data_R20
# 
_chem_comp.id                                    R20 
_chem_comp.name                                  4-(3-METHYLPHENYL)-1H-1,2,3-TRIAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-05 
_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                        159.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R20 
_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        2ADU 
_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 
R20 C1   C1   C 0 1 Y N N 19.618 30.746 16.243 0.170  -0.255 -0.037 C1   R20 1  
R20 C2   C2   C 0 1 Y N N 19.835 29.291 16.294 -1.296 -0.018 -0.013 C2   R20 2  
R20 C3   C3   C 0 1 Y N N 18.294 31.289 16.302 1.053  0.811  0.122  C3   R20 3  
R20 C4   C4   C 0 1 Y N N 20.714 31.656 16.097 0.667  -1.544 -0.213 C4   R20 4  
R20 C5   C5   C 0 1 Y N N 20.975 28.497 16.183 -2.243 -0.801 0.581  C5   R20 5  
R20 C7   C7   C 0 1 Y N N 18.069 32.708 16.261 2.414  0.586  0.093  C7   R20 6  
R20 C8   C8   C 0 1 Y N N 20.488 33.066 16.057 2.030  -1.759 -0.234 C8   R20 7  
R20 C11  C11  C 0 1 Y N N 19.164 33.586 16.121 2.902  -0.696 -0.082 C11  R20 8  
R20 C12  C12  C 0 1 N N N 16.672 33.257 16.334 3.370  1.739  0.259  C12  R20 9  
R20 N6   N6   N 0 1 Y N N 18.835 28.354 16.501 -1.956 1.014  -0.567 N6   R20 10 
R20 N9   N9   N 0 1 Y N N 20.652 27.175 16.312 -3.429 -0.197 0.346  N9   R20 11 
R20 N10  N10  N 0 1 Y N N 19.332 27.092 16.507 -3.214 0.871  -0.339 N10  R20 12 
R20 H3   H3   H 0 1 N N N 17.433 30.603 16.380 0.673  1.813  0.259  H3   R20 13 
R20 H4   H4   H 0 1 N N N 21.742 31.266 16.014 -0.013 -2.375 -0.333 H4   R20 14 
R20 H5   H5   H 0 1 N N N 22.000 28.867 16.014 -2.078 -1.718 1.128  H5   R20 15 
R20 H8   H8   H 0 1 N N N 21.342 33.758 15.976 2.417  -2.758 -0.371 H8   R20 16 
R20 H11  H11  H 0 1 N N N 18.986 34.672 16.061 3.968  -0.868 -0.100 H11  R20 17 
R20 H121 1H12 H 0 0 N N N 16.497 34.357 16.302 3.607  2.158  -0.719 H121 R20 18 
R20 H122 2H12 H 0 0 N N N 16.066 32.782 15.527 2.910  2.506  0.881  H122 R20 19 
R20 H123 3H12 H 0 0 N N N 16.183 32.850 17.250 4.286  1.386  0.734  H123 R20 20 
R20 HN9  HN9  H 0 1 N N N 21.290 26.381 16.269 -4.296 -0.514 0.643  HN9  R20 21 
# 
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 
R20 C1  C2   SING N N 1  
R20 C1  C3   DOUB Y N 2  
R20 C1  C4   SING Y N 3  
R20 C2  C5   DOUB Y N 4  
R20 C2  N6   SING Y N 5  
R20 C3  C7   SING Y N 6  
R20 C3  H3   SING N N 7  
R20 C4  C8   DOUB Y N 8  
R20 C4  H4   SING N N 9  
R20 C5  N9   SING Y N 10 
R20 C5  H5   SING N N 11 
R20 C7  C11  DOUB Y N 12 
R20 C7  C12  SING N N 13 
R20 C8  C11  SING Y N 14 
R20 C8  H8   SING N N 15 
R20 C11 H11  SING N N 16 
R20 C12 H121 SING N N 17 
R20 C12 H122 SING N N 18 
R20 C12 H123 SING N N 19 
R20 N6  N10  DOUB Y N 20 
R20 N9  N10  SING Y N 21 
R20 N9  HN9  SING N N 22 
# 
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 
R20 SMILES           ACDLabs              10.04 n1nncc1c2cc(ccc2)C                                                           
R20 InChI            InChI                1.02b InChI=1/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)/f/h10H 
R20 InChIKey         InChI                1.02b XQHCBHNLRWLGQS-KZFATGLACP                                                    
R20 SMILES_CANONICAL CACTVS               3.341 Cc1cccc(c1)c2c[nH]nn2                                                        
R20 SMILES           CACTVS               3.341 Cc1cccc(c1)c2c[nH]nn2                                                        
R20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)c2c[nH]nn2                                                        
R20 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1)c2c[nH]nn2                                                        
# 
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 
R20 "SYSTEMATIC NAME" ACDLabs              10.04 4-(3-methylphenyl)-1H-1,2,3-triazole 
R20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(3-methylphenyl)-1H-1,2,3-triazole 
# 
