data_YXA
#

_chem_comp.id                                   YXA
_chem_comp.name                                 "5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H12 Br N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-04-05
_chem_comp.pdbx_modified_date                   2021-06-18
_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                       334.165
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YXA
_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       7MDB
_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
YXA  C10  C1   C   0  1  N  N  N  32.464  50.316  -29.602  -0.971   1.325  -1.782  C10  YXA   1  
YXA  C11  C2   C   0  1  Y  N  N  31.172  50.421  -30.368  -1.936   0.400  -1.086  C11  YXA   2  
YXA  C12  C3   C   0  1  Y  N  N  29.945  49.991  -29.862  -3.156   0.738  -0.643  C12  YXA   3  
YXA  C13  C4   C   0  1  Y  N  N  28.989  50.260  -30.819  -3.720  -0.479  -0.041  C13  YXA   4  
YXA  C14  C5   C   0  1  Y  N  N  29.696  50.892  -31.947  -2.760  -1.439  -0.188  C14  YXA   5  
YXA  C16  C6   C   0  1  N  N  N  29.270  51.428  -33.288  -2.868  -2.871   0.270  C16  YXA   6  
YXA  C17  C7   C   0  1  N  N  N  27.528  50.014  -30.822  -5.041  -0.631   0.590  C17  YXA   7  
YXA  C2   C8   C   0  1  Y  N  N  31.639  51.582  -27.601  -0.346   3.214  -0.245  C2   YXA   8  
YXA  C3   C9   C   0  1  Y  N  N  31.820  52.787  -26.930   0.624   3.516   0.632  C3   YXA   9  
YXA  C4   C10  C   0  1  Y  N  N  33.429  54.658  -27.573   2.734   2.108   1.341  C4   YXA  10  
YXA  C5   C11  C   0  1  Y  N  N  34.388  55.041  -28.508   3.387   0.927   1.125  C5   YXA  11  
YXA  C6   C12  C   0  1  Y  N  N  34.738  54.207  -29.570   2.885  -0.002   0.223  C6   YXA  12  
YXA  C7   C13  C   0  1  Y  N  N  34.145  52.966  -29.747   1.720   0.250  -0.470  C7   YXA  13  
YXA  C8   C14  C   0  1  Y  N  N  33.188  52.555  -28.843   1.039   1.445  -0.264  C8   YXA  14  
YXA  C9   C15  C   0  1  Y  N  N  32.817  53.421  -27.723   1.552   2.383   0.650  C9   YXA  15  
YXA  N1   N1   N   0  1  Y  N  N  32.439  51.459  -28.692  -0.117   1.979  -0.787  N1   YXA  16  
YXA  O15  O1   O   0  1  Y  N  N  31.023  50.973  -31.632  -1.713  -0.896  -0.816  O15  YXA  17  
YXA  O18  O2   O   0  1  N  N  N  26.759  50.986  -30.985  -5.376  -1.705   1.050  O18  YXA  18  
YXA  O19  O3   O   0  1  N  N  N  27.120  48.845  -30.650  -5.880   0.422   0.657  O19  YXA  19  
YXA  BR   BR1  BR  0  0  N  N  N  36.042  54.748  -30.818   3.808  -1.629  -0.057  BR   YXA  20  
YXA  H1   H1   H   0  1  N  N  N  32.508  49.371  -29.040  -0.352   0.752  -2.472  H1   YXA  21  
YXA  H2   H2   H   0  1  N  N  N  33.326  50.378  -30.282  -1.528   2.081  -2.336  H2   YXA  22  
YXA  H3   H3   H   0  1  N  N  N  29.775  49.532  -28.899  -3.628   1.707  -0.714  H3   YXA  23  
YXA  H4   H4   H   0  1  N  N  N  30.148  51.819  -33.823  -1.954  -3.405   0.011  H4   YXA  24  
YXA  H5   H5   H   0  1  N  N  N  28.811  50.620  -33.877  -3.010  -2.897   1.351  H5   YXA  25  
YXA  H6   H6   H   0  1  N  N  N  28.539  52.237  -33.144  -3.718  -3.346  -0.220  H6   YXA  26  
YXA  H7   H7   H   0  1  N  N  N  30.936  50.824  -27.288  -1.185   3.851  -0.484  H7   YXA  27  
YXA  H8   H8   H   0  1  N  N  N  31.330  53.148  -26.038   0.705   4.422   1.215  H8   YXA  28  
YXA  H9   H9   H   0  1  N  N  N  33.168  55.308  -26.751   3.130   2.825   2.044  H9   YXA  29  
YXA  H10  H10  H   0  1  N  N  N  34.870  56.002  -28.409   4.301   0.715   1.660  H10  YXA  30  
YXA  H11  H11  H   0  1  N  N  N  34.427  52.334  -30.576   1.337  -0.479  -1.169  H11  YXA  31  
YXA  H12  H12  H   0  1  N  N  N  26.170  48.835  -30.666  -6.737   0.274   1.080  H12  YXA  32  
#   #
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
YXA  C16  C14  SING  N  N   1  
YXA  C14  O15  SING  Y  N   2  
YXA  C14  C13  DOUB  Y  N   3  
YXA  O15  C11  SING  Y  N   4  
YXA  O18  C17  DOUB  N  N   5  
YXA  C17  C13  SING  N  N   6  
YXA  C17  O19  SING  N  N   7  
YXA  C13  C12  SING  Y  N   8  
YXA  BR   C6   SING  N  N   9  
YXA  C11  C12  DOUB  Y  N  10  
YXA  C11  C10  SING  N  N  11  
YXA  C7   C6   DOUB  Y  N  12  
YXA  C7   C8   SING  Y  N  13  
YXA  C10  N1   SING  N  N  14  
YXA  C6   C5   SING  Y  N  15  
YXA  C8   N1   SING  Y  N  16  
YXA  C8   C9   DOUB  Y  N  17  
YXA  N1   C2   SING  Y  N  18  
YXA  C5   C4   DOUB  Y  N  19  
YXA  C9   C4   SING  Y  N  20  
YXA  C9   C3   SING  Y  N  21  
YXA  C2   C3   DOUB  Y  N  22  
YXA  C10  H1   SING  N  N  23  
YXA  C10  H2   SING  N  N  24  
YXA  C12  H3   SING  N  N  25  
YXA  C16  H4   SING  N  N  26  
YXA  C16  H5   SING  N  N  27  
YXA  C16  H6   SING  N  N  28  
YXA  C2   H7   SING  N  N  29  
YXA  C3   H8   SING  N  N  30  
YXA  C4   H9   SING  N  N  31  
YXA  C5   H10  SING  N  N  32  
YXA  C7   H11  SING  N  N  33  
YXA  O19  H12  SING  N  N  34  
#   #
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
YXA  SMILES            ACDLabs               12.01  "OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C"  
YXA  InChI             InChI                 1.03   "InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)"  
YXA  InChIKey          InChI                 1.03   XCOVJISMCVGULK-UHFFFAOYSA-N  
YXA  SMILES_CANONICAL  CACTVS                3.385  "Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O"  
YXA  SMILES            CACTVS                3.385  "Cc1oc(Cn2ccc3ccc(Br)cc23)cc1C(O)=O"  
YXA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O"  
YXA  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(cc(o1)Cn2ccc3c2cc(cc3)Br)C(=O)O"  
#   #
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
YXA  "SYSTEMATIC NAME"  ACDLabs               12.01  "5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid"  
YXA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-[(6-bromanylindol-1-yl)methyl]-2-methyl-furan-3-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
YXA  "Create component"  2021-04-05  RCSB  
YXA  "Initial release"   2021-06-23  RCSB  
##
