data_PIQ
# 
_chem_comp.id                                    PIQ 
_chem_comp.name                                  2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H12 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        224.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIQ 
_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        1HZ0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PIQ N     N     N 0 1 N N N 2.049  0.157  2.336 0.291  0.067  4.995  N     PIQ 1  
PIQ C2    C2    C 0 1 Y N N 0.649  0.012  2.234 0.002  0.017  3.650  C2    PIQ 2  
PIQ N1    N1    N 0 1 Y N N -0.142 -0.179 3.307 0.917  0.149  2.646  N1    PIQ 3  
PIQ C7A   C7A   C 0 1 Y N N -1.434 -0.274 2.814 0.227  0.045  1.449  C7A   PIQ 4  
PIQ C7    C7    C 0 1 Y N N -2.671 -0.470 3.439 0.598  0.089  0.117  C7    PIQ 5  
PIQ C6    C6    C 0 1 Y N N -3.823 -0.517 2.611 -0.398 -0.063 -0.850 C6    PIQ 6  
PIQ "C1'" "C1'" C 0 1 Y N N -5.218 -0.728 3.203 -0.056 -0.019 -2.293 "C1'" PIQ 7  
PIQ "C2'" "C2'" C 0 1 Y N N -5.517 -0.349 4.535 -0.898 0.633  -3.191 "C2'" PIQ 8  
PIQ "C3'" "C3'" C 0 1 Y N N -6.795 -0.538 5.089 -0.576 0.670  -4.532 "C3'" PIQ 9  
PIQ "C4'" "C4'" C 0 1 Y N N -7.817 -1.115 4.324 0.579  0.061  -4.986 "C4'" PIQ 10 
PIQ "C5'" "C5'" C 0 1 Y N N -7.550 -1.501 3.004 1.419  -0.588 -4.099 "C5'" PIQ 11 
PIQ "C6'" "C6'" C 0 1 Y N N -6.271 -1.309 2.454 1.109  -0.626 -2.754 "C6'" PIQ 12 
PIQ N3    N3    N 0 1 Y N N -0.036 0.047  1.089 -1.193 -0.164 3.143  N3    PIQ 13 
PIQ CM    CM    C 0 1 N N N 0.290  -0.266 4.696 2.357  0.365  2.805  CM    PIQ 14 
PIQ C3A   C3A   C 0 1 Y N N -1.363 -0.134 1.456 -1.123 -0.160 1.788  C3A   PIQ 15 
PIQ N4    N4    N 0 1 Y N N -2.410 -0.171 0.635 -2.038 -0.301 0.831  N4    PIQ 16 
PIQ C5    C5    C 0 1 Y N N -3.611 -0.360 1.220 -1.718 -0.259 -0.442 C5    PIQ 17 
PIQ HN1   HN1   H 0 1 N N N 2.438  0.651  3.113 -0.418 -0.035 5.648  HN1   PIQ 18 
PIQ HN2   HN2   H 0 1 N N N 2.405  -0.654 2.839 1.204  0.206  5.290  HN2   PIQ 19 
PIQ H7    H7    H 0 1 N N N -2.701 -0.577 4.509 1.629  0.242  -0.167 H7    PIQ 20 
PIQ "H2'" "H2'" H 0 1 N N N -4.735 0.102  5.147 -1.802 1.108  -2.838 "H2'" PIQ 21 
PIQ "H3'" "H3'" H 0 1 N N N -6.991 -0.235 6.117 -1.228 1.176  -5.229 "H3'" PIQ 22 
PIQ "H4'" "H4'" H 0 1 N N N -8.810 -1.261 4.751 0.828  0.093  -6.037 "H4'" PIQ 23 
PIQ "H5'" "H5'" H 0 1 N N N -8.338 -1.952 2.401 2.320  -1.063 -4.459 "H5'" PIQ 24 
PIQ "H6'" "H6'" H 0 1 N N N -6.084 -1.615 1.424 1.765  -1.134 -2.063 "H6'" PIQ 25 
PIQ HM1   1HM   H 0 1 N N N -0.566 -0.502 5.329 2.867  -0.596 2.849  HM1   PIQ 26 
PIQ HM2   2HM   H 0 1 N N N 1.042  -1.049 4.795 2.734  0.937  1.957  HM2   PIQ 27 
PIQ HM3   3HM   H 0 1 N N N 0.717  0.688  5.005 2.542  0.917  3.726  HM3   PIQ 28 
PIQ H5    H5    H 0 1 N N N -4.456 -0.390 0.557 -2.490 -0.378 -1.187 H5    PIQ 29 
# 
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 
PIQ N     C2    SING N N 1  
PIQ N     HN1   SING N N 2  
PIQ N     HN2   SING N N 3  
PIQ C2    N1    SING Y N 4  
PIQ C2    N3    DOUB Y N 5  
PIQ N1    C7A   SING Y N 6  
PIQ N1    CM    SING N N 7  
PIQ C7A   C7    DOUB Y N 8  
PIQ C7A   C3A   SING Y N 9  
PIQ C7    C6    SING Y N 10 
PIQ C7    H7    SING N N 11 
PIQ C6    "C1'" SING N N 12 
PIQ C6    C5    DOUB Y N 13 
PIQ "C1'" "C2'" SING Y N 14 
PIQ "C1'" "C6'" DOUB Y N 15 
PIQ "C2'" "C3'" DOUB Y N 16 
PIQ "C2'" "H2'" SING N N 17 
PIQ "C3'" "C4'" SING Y N 18 
PIQ "C3'" "H3'" SING N N 19 
PIQ "C4'" "C5'" DOUB Y N 20 
PIQ "C4'" "H4'" SING N N 21 
PIQ "C5'" "C6'" SING Y N 22 
PIQ "C5'" "H5'" SING N N 23 
PIQ "C6'" "H6'" SING N N 24 
PIQ N3    C3A   SING Y N 25 
PIQ CM    HM1   SING N N 26 
PIQ CM    HM2   SING N N 27 
PIQ CM    HM3   SING N N 28 
PIQ C3A   N4    DOUB Y N 29 
PIQ N4    C5    SING Y N 30 
PIQ C5    H5    SING N N 31 
# 
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 
PIQ SMILES           ACDLabs              10.04 n1cc(cc2c1nc(n2C)N)c3ccccc3                                                                         
PIQ InChI            InChI                1.02b InChI=1/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)/f/h14H2 
PIQ InChIKey         InChI                1.02b UQVKZNNCIHJZLS-YGPBECBDCF                                                                           
PIQ SMILES_CANONICAL CACTVS               3.341 Cn1c(N)nc2ncc(cc12)c3ccccc3                                                                         
PIQ SMILES           CACTVS               3.341 Cn1c(N)nc2ncc(cc12)c3ccccc3                                                                         
PIQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2cc(cnc2nc1N)c3ccccc3                                                                           
PIQ SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c2cc(cnc2nc1N)c3ccccc3                                                                           
# 
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 
PIQ "SYSTEMATIC NAME" ACDLabs              10.04 1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine 
PIQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-methyl-6-phenyl-imidazo[4,5-b]pyridin-2-amine    
# 
