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 #