data_783
#

_chem_comp.id                                   783
_chem_comp.name                                 "3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-METHOXY-1,1'-BIPHENYL-2-OLATE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H19 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        CRA_14783
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2003-03-14
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       357.405
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    783
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1O2T
_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
783  C1      C1      C   0  1  Y  N  N  44.278  -3.134  26.059  -5.299  -0.353   0.015  C1      783   1  
783  C2      C2      C   0  1  Y  N  N  44.632  -1.764  26.109  -4.919  -1.415  -0.817  C2      783   2  
783  C3      C3      C   0  1  Y  N  N  44.584  -1.018  27.288  -3.611  -1.599  -1.157  C3      783   3  
783  C4      C4      C   0  1  Y  N  N  44.173  -1.667  28.405  -2.633  -0.729  -0.681  C4      783   4  
783  C5      C5      C   0  1  Y  N  N  43.819  -2.960  28.428  -3.002   0.344   0.156  C5      783   5  
783  C6      C6      C   0  1  Y  N  N  43.859  -3.722  27.264  -4.340   0.528   0.502  C6      783   6  
783  C7      C7      C   0  1  N  N  N  44.349  -3.864  24.865  -6.721  -0.168   0.373  C7      783   7  
783  N1      N1      N   0  1  N  N  N  43.997  -5.133  24.827  -7.641  -1.011  -0.094  N1      783   8  
783  N2      N2      N   1  1  N  N  N  44.782  -3.251  23.792  -7.084   0.841   1.163  N2      783   9  
783  N3      N3      N   0  1  Y  N  N  44.050  -1.202  29.633  -1.270  -0.667  -0.851  N3      783  10  
783  CN4     CN4     C   0  1  Y  N  N  43.396  -3.229  29.672  -1.765   1.053   0.483  CN4     783  11  
783  C8      C8      C   0  1  Y  N  N  43.626  -2.135  30.470  -0.759   0.404  -0.154  C8      783  12  
783  "C1'"   "C1'"   C   0  1  Y  N  N  43.393  -1.893  31.816   0.668   0.785  -0.103  "C1'"   783  13  
783  "C2'"   "C2'"   C   0  1  Y  N  N  43.083  -2.986  32.626   1.035   2.130  -0.150  "C2'"   783  14  
783  "C3'"   "C3'"   C   0  1  Y  N  N  42.838  -2.849  33.975   2.372   2.488  -0.101  "C3'"   783  15  
783  "O3'"   "O3'"   O   0  1  N  N  N  42.518  -3.937  34.775   2.724   3.801  -0.147  "O3'"   783  16  
783  C3X     "CM3'"  C   0  1  N  N  N  41.147  -3.956  35.158   4.151   3.848  -0.078  C3X     783  17  
783  "C4'"   "C4'"   C   0  1  Y  N  N  42.900  -1.607  34.535   3.353   1.514  -0.010  "C4'"   783  18  
783  "C5'"   "C5'"   C   0  1  Y  N  N  43.202  -0.476  33.801   3.000   0.167   0.043  "C5'"   783  19  
783  "C6'"   "C6'"   C   0  1  Y  N  N  43.447  -0.620  32.413   1.654  -0.202  -0.006  "C6'"   783  20  
783  "O6'"   "O6'"   O  -1  1  N  N  N  43.719   0.455  31.584   1.304  -1.513   0.041  "O6'"   783  21  
783  C1B     "C1''"  C   0  1  Y  N  N  43.259   0.701  34.533   4.051  -0.874   0.147  C1B     783  22  
783  C2B     "C2''"  C   0  1  Y  N  N  44.419   1.482  34.583   5.138  -0.860  -0.726  C2B     783  23  
783  C3B     "C3''"  C   0  1  Y  N  N  44.482   2.638  35.346   6.114  -1.830  -0.624  C3B     783  24  
783  C4B     "C4''"  C   0  1  Y  N  N  43.382   3.029  36.088   6.015  -2.816   0.341  C4B     783  25  
783  C5B     "C5''"  C   0  1  Y  N  N  42.215   2.280  36.065   4.939  -2.836   1.209  C5B     783  26  
783  C6B     "C6''"  C   0  1  Y  N  N  42.160   1.125  35.295   3.959  -1.867   1.120  C6B     783  27  
783  HC2     HC2     H   0  1  N  N  N  44.954  -1.258  25.211  -5.670  -2.094  -1.192  HC2     783  28  
783  HC3     HC3     H   0  1  N  N  N  44.855   0.023  27.316  -3.333  -2.422  -1.799  HC3     783  29  
783  HC6     HC6     H   0  1  N  N  N  43.567  -4.763  27.304  -4.629   1.348   1.143  HC6     783  30  
783  HH11    HH11    H   0  0  N  N  N  43.706  -5.584  25.683  -8.574  -0.890   0.141  HH11    783  31  
783  HH12    HH12    H   0  0  N  N  N  44.003  -5.719  24.020  -7.377  -1.746  -0.670  HH12    783  32  
783  HH21    HH21    H   0  0  N  N  N  45.092  -2.299  23.844  -6.414   1.455   1.503  HH21    783  33  
783  HH22    HH22    H   0  0  N  N  N  44.859  -3.708  22.909  -8.017   0.962   1.399  HH22    783  34  
783  HN3     HN3     H   0  1  N  N  N  44.246  -0.291  29.942  -0.746  -1.286  -1.383  HN3     783  35  
783  HCN4    HCN4    H   0  0  N  N  N  42.945  -4.156  29.994  -1.671   1.927   1.110  HCN4    783  36  
783  "HC2'"  "HC2'"  H   0  0  N  N  N  43.037  -3.974  32.189   0.275   2.894  -0.225  "HC2'"  783  37  
783  "H31'"  "H31'"  H   0  0  N  N  N  40.907  -4.920  35.578   4.485   3.391   0.853  "H31'"  783  38  
783  "H32'"  "H32'"  H   0  0  N  N  N  40.970  -3.191  35.899   4.574   3.304  -0.923  "H32'"  783  39  
783  "H33'"  "H33'"  H   0  0  N  N  N  40.519  -3.778  34.293   4.482   4.886  -0.113  "H33'"  783  40  
783  "HC4'"  "HC4'"  H   0  0  N  N  N  42.705  -1.515  35.592   4.394   1.799   0.028  "HC4'"  783  41  
783  H2B     "H2''"  H   0  1  N  N  N  45.288   1.189  34.009   5.216  -0.090  -1.480  H2B     783  42  
783  H3B     "H3''"  H   0  1  N  N  N  45.393   3.219  35.367   6.956  -1.820  -1.300  H3B     783  43  
783  H4B     "H4''"  H   0  1  N  N  N  43.422   3.924  36.674   6.781  -3.574   0.416  H4B     783  44  
783  H5B     "H5''"  H   0  1  N  N  N  41.358   2.587  36.642   4.866  -3.608   1.960  H5B     783  45  
783  H6B     "H6''"  H   0  1  N  N  N  41.251   0.540  35.279   3.120  -1.883   1.799  H6B     783  46  
#   #
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
783  C1     C2      DOUB  Y  N   1  
783  C1     C6      SING  Y  N   2  
783  C1     C7      SING  N  N   3  
783  C2     C3      SING  Y  N   4  
783  C2     HC2     SING  N  N   5  
783  C3     C4      DOUB  Y  N   6  
783  C3     HC3     SING  N  N   7  
783  C4     C5      SING  Y  N   8  
783  C4     N3      SING  Y  N   9  
783  C5     C6      DOUB  Y  N  10  
783  C5     CN4     SING  Y  N  11  
783  C6     HC6     SING  N  N  12  
783  C7     N1      SING  N  N  13  
783  C7     N2      DOUB  N  N  14  
783  N1     HH11    SING  N  N  15  
783  N1     HH12    SING  N  N  16  
783  N2     HH21    SING  N  N  17  
783  N2     HH22    SING  N  N  18  
783  N3     C8      SING  Y  N  19  
783  N3     HN3     SING  N  N  20  
783  CN4    C8      DOUB  Y  N  21  
783  CN4    HCN4    SING  N  N  22  
783  C8     "C1'"   SING  Y  N  23  
783  "C1'"  "C2'"   DOUB  Y  N  24  
783  "C1'"  "C6'"   SING  Y  N  25  
783  "C2'"  "C3'"   SING  Y  N  26  
783  "C2'"  "HC2'"  SING  N  N  27  
783  "C3'"  "O3'"   SING  N  N  28  
783  "C3'"  "C4'"   DOUB  Y  N  29  
783  "O3'"  C3X     SING  N  N  30  
783  C3X    "H31'"  SING  N  N  31  
783  C3X    "H32'"  SING  N  N  32  
783  C3X    "H33'"  SING  N  N  33  
783  "C4'"  "C5'"   SING  Y  N  34  
783  "C4'"  "HC4'"  SING  N  N  35  
783  "C5'"  "C6'"   DOUB  Y  N  36  
783  "C5'"  C1B     SING  Y  N  37  
783  "C6'"  "O6'"   SING  N  N  38  
783  C1B    C2B     DOUB  Y  N  39  
783  C1B    C6B     SING  Y  N  40  
783  C2B    C3B     SING  Y  N  41  
783  C2B    H2B     SING  N  N  42  
783  C3B    C4B     DOUB  Y  N  43  
783  C3B    H3B     SING  N  N  44  
783  C4B    C5B     SING  Y  N  45  
783  C4B    H4B     SING  N  N  46  
783  C5B    C6B     DOUB  Y  N  47  
783  C5B    H5B     SING  N  N  48  
783  C6B    H6B     SING  N  N  49  
#   #
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
783  SMILES            ACDLabs               10.04  "[O-]c4c(c1ccccc1)cc(OC)cc4c3cc2cc(ccc2n3)\C(=[NH2+])N"  
783  SMILES_CANONICAL  CACTVS                3.341  "COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]"  
783  SMILES            CACTVS                3.341  "COc1cc(c([O-])c(c1)c2ccccc2)c3[nH]c4ccc(cc4c3)C(N)=[NH2+]"  
783  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)[O-])c4ccccc4"  
783  SMILES            "OpenEye OEToolkits"  1.5.0  "COc1cc(c(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)[O-])c4ccccc4"  
783  InChI             InChI                 1.03   "InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)"  
783  InChIKey          InChI                 1.03   MINVOLKUPZPDNX-UHFFFAOYSA-N  
#   #
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
783  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-methoxybiphenyl-2-olate"  
783  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-4-methoxy-6-phenyl-phenolate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
783  "Create component"      2003-03-14  RCSB  
783  "Modify aromatic_flag"  2011-06-04  RCSB  
783  "Modify descriptor"     2011-06-04  RCSB  
783  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     783
_pdbx_chem_comp_synonyms.name        CRA_14783
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
