data_25K # _chem_comp.id 25K _chem_comp.name "N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-08-28 _chem_comp.pdbx_modified_date 2013-09-20 _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 267.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25K _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 4MEN _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 25K C10 C10 C 0 1 N N N 31.082 19.343 1.898 1.815 3.528 0.572 C10 25K 1 25K C9 C9 C 0 1 Y N N 31.297 18.132 1.003 1.944 2.048 0.318 C9 25K 2 25K C8 C8 C 0 1 Y N N 30.178 17.288 0.756 0.977 1.175 0.811 C8 25K 3 25K N1 N1 N 0 1 Y N N 32.556 17.944 0.469 2.966 1.590 -0.373 N1 25K 4 25K C11 C11 C 0 1 Y N N 32.702 16.872 -0.326 3.108 0.282 -0.616 C11 25K 5 25K N4 N4 N 0 1 Y N N 31.612 15.908 -0.616 2.188 -0.613 -0.148 N4 25K 6 25K N3 N3 N 0 1 Y N N 32.070 14.924 -1.537 2.619 -1.879 -0.565 N3 25K 7 25K C12 C12 C 0 1 Y N N 33.368 15.352 -1.755 3.730 -1.705 -1.238 C12 25K 8 25K N2 N2 N 0 1 Y N N 33.788 16.521 -1.046 4.031 -0.412 -1.273 N2 25K 9 25K C7 C7 C 0 1 Y N N 30.341 16.125 -0.054 1.111 -0.179 0.568 C7 25K 10 25K N N N 0 1 N N N 29.279 15.255 -0.205 0.178 -1.073 1.045 N 25K 11 25K C6 C6 C 0 1 N N N 28.077 15.415 0.679 0.337 -2.506 0.785 C6 25K 12 25K C5 C5 C 0 1 N N N 29.133 14.513 -1.493 -0.973 -0.591 1.813 C5 25K 13 25K C4 C4 C 0 1 Y N N 28.774 15.421 -2.640 -2.113 -0.290 0.873 C4 25K 14 25K C3 C3 C 0 1 Y N N 27.510 16.046 -2.622 -3.028 -1.276 0.559 C3 25K 15 25K C2 C2 C 0 1 Y N N 27.123 16.867 -3.677 -4.073 -1.001 -0.303 C2 25K 16 25K C13 C13 C 0 1 Y N N 29.621 15.628 -3.706 -2.245 0.975 0.330 C13 25K 17 25K C14 C14 C 0 1 Y N N 29.194 16.452 -4.773 -3.294 1.252 -0.527 C14 25K 18 25K C1 C1 C 0 1 Y N N 27.914 17.076 -4.734 -4.202 0.262 -0.851 C1 25K 19 25K C C C 0 1 N N N 27.428 17.941 -5.870 -5.345 0.564 -1.785 C 25K 20 25K H1 H1 H 0 1 N N N 32.021 19.909 1.981 2.321 3.782 1.504 H1 25K 21 25K H2 H2 H 0 1 N N N 30.303 19.987 1.463 2.270 4.079 -0.250 H2 25K 22 25K H3 H3 H 0 1 N N N 30.766 19.009 2.897 0.760 3.793 0.647 H3 25K 23 25K H4 H4 H 0 1 N N N 29.213 17.526 1.178 0.136 1.550 1.375 H4 25K 24 25K H5 H5 H 0 1 N N N 34.031 14.829 -2.428 4.313 -2.492 -1.693 H5 25K 25 25K H6 H6 H 0 1 N N N 28.356 15.981 1.580 0.915 -2.959 1.591 H6 25K 26 25K H7 H7 H 0 1 N N N 27.291 15.958 0.134 -0.645 -2.977 0.733 H7 25K 27 25K H8 H8 H 0 1 N N N 27.702 14.423 0.971 0.859 -2.648 -0.161 H8 25K 28 25K H9 H9 H 0 1 N N N 28.341 13.758 -1.378 -1.282 -1.356 2.524 H9 25K 29 25K H10 H10 H 0 1 N N N 30.085 14.013 -1.723 -0.697 0.316 2.351 H10 25K 30 25K H11 H11 H 0 1 N N N 26.842 15.887 -1.789 -2.927 -2.263 0.987 H11 25K 31 25K H12 H12 H 0 1 N N N 26.157 17.349 -3.641 -4.788 -1.772 -0.549 H12 25K 32 25K H13 H13 H 0 1 N N N 30.598 15.167 -3.727 -1.530 1.745 0.576 H13 25K 33 25K H14 H14 H 0 1 N N N 29.842 16.609 -5.622 -3.395 2.239 -0.955 H14 25K 34 25K H15 H15 H 0 1 N N N 26.900 17.317 -6.606 -5.038 0.365 -2.812 H15 25K 35 25K H16 H16 H 0 1 N N N 26.742 18.707 -5.480 -6.198 -0.066 -1.532 H16 25K 36 25K H17 H17 H 0 1 N N N 28.287 18.429 -6.352 -5.627 1.613 -1.687 H17 25K 37 # 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 25K C C1 SING N N 1 25K C14 C1 DOUB Y N 2 25K C14 C13 SING Y N 3 25K C1 C2 SING Y N 4 25K C13 C4 DOUB Y N 5 25K C2 C3 DOUB Y N 6 25K C4 C3 SING Y N 7 25K C4 C5 SING N N 8 25K C12 N3 DOUB Y N 9 25K C12 N2 SING Y N 10 25K N3 N4 SING Y N 11 25K C5 N SING N N 12 25K N2 C11 DOUB Y N 13 25K N4 C11 SING Y N 14 25K N4 C7 SING Y N 15 25K C11 N1 SING Y N 16 25K N C7 SING N N 17 25K N C6 SING N N 18 25K C7 C8 DOUB Y N 19 25K N1 C9 DOUB Y N 20 25K C8 C9 SING Y N 21 25K C9 C10 SING N N 22 25K C10 H1 SING N N 23 25K C10 H2 SING N N 24 25K C10 H3 SING N N 25 25K C8 H4 SING N N 26 25K C12 H5 SING N N 27 25K C6 H6 SING N N 28 25K C6 H7 SING N N 29 25K C6 H8 SING N N 30 25K C5 H9 SING N N 31 25K C5 H10 SING N N 32 25K C3 H11 SING N N 33 25K C2 H12 SING N N 34 25K C13 H13 SING N N 35 25K C14 H14 SING N N 36 25K C H15 SING N N 37 25K C H16 SING N N 38 25K C H17 SING N N 39 # 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 25K SMILES ACDLabs 12.01 "n2c(cc(N(Cc1ccc(cc1)C)C)n3ncnc23)C" 25K InChI InChI 1.03 "InChI=1S/C15H17N5/c1-11-4-6-13(7-5-11)9-19(3)14-8-12(2)18-15-16-10-17-20(14)15/h4-8,10H,9H2,1-3H3" 25K InChIKey InChI 1.03 JAEVUMCKPBRDAJ-UHFFFAOYSA-N 25K SMILES_CANONICAL CACTVS 3.385 "CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23" 25K SMILES CACTVS 3.385 "CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23" 25K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CN(C)c2cc(nc3n2ncn3)C" 25K SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CN(C)c2cc(nc3n2ncn3)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 25K "SYSTEMATIC NAME" ACDLabs 12.01 "N,5-dimethyl-N-(4-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" 25K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N,5-dimethyl-N-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-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 25K "Create component" 2013-08-28 RCSB 25K "Initial release" 2013-09-25 RCSB #