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                    2008-10-14 
_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 N 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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h26h,23-24H2 
783 InChIKey         InChI                1.02b MINVOLKUPZPDNX-NOZNPFKWCB                                                                                                                          
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                                                                                          
# 
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 
# 
