data_KXQ
#

_chem_comp.id                                   KXQ
_chem_comp.name                                 "1~{H}-indole-7-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H7 N O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-07-03
_chem_comp.pdbx_modified_date                   2020-07-10
_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                       161.157
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KXQ
_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       6S6R
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
KXQ  N   N1  N  0  1  Y  N  N  39.547  14.988  90.818  -0.862   1.646   0.001  N   KXQ   1  
KXQ  C   C1  C  0  1  N  N  N  37.893  13.792  88.438   2.005   0.462  -0.000  C   KXQ   2  
KXQ  O   O1  O  0  1  N  N  N  39.126  13.563  88.391   3.197  -0.167  -0.001  O   KXQ   3  
KXQ  O1  O2  O  0  1  N  N  N  37.072  13.422  87.567   1.958   1.676  -0.000  O1  KXQ   4  
KXQ  C1  C2  C  0  1  Y  N  N  37.366  14.566  89.619   0.758  -0.324  -0.000  C1  KXQ   5  
KXQ  C8  C3  C  0  1  Y  N  N  35.995  14.819  89.695   0.807  -1.717  -0.000  C8  KXQ   6  
KXQ  C7  C4  C  0  1  Y  N  N  35.464  15.562  90.739  -0.360  -2.459   0.001  C7  KXQ   7  
KXQ  C6  C5  C  0  1  Y  N  N  36.282  16.073  91.735  -1.590  -1.835   0.001  C6  KXQ   8  
KXQ  C5  C6  C  0  1  Y  N  N  37.661  15.841  91.699  -1.665  -0.442   0.002  C5  KXQ   9  
KXQ  C2  C7  C  0  1  Y  N  N  38.188  15.081  90.635  -0.488   0.327   0.001  C2  KXQ  10  
KXQ  C4  C8  C  0  1  Y  N  N  38.772  16.206  92.528  -2.773   0.517  -0.004  C4  KXQ  11  
KXQ  C3  C9  C  0  1  Y  N  N  39.882  15.671  91.962  -2.228   1.744   0.001  C3  KXQ  12  
KXQ  H1  H1  H  0  1  N  N  N  40.185  14.504  90.219  -0.250   2.398   0.004  H1  KXQ  13  
KXQ  H2  H2  H  0  1  N  N  N  39.328  13.073  87.602   3.987   0.391  -0.001  H2  KXQ  14  
KXQ  H3  H3  H  0  1  N  N  N  35.339  14.431  88.930   1.762  -2.220  -0.001  H3  KXQ  15  
KXQ  H4  H4  H  0  1  N  N  N  34.400  15.745  90.776  -0.308  -3.538   0.000  H4  KXQ  16  
KXQ  H5  H5  H  0  1  N  N  N  35.854  16.651  92.540  -2.495  -2.425   0.001  H5  KXQ  17  
KXQ  H6  H6  H  0  1  N  N  N  38.732  16.795  93.432  -3.827   0.282  -0.010  H6  KXQ  18  
KXQ  H7  H7  H  0  1  N  N  N  40.884  15.768  92.354  -2.783   2.670   0.005  H7  KXQ  19  
#   #
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
KXQ  O1  C   DOUB  N  N   1  
KXQ  O   C   SING  N  N   2  
KXQ  C   C1  SING  N  N   3  
KXQ  C1  C8  DOUB  Y  N   4  
KXQ  C1  C2  SING  Y  N   5  
KXQ  C8  C7  SING  Y  N   6  
KXQ  C2  N   SING  Y  N   7  
KXQ  C2  C5  DOUB  Y  N   8  
KXQ  C7  C6  DOUB  Y  N   9  
KXQ  N   C3  SING  Y  N  10  
KXQ  C5  C6  SING  Y  N  11  
KXQ  C5  C4  SING  Y  N  12  
KXQ  C3  C4  DOUB  Y  N  13  
KXQ  N   H1  SING  N  N  14  
KXQ  O   H2  SING  N  N  15  
KXQ  C8  H3  SING  N  N  16  
KXQ  C7  H4  SING  N  N  17  
KXQ  C6  H5  SING  N  N  18  
KXQ  C4  H6  SING  N  N  19  
KXQ  C3  H7  SING  N  N  20  
#   #
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
KXQ  InChI             InChI                 1.03   "InChI=1S/C9H7NO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,(H,11,12)"  
KXQ  InChIKey          InChI                 1.03   IPDOBVFESNNYEE-UHFFFAOYSA-N  
KXQ  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1cccc2cc[nH]c12"  
KXQ  SMILES            CACTVS                3.385  "OC(=O)c1cccc2cc[nH]c12"  
KXQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc2cc[nH]c2c(c1)C(=O)O"  
KXQ  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc2cc[nH]c2c(c1)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          KXQ
_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       "1~{H}-indole-7-carboxylic 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
KXQ  "Create component"  2019-07-03  EBI   
KXQ  "Initial release"   2020-07-15  RCSB  
##
