data_907
# 
_chem_comp.id                                    907 
_chem_comp.name                                  2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Br N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         CRA_9076 
_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                        344.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     907 
_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        1O3I 
_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 
907 C1     C1     C  0  1 Y N N 44.244 -3.037 25.883 -4.908 -0.242 -0.002 C1     907 1  
907 C2     C2     C  0  1 Y N N 44.646 -1.687 26.003 -4.934 0.974  0.693  C2     907 2  
907 C3     C3     C  0  1 Y N N 44.572 -1.007 27.214 -3.781 1.660  0.939  C3     907 3  
907 C4     C4     C  0  1 Y N N 44.101 -1.669 28.318 -2.558 1.159  0.499  C4     907 4  
907 C5     C5     C  0  1 Y N N 43.697 -2.957 28.246 -2.518 -0.064 -0.202 C5     907 5  
907 C6     C6     C  0  1 Y N N 43.747 -3.692 27.054 -3.699 -0.763 -0.451 C6     907 6  
907 C7     C7     C  0  1 N N N 44.352 -3.695 24.609 -6.167 -0.973 -0.259 C7     907 7  
907 N1     N1     N  0  1 N N N 43.989 -4.960 24.450 -7.326 -0.475 0.171  N1     907 8  
907 N2     N2     N  1  1 N N N 44.828 -2.998 23.597 -6.144 -2.129 -0.920 N2     907 9  
907 N3     N3     N  0  1 Y N N 43.957 -1.239 29.544 -1.265 1.618  0.597  N3     907 10 
907 CN4    CN4    C  0  1 Y N N 43.292 -3.310 29.509 -1.112 -0.307 -0.524 CN4    907 11 
907 C8     C8     C  0  1 Y N N 43.481 -2.182 30.307 -0.407 0.733  -0.014 C8     907 12 
907 "C1'"  "C1'"  C  0  1 Y N N 43.264 -2.047 31.700 1.060  0.895  -0.107 "C1'"  907 13 
907 "C2'"  "C2'"  C  0  1 Y N N 42.916 -3.161 32.483 1.612  2.153  -0.354 "C2'"  907 14 
907 "C3'"  "C3'"  C  0  1 Y N N 42.707 -3.025 33.878 2.981  2.297  -0.446 "C3'"  907 15 
907 "CV'"  "C31'" C  0  1 N N N 42.343 -4.193 34.761 3.576  3.655  -0.718 "CV'"  907 16 
907 "C4'"  "C4'"  C  0  1 Y N N 42.837 -1.817 34.493 3.811  1.201  -0.282 "C4'"  907 17 
907 "C5'"  "C5'"  C  0  1 Y N N 43.174 -0.748 33.736 3.275  -0.049 -0.032 "C5'"  907 18 
907 "C6'"  "C6'"  C  0  1 Y N N 43.393 -0.815 32.346 1.901  -0.211 0.057  "C6'"  907 19 
907 "O6'"  "O6'"  O  -1 1 N N N 43.722 0.333  31.642 1.374  -1.439 0.303  "O6'"  907 20 
907 "BR5'" "BR5'" BR 0  0 N N N 43.362 0.882  34.717 4.418  -1.539 0.189  "BR5'" 907 21 
907 HC2    HC2    H  0  1 N N N 45.029 -1.142 25.159 -5.876 1.372  1.039  HC2    907 22 
907 HC3    HC3    H  0  1 N N N 44.882 0.026  27.289 -3.816 2.596  1.476  HC3    907 23 
907 HC6    HC6    H  0  1 N N N 43.418 -4.718 27.033 -3.675 -1.700 -0.987 HC6    907 24 
907 HH11   HH11   H  0  0 N N N 43.671 -5.488 25.253 -7.343 0.367  0.653  HH11   907 25 
907 HH12   HH12   H  0  0 N N N 44.027 -5.462 23.593 -8.152 -0.954 0.003  HH12   907 26 
907 HH21   HH21   H  0  0 N N N 45.106 -2.036 23.726 -6.970 -2.608 -1.088 HH21   907 27 
907 HH22   HH22   H  0  0 N N N 44.970 -3.372 22.686 -5.300 -2.492 -1.233 HH22   907 28 
907 HN3    HN3    H  0  1 N N N 44.173 -0.339 29.890 -0.999 2.442  1.033  HN3    907 29 
907 HCN4   HCN4   H  0  0 N N N 42.906 -4.279 29.819 -0.712 -1.153 -1.063 HCN4   907 30 
907 "HC2'" "HC2'" H  0  0 N N N 42.806 -4.126 32.016 0.968  3.010  -0.481 "HC2'" 907 31 
907 "H32'" "H32'" H  0  0 N N N 41.493 -3.914 35.367 3.675  3.798  -1.794 "H32'" 907 32 
907 "H33'" "H33'" H  0  0 N N N 42.091 -5.040 34.144 2.924  4.426  -0.308 "H33'" 907 33 
907 "H34'" "H34'" H  0  0 N N N 43.189 -4.426 35.389 4.558  3.722  -0.250 "H34'" 907 34 
907 "HC4'" "HC4'" H  0  0 N N N 42.679 -1.699 35.554 4.881  1.323  -0.351 "HC4'" 907 35 
# 
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 
907 C1    C2     DOUB Y N 1  
907 C1    C6     SING Y N 2  
907 C1    C7     SING N N 3  
907 C2    C3     SING Y N 4  
907 C2    HC2    SING N N 5  
907 C3    C4     DOUB Y N 6  
907 C3    HC3    SING N N 7  
907 C4    C5     SING Y N 8  
907 C4    N3     SING Y N 9  
907 C5    C6     DOUB Y N 10 
907 C5    CN4    SING Y N 11 
907 C6    HC6    SING N N 12 
907 C7    N1     SING N N 13 
907 C7    N2     DOUB N N 14 
907 N1    HH11   SING N N 15 
907 N1    HH12   SING N N 16 
907 N2    HH21   SING N N 17 
907 N2    HH22   SING N N 18 
907 N3    C8     SING Y N 19 
907 N3    HN3    SING N N 20 
907 CN4   C8     DOUB Y N 21 
907 CN4   HCN4   SING N N 22 
907 C8    "C1'"  SING N N 23 
907 "C1'" "C2'"  DOUB Y N 24 
907 "C1'" "C6'"  SING Y N 25 
907 "C2'" "C3'"  SING Y N 26 
907 "C2'" "HC2'" SING N N 27 
907 "C3'" "CV'"  SING N N 28 
907 "C3'" "C4'"  DOUB Y N 29 
907 "CV'" "H32'" SING N N 30 
907 "CV'" "H33'" SING N N 31 
907 "CV'" "H34'" SING N N 32 
907 "C4'" "C5'"  SING Y N 33 
907 "C4'" "HC4'" SING N N 34 
907 "C5'" "C6'"  DOUB Y N 35 
907 "C5'" "BR5'" SING N N 36 
907 "C6'" "O6'"  SING N N 37 
# 
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 
907 SMILES           ACDLabs              10.04 Brc3cc(cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c3[O-])C                                                                               
907 InChI            InChI                1.02b InChI=1/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)/f/h21h,18-19H2 
907 InChIKey         InChI                1.02b BVTBOJXEAPSOEB-KUEAQRNDCY                                                                                                    
907 SMILES_CANONICAL CACTVS               3.341 Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3c2)C(N)=[NH2+]                                                                           
907 SMILES           CACTVS               3.341 Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3c2)C(N)=[NH2+]                                                                           
907 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C(=[NH2+])N                                                                           
907 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C(=[NH2+])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 
907 "SYSTEMATIC NAME" ACDLabs              10.04 2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-bromo-4-methylphenolate          
907 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-6-bromo-4-methyl-phenolate 
# 
