data_J4Z # _chem_comp.id J4Z _chem_comp.name "N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-17 _chem_comp.pdbx_modified_date 2011-06-04 _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 325.367 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J4Z _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 3I68 _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 J4Z C1 C1 C 0 1 Y N N -23.777 -18.830 14.395 0.461 0.162 -0.702 C1 J4Z 1 J4Z N1 N1 N 0 1 N N N -22.336 -16.997 15.092 1.622 -1.328 0.802 N1 J4Z 2 J4Z C2 C2 C 0 1 Y N N -22.518 -18.221 14.517 0.424 -0.791 0.326 C2 J4Z 3 J4Z N2 N2 N 0 1 Y N N -23.011 -15.124 16.332 3.127 0.504 0.548 N2 J4Z 4 J4Z C3 C3 C 0 1 Y N N -21.380 -18.863 14.027 -0.755 -1.206 0.872 C3 J4Z 5 J4Z N3 N3 N 0 1 Y N N -22.355 -14.191 15.544 2.439 1.576 1.131 N3 J4Z 6 J4Z C4 C4 C 0 1 Y N N -21.464 -20.102 13.410 -1.969 -0.668 0.396 C4 J4Z 7 J4Z N4 N4 N 0 1 Y N N -23.452 -13.230 17.232 4.345 2.293 0.424 N4 J4Z 8 J4Z C5 C5 C 0 1 Y N N -20.313 -20.728 12.931 -3.192 -1.071 0.931 C5 J4Z 9 J4Z N5 N5 N 0 1 Y N N -24.373 -15.246 18.270 5.212 0.202 -0.486 N5 J4Z 10 J4Z C6 C6 C 0 1 Y N N -20.416 -21.976 12.315 -4.373 -0.520 0.438 C6 J4Z 11 J4Z C7 C7 C 0 1 Y N N -21.746 -22.641 12.188 -4.330 0.476 -0.637 C7 J4Z 12 J4Z C8 C8 C 0 1 Y N N -22.901 -22.019 12.678 -3.107 0.879 -1.172 C8 J4Z 13 J4Z C9 C9 C 0 1 Y N N -22.801 -20.760 13.292 -1.926 0.328 -0.680 C9 J4Z 14 J4Z C10 C10 C 0 1 Y N N -23.924 -20.093 13.798 -0.671 0.718 -1.197 C10 J4Z 15 J4Z C11 C11 C 0 1 Y N N -23.025 -16.455 16.144 2.827 -0.816 0.369 C11 J4Z 16 J4Z C12 C12 C 0 1 Y N N -23.752 -17.228 17.068 3.754 -1.629 -0.254 C12 J4Z 17 J4Z C13 C13 C 0 1 Y N N -24.431 -16.601 18.131 4.960 -1.076 -0.677 C13 J4Z 18 J4Z C14 C14 C 0 1 N N N -25.208 -17.437 19.123 5.984 -1.947 -1.359 C14 J4Z 19 J4Z C15 C15 C 0 1 Y N N -23.650 -14.560 17.346 4.324 1.001 0.116 C15 J4Z 20 J4Z C16 C16 C 0 1 Y N N -22.650 -13.007 16.143 3.214 2.629 1.031 C16 J4Z 21 J4Z C22 C22 C 0 1 Y N N -19.287 -22.627 11.815 -5.628 -0.905 0.956 C22 J4Z 22 J4Z C23 C23 C 0 1 Y N N -19.405 -23.879 11.201 -6.760 -0.349 0.452 C23 J4Z 23 J4Z C24 C24 C 0 1 Y N N -20.653 -24.498 11.071 -6.719 0.598 -0.572 C24 J4Z 24 J4Z C25 C25 C 0 1 Y N N -21.806 -23.889 11.562 -5.545 1.013 -1.114 C25 J4Z 25 J4Z H1 H1 H 0 1 N N N -24.651 -18.317 14.768 1.417 0.463 -1.106 H1 J4Z 26 J4Z HN1 HN1 H 0 1 N N N -21.614 -16.428 14.698 1.607 -2.061 1.437 HN1 J4Z 27 J4Z H3 H3 H 0 1 N N N -20.416 -18.386 14.130 -0.759 -1.942 1.663 H3 J4Z 28 J4Z H5 H5 H 0 1 N N N -19.350 -20.251 13.036 -3.223 -1.805 1.723 H5 J4Z 29 J4Z H8 H8 H 0 1 N N N -23.861 -22.504 12.584 -3.075 1.612 -1.964 H8 J4Z 30 J4Z H10 H10 H 0 1 N N N -24.901 -20.549 13.729 -0.614 1.454 -1.986 H10 J4Z 31 J4Z H12 H12 H 0 1 N N N -23.789 -18.302 16.962 3.547 -2.677 -0.411 H12 J4Z 32 J4Z H14 H14 H 0 1 N N N -25.657 -16.781 19.884 5.811 -1.937 -2.435 H14 J4Z 33 J4Z H14A H14A H 0 0 N N N -26.003 -17.986 18.597 6.983 -1.565 -1.149 H14A J4Z 34 J4Z H14B H14B H 0 0 N N N -24.529 -18.153 19.610 5.899 -2.967 -0.987 H14B J4Z 35 J4Z H16 H16 H 0 1 N N N -22.305 -12.039 15.812 2.968 3.618 1.387 H16 J4Z 36 J4Z H22 H22 H 0 1 N N N -18.316 -22.162 11.903 -5.688 -1.637 1.748 H22 J4Z 37 J4Z H23 H23 H 0 1 N N N -18.522 -24.373 10.823 -7.717 -0.648 0.853 H23 J4Z 38 J4Z H24 H24 H 0 1 N N N -20.723 -25.459 10.584 -7.645 1.013 -0.942 H24 J4Z 39 J4Z H25 H25 H 0 1 N N N -22.758 -24.388 11.457 -5.541 1.748 -1.905 H25 J4Z 40 # 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 J4Z C10 C1 DOUB Y N 1 J4Z C1 C2 SING Y N 2 J4Z C1 H1 SING N N 3 J4Z C2 N1 SING N N 4 J4Z N1 C11 SING N N 5 J4Z N1 HN1 SING N N 6 J4Z C3 C2 DOUB Y N 7 J4Z N3 N2 SING Y N 8 J4Z C11 N2 SING Y N 9 J4Z N2 C15 SING Y N 10 J4Z C4 C3 SING Y N 11 J4Z C3 H3 SING N N 12 J4Z N3 C16 DOUB Y N 13 J4Z C5 C4 DOUB Y N 14 J4Z C9 C4 SING Y N 15 J4Z C16 N4 SING Y N 16 J4Z N4 C15 DOUB Y N 17 J4Z C6 C5 SING Y N 18 J4Z C5 H5 SING N N 19 J4Z C15 N5 SING Y N 20 J4Z C13 N5 DOUB Y N 21 J4Z C22 C6 DOUB Y N 22 J4Z C7 C6 SING Y N 23 J4Z C25 C7 DOUB Y N 24 J4Z C7 C8 SING Y N 25 J4Z C8 C9 DOUB Y N 26 J4Z C8 H8 SING N N 27 J4Z C9 C10 SING Y N 28 J4Z C10 H10 SING N N 29 J4Z C11 C12 DOUB Y N 30 J4Z C12 C13 SING Y N 31 J4Z C12 H12 SING N N 32 J4Z C13 C14 SING N N 33 J4Z C14 H14 SING N N 34 J4Z C14 H14A SING N N 35 J4Z C14 H14B SING N N 36 J4Z C16 H16 SING N N 37 J4Z C23 C22 SING Y N 38 J4Z C22 H22 SING N N 39 J4Z C24 C23 DOUB Y N 40 J4Z C23 H23 SING N N 41 J4Z C24 C25 SING Y N 42 J4Z C24 H24 SING N N 43 J4Z C25 H25 SING N N 44 # 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 J4Z SMILES ACDLabs 11.02 "n4c(cc(Nc3cc2cc1ccccc1cc2cc3)n5ncnc45)C" J4Z SMILES_CANONICAL CACTVS 3.352 "Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1" J4Z SMILES CACTVS 3.352 "Cc1cc(Nc2ccc3cc4ccccc4cc3c2)n5ncnc5n1" J4Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(n2c(n1)ncn2)Nc3ccc4cc5ccccc5cc4c3" J4Z SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(n2c(n1)ncn2)Nc3ccc4cc5ccccc5cc4c3" J4Z InChI InChI 1.03 "InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3" J4Z InChIKey InChI 1.03 OXYDLVAOXASTMW-UHFFFAOYSA-N # 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 J4Z "SYSTEMATIC NAME" ACDLabs 11.02 "N-(anthracen-2-yl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine" J4Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-anthracen-2-yl-5-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 J4Z "Create component" 2009-07-17 RCSB J4Z "Modify aromatic_flag" 2011-06-04 RCSB J4Z "Modify descriptor" 2011-06-04 RCSB #