data_EQ5
#

_chem_comp.id                                   EQ5
_chem_comp.name                                 "3-indol-1-ylpropanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H11 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-09
_chem_comp.pdbx_modified_date                   2019-04-19
_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                       189.211
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EQ5
_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       6G7S
_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.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
EQ5  C10   C1   C  0  1  N  N  N  -34.102  80.775  11.887   1.222  -0.500  -0.705  C10   EQ5   1  
EQ5  C01   C2   C  0  1  Y  N  N  -34.947  78.486   9.895  -1.285   1.431  -0.379  C01   EQ5   2  
EQ5  C02   C3   C  0  1  Y  N  N  -33.685  79.034  10.126  -1.186   0.054  -0.204  C02   EQ5   3  
EQ5  C03   C4   C  0  1  Y  N  N  -32.595  78.541   9.423  -2.326  -0.676   0.177  C03   EQ5   4  
EQ5  C04   C5   C  0  1  Y  N  N  -32.775  77.519   8.498  -3.542  -0.017   0.375  C04   EQ5   5  
EQ5  C05   C6   C  0  1  Y  N  N  -34.041  76.982   8.270  -3.616   1.336   0.199  C05   EQ5   6  
EQ5  C06   C7   C  0  1  Y  N  N  -35.126  77.468   8.974  -2.493   2.061  -0.173  C06   EQ5   7  
EQ5  C07   C8   C  0  1  Y  N  N  -31.484  79.267   9.863  -1.898  -2.073   0.275  C07   EQ5   8  
EQ5  C08   C9   C  0  1  Y  N  N  -31.946  80.164  10.816  -0.593  -2.106  -0.036  C08   EQ5   9  
EQ5  N09   N1   N  0  1  Y  N  N  -33.269  80.006  10.965  -0.150  -0.844  -0.324  N09   EQ5  10  
EQ5  C11   C10  C  0  1  N  N  N  -34.859  79.846  12.819   2.001  -0.060   0.536  C11   EQ5  11  
EQ5  C12   C11  C  0  1  N  N  N  -34.609  80.136  14.280   3.413   0.294   0.144  C12   EQ5  12  
EQ5  O13   O1   O  0  1  N  N  N  -35.145  81.127  14.839   3.760   0.203  -1.010  O13   EQ5  13  
EQ5  O14   O2   O  0  1  N  N  N  -33.871  79.362  14.958   4.284   0.710   1.076  O14   EQ5  14  
EQ5  H101  H1   H  0  0  N  N  N  -33.462  81.443  12.482   1.706  -1.371  -1.148  H101  EQ5  15  
EQ5  H102  H2   H  0  0  N  N  N  -34.822  81.375  11.311   1.205   0.313  -1.431  H102  EQ5  16  
EQ5  H011  H3   H  0  0  N  N  N  -35.798  78.862  10.443  -0.418   2.004  -0.670  H011  EQ5  17  
EQ5  H041  H4   H  0  0  N  N  N  -31.926  77.137   7.951  -4.419  -0.575   0.667  H041  EQ5  18  
EQ5  H051  H5   H  0  0  N  N  N  -34.173  76.191   7.547  -4.556   1.845   0.352  H051  EQ5  19  
EQ5  H061  H6   H  0  0  N  N  N  -36.110  77.055   8.806  -2.568   3.130  -0.309  H061  EQ5  20  
EQ5  H071  H7   H  0  0  N  N  N  -30.464  79.152   9.527  -2.516  -2.917   0.545  H071  EQ5  21  
EQ5  H081  H8   H  0  0  N  N  N  -31.337  80.876  11.352   0.018  -2.997  -0.054  H081  EQ5  22  
EQ5  H112  H9   H  0  0  N  N  N  -35.936  79.953  12.621   1.518   0.811   0.978  H112  EQ5  23  
EQ5  H111  H10  H  0  0  N  N  N  -34.549  78.812  12.610   2.019  -0.873   1.261  H111  EQ5  24  
EQ5  H1    H11  H  0  1  N  N  N  -33.830  79.669  15.856   5.178   0.925   0.777  H1    EQ5  25  
#   #
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
EQ5  C05  C04   DOUB  Y  N   1  
EQ5  C05  C06   SING  Y  N   2  
EQ5  C04  C03   SING  Y  N   3  
EQ5  C06  C01   DOUB  Y  N   4  
EQ5  C03  C07   SING  Y  N   5  
EQ5  C03  C02   DOUB  Y  N   6  
EQ5  C07  C08   DOUB  Y  N   7  
EQ5  C01  C02   SING  Y  N   8  
EQ5  C02  N09   SING  Y  N   9  
EQ5  C08  N09   SING  Y  N  10  
EQ5  N09  C10   SING  N  N  11  
EQ5  C10  C11   SING  N  N  12  
EQ5  C11  C12   SING  N  N  13  
EQ5  C12  O13   DOUB  N  N  14  
EQ5  C12  O14   SING  N  N  15  
EQ5  C10  H101  SING  N  N  16  
EQ5  C10  H102  SING  N  N  17  
EQ5  C01  H011  SING  N  N  18  
EQ5  C04  H041  SING  N  N  19  
EQ5  C05  H051  SING  N  N  20  
EQ5  C06  H061  SING  N  N  21  
EQ5  C07  H071  SING  N  N  22  
EQ5  C08  H081  SING  N  N  23  
EQ5  C11  H112  SING  N  N  24  
EQ5  C11  H111  SING  N  N  25  
EQ5  O14  H1    SING  N  N  26  
#   #
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
EQ5  InChI             InChI                 1.03   "InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)"  
EQ5  InChIKey          InChI                 1.03   OSWNOVFZARRSKM-UHFFFAOYSA-N  
EQ5  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CCn1ccc2ccccc12"  
EQ5  SMILES            CACTVS                3.385  "OC(=O)CCn1ccc2ccccc12"  
EQ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)ccn2CCC(=O)O"  
EQ5  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2c(c1)ccn2CCC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EQ5
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3-indol-1-ylpropanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EQ5  "Create component"  2018-04-09  RCSB  
EQ5  "Initial release"   2019-04-24  RCSB  
##
