data_64Q
# 
_chem_comp.id                                    64Q 
_chem_comp.name                                  "7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-26 
_chem_comp.pdbx_modified_date                    2017-01-20 
_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                        239.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     64Q 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5HQ5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
64Q C10 C1  C 0 1 Y N N -8.141  -7.035 -0.897 4.061  -0.086 0.181  C10 64Q 1  
64Q C17 C2  C 0 1 Y N N -14.652 -5.155 0.400  -2.397 0.901  -0.101 C17 64Q 2  
64Q C01 C3  C 0 1 N N N -12.841 -2.891 -1.947 -3.806 -2.356 0.911  C01 64Q 3  
64Q C02 C4  C 0 1 Y N N -13.143 -4.004 -0.981 -2.841 -1.306 0.424  C02 64Q 4  
64Q C03 C5  C 0 1 Y N N -12.134 -4.873 -0.578 -1.539 -1.670 0.078  C03 64Q 5  
64Q C04 C6  C 0 1 Y N N -12.424 -5.895 0.316  -0.668 -0.707 -0.359 C04 64Q 6  
64Q N05 N1  N 0 1 N N N -11.481 -6.848 0.772  0.623  -1.037 -0.708 N05 64Q 7  
64Q C06 C7  C 0 1 Y N N -10.081 -6.866 0.530  1.700  -0.442 -0.044 C06 64Q 8  
64Q C07 C8  C 0 1 Y N N -9.259  -6.793 1.639  1.473  0.382  1.051  C07 64Q 9  
64Q C08 C9  C 0 1 Y N N -7.887  -6.839 1.477  2.540  0.967  1.705  C08 64Q 10 
64Q C09 C10 C 0 1 Y N N -7.331  -6.956 0.214  3.832  0.734  1.270  C09 64Q 11 
64Q C11 C11 C 0 1 Y N N -9.516  -6.997 -0.745 2.999  -0.674 -0.478 C11 64Q 12 
64Q C12 C12 C 0 1 N N N -10.325 -7.059 -2.015 3.250  -1.567 -1.666 C12 64Q 13 
64Q N13 N2  N 0 1 Y N N -13.709 -6.003 0.782  -1.107 0.586  -0.452 N13 64Q 14 
64Q C14 C13 C 0 1 Y N N -14.267 -6.896 1.670  -0.527 1.755  -0.844 C14 64Q 15 
64Q N15 N3  N 0 1 Y N N -15.563 -6.585 1.815  -1.427 2.694  -0.728 N15 64Q 16 
64Q N16 N4  N 0 1 Y N N -15.826 -5.508 1.033  -2.532 2.203  -0.291 N16 64Q 17 
64Q N18 N5  N 0 1 Y N N -14.385 -4.154 -0.483 -3.233 -0.053 0.329  N18 64Q 18 
64Q H1  H1  H 0 1 N N N -7.706  -7.126 -1.881 5.071  -0.262 -0.159 H1  64Q 19 
64Q H2  H2  H 0 1 N N N -13.754 -2.304 -2.128 -3.734 -2.440 1.995  H2  64Q 20 
64Q H3  H3  H 0 1 N N N -12.064 -2.238 -1.523 -4.821 -2.072 0.635  H3  64Q 21 
64Q H4  H4  H 0 1 N N N -12.484 -3.317 -2.897 -3.560 -3.315 0.454  H4  64Q 22 
64Q H5  H5  H 0 1 N N N -11.130 -4.753 -0.959 -1.221 -2.699 0.158  H5  64Q 23 
64Q H6  H6  H 0 1 N N N -11.843 -7.595 1.329  0.785  -1.681 -1.414 H6  64Q 24 
64Q H7  H7  H 0 1 N N N -9.686  -6.701 2.627  0.465  0.565  1.390  H7  64Q 25 
64Q H8  H8  H 0 1 N N N -7.243  -6.783 2.342  2.365  1.608  2.556  H8  64Q 26 
64Q H9  H9  H 0 1 N N N -6.257  -6.985 0.100  4.664  1.193  1.783  H9  64Q 27 
64Q H10 H10 H 0 1 N N N -10.556 -8.108 -2.252 3.374  -2.596 -1.327 H10 64Q 28 
64Q H11 H11 H 0 1 N N N -11.262 -6.498 -1.881 2.402  -1.510 -2.349 H11 64Q 29 
64Q H12 H12 H 0 1 N N N -9.747  -6.616 -2.840 4.154  -1.243 -2.180 H12 64Q 30 
64Q H13 H13 H 0 1 N N N -13.750 -7.706 2.164  0.490  1.882  -1.187 H13 64Q 31 
# 
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 
64Q C12 C11 SING N N 1  
64Q C01 C02 SING N N 2  
64Q C02 C03 SING Y N 3  
64Q C02 N18 DOUB Y N 4  
64Q C10 C11 DOUB Y N 5  
64Q C10 C09 SING Y N 6  
64Q C11 C06 SING Y N 7  
64Q C03 C04 DOUB Y N 8  
64Q N18 C17 SING Y N 9  
64Q C09 C08 DOUB Y N 10 
64Q C04 N05 SING N N 11 
64Q C04 N13 SING Y N 12 
64Q C17 N13 SING Y N 13 
64Q C17 N16 DOUB Y N 14 
64Q C06 N05 SING N N 15 
64Q C06 C07 DOUB Y N 16 
64Q N13 C14 SING Y N 17 
64Q N16 N15 SING Y N 18 
64Q C08 C07 SING Y N 19 
64Q C14 N15 DOUB Y N 20 
64Q C10 H1  SING N N 21 
64Q C01 H2  SING N N 22 
64Q C01 H3  SING N N 23 
64Q C01 H4  SING N N 24 
64Q C03 H5  SING N N 25 
64Q N05 H6  SING N N 26 
64Q C07 H7  SING N N 27 
64Q C08 H8  SING N N 28 
64Q C09 H9  SING N N 29 
64Q C12 H10 SING N N 30 
64Q C12 H11 SING N N 31 
64Q C12 H12 SING N N 32 
64Q C14 H13 SING N N 33 
# 
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 
64Q SMILES           ACDLabs              12.01 "c3c(c(Nc1cc(C)nc2n1cnn2)ccc3)C"                                                         
64Q InChI            InChI                1.03  "InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)16-12-7-10(2)15-13-17-14-8-18(12)13/h3-8,16H,1-2H3" 
64Q InChIKey         InChI                1.03  PKRDHUFEVOSQIB-UHFFFAOYSA-N                                                              
64Q SMILES_CANONICAL CACTVS               3.385 "Cc1cc(Nc2ccccc2C)n3cnnc3n1"                                                             
64Q SMILES           CACTVS               3.385 "Cc1cc(Nc2ccccc2C)n3cnnc3n1"                                                             
64Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1Nc2cc(nc3n2cnn3)C"                                                             
64Q SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccccc1Nc2cc(nc3n2cnn3)C"                                                             
# 
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 
64Q "SYSTEMATIC NAME" ACDLabs              12.01 "7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine"     
64Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "7-methyl-~{N}-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
64Q "Create component" 2016-01-26 PDBJ 
64Q "Initial release"  2017-01-25 RCSB 
# 
