data_124
# 
_chem_comp.id                                    124 
_chem_comp.name                                  2-(2-HYDROXY-PHENYL)-1H-INDOLE-5-CARBOXAMIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2001-01-31 
_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                        252.291 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     124 
_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        1GI6 
_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 
124 C1     C1     C 0 1 Y N N 44.162 -2.971 26.360 3.391  -0.012 -0.009 C1     124 1  
124 C2     C2     C 0 1 Y N N 44.636 -1.644 26.374 3.143  1.304  -0.424 C2     124 2  
124 C3     C3     C 0 1 Y N N 44.609 -0.891 27.534 1.866  1.750  -0.597 C3     124 3  
124 C4     C4     C 0 1 Y N N 44.112 -1.468 28.670 0.787  0.901  -0.364 C4     124 4  
124 C5     C5     C 0 1 Y N N 43.651 -2.737 28.668 1.023  -0.425 0.053  C5     124 5  
124 C6     C6     C 0 1 Y N N 43.655 -3.529 27.535 2.329  -0.880 0.224  C6     124 6  
124 C7     C7     C 0 1 N N N 44.232 -3.706 25.176 4.781  -0.479 0.173  C7     124 7  
124 N1     N1     N 0 1 N N N 44.022 -5.007 25.222 5.017  -1.729 0.567  N1     124 8  
124 N2     N2     N 1 1 N N N 44.521 -3.083 24.042 5.798  0.351  -0.056 N2     124 9  
124 N3     N3     N 0 1 Y N N 43.998 -0.960 29.873 -0.575 1.068  -0.454 N3     124 10 
124 C9     C9     C 0 1 Y N N 43.241 -2.991 29.954 -0.293 -1.046 0.209  C9     124 11 
124 C8     C8     C 0 1 Y N N 43.483 -1.850 30.682 -1.213 -0.102 -0.109 C8     124 12 
124 "C1'"  "C1'"  C 0 1 Y N N 43.241 -1.650 32.033 -2.678 -0.299 -0.088 "C1'"  124 13 
124 "C2'"  "C2'"  C 0 1 Y N N 42.980 -2.754 32.842 -3.232 -1.495 -0.544 "C2'"  124 14 
124 "C3'"  "C3'"  C 0 1 Y N N 42.736 -2.592 34.193 -4.599 -1.673 -0.522 "C3'"  124 15 
124 "C4'"  "C4'"  C 0 1 Y N N 42.743 -1.314 34.739 -5.426 -0.669 -0.049 "C4'"  124 16 
124 "C5'"  "C5'"  C 0 1 Y N N 43.003 -0.193 33.929 -4.889 0.521  0.405  "C5'"  124 17 
124 "C6'"  "C6'"  C 0 1 Y N N 43.250 -0.359 32.567 -3.517 0.713  0.395  "C6'"  124 18 
124 "O6'"  "O6'"  O 0 1 N N N 43.506 0.753  31.773 -2.989 1.882  0.842  "O6'"  124 19 
124 HC2    HC2    H 0 1 N N N 45.056 -1.190 25.491 3.972  1.971  -0.607 HC2    124 20 
124 HC3    HC3    H 0 1 N N N 44.973 0.119  27.564 1.691  2.767  -0.917 HC3    124 21 
124 HC6    HC6    H 0 1 N N N 43.280 -4.530 27.568 2.516  -1.896 0.538  HC6    124 22 
124 HH11   1HH1   H 0 0 N N N 43.825 -5.434 26.118 5.929  -2.036 0.687  HH11   124 23 
124 HH12   2HH1   H 0 0 N N N 44.028 -5.623 24.440 4.276  -2.333 0.734  HH12   124 24 
124 HH21   1HH2   H 0 0 N N N 44.656 -2.081 24.039 5.626  1.261  -0.343 HH21   124 25 
124 HH22   2HH2   H 0 0 N N N 44.620 -3.544 23.161 6.710  0.045  0.068  HH22   124 26 
124 HN3    HN3    H 0 1 N N N 44.220 -0.046 30.166 -1.020 1.887  -0.720 HN3    124 27 
124 HC9    HC9    H 0 1 N N N 42.782 -3.890 30.336 -0.493 -2.061 0.518  HC9    124 28 
124 "HC2'" "HC2'" H 0 0 N N N 42.963 -3.753 32.433 -2.590 -2.281 -0.914 "HC2'" 124 29 
124 "HC3'" "HC3'" H 0 0 N N N 42.554 -3.452 34.824 -5.027 -2.600 -0.875 "HC3'" 124 30 
124 "HC4'" "HC4'" H 0 0 N N N 42.580 -1.187 35.800 -6.496 -0.815 -0.036 "HC4'" 124 31 
124 "HC5'" "HC5'" H 0 0 N N N 43.023 0.795  34.377 -5.540 1.301  0.773  "HC5'" 124 32 
124 HO6    HO6    H 0 1 N N N 43.564 1.527  32.321 -2.825 1.771  1.788  HO6    124 33 
# 
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 
124 C1    C2     SING Y N 1  
124 C1    C6     DOUB Y N 2  
124 C1    C7     SING N N 3  
124 C2    C3     DOUB Y N 4  
124 C2    HC2    SING N N 5  
124 C3    C4     SING Y N 6  
124 C3    HC3    SING N N 7  
124 C4    C5     DOUB Y N 8  
124 C4    N3     SING Y N 9  
124 C5    C6     SING Y N 10 
124 C5    C9     SING Y N 11 
124 C6    HC6    SING N N 12 
124 C7    N1     SING N N 13 
124 C7    N2     DOUB N N 14 
124 N1    HH11   SING N N 15 
124 N1    HH12   SING N N 16 
124 N2    HH21   SING N N 17 
124 N2    HH22   SING N N 18 
124 N3    C8     SING Y N 19 
124 N3    HN3    SING N N 20 
124 C9    C8     DOUB Y N 21 
124 C9    HC9    SING N N 22 
124 C8    "C1'"  SING N N 23 
124 "C1'" "C2'"  DOUB Y N 24 
124 "C1'" "C6'"  SING Y N 25 
124 "C2'" "C3'"  SING Y N 26 
124 "C2'" "HC2'" SING N N 27 
124 "C3'" "C4'"  DOUB Y N 28 
124 "C3'" "HC3'" SING N N 29 
124 "C4'" "C5'"  SING Y N 30 
124 "C4'" "HC4'" SING N N 31 
124 "C5'" "C6'"  DOUB Y N 32 
124 "C5'" "HC5'" SING N N 33 
124 "C6'" "O6'"  SING N N 34 
124 "O6'" HO6    SING N N 35 
# 
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 
124 SMILES           ACDLabs              10.04 Oc3ccccc3c2cc1cc(ccc1n2)\C(=[NH2+])N                                                                                          
124 InChI            InChI                1.02b InChI=1/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1/fC15H14N3O/h16-17H2/q+1 
124 InChIKey         InChI                1.02b JPGNPKIYCTXJPG-LSMRDSHFCU                                                                                                     
124 SMILES_CANONICAL CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3ccccc3O                                                                                        
124 SMILES           CACTVS               3.341 NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3ccccc3O                                                                                        
124 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)O                                                                                    
124 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)c2cc3cc(ccc3[nH]2)C(=[NH2+])N)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 
124 "SYSTEMATIC NAME" ACDLabs              10.04 amino[2-(2-hydroxyphenyl)-1H-indol-5-yl]methaniminium         
124 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [amino-[2-(2-hydroxyphenyl)-1H-indol-5-yl]methylidene]azanium 
# 
