[nH]c2ccccc2c1CCN  
F66  SMILES            CACTVS                3.385  Cc1[nH]c2ccccc2c1CCN  
F66  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(c2ccccc2[nH]1)CCN"  
F66  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(c2ccccc2[nH]1)CCN"  
#
_pdbx_chem_comp_identifier.comp_id          F66
_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       "2-(2-methyl-1~{H}-indol-3-yl)ethanamine"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     F66
_pdbx_chem_comp_synonyms.name        2-Methyltryptamine
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F66  "Create component"  2020-04-01  PDBJ  
F66  "Modify synonyms"   2020-06-05  PDBE  
F66  "Initial release"   2020-08-26  RCSB  
##
