data_P54 # _chem_comp.id P54 _chem_comp.name "8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-22 _chem_comp.pdbx_modified_date 2011-09-30 _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 337.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P54 _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 3O0I _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 P54 C1 C1 C 0 1 Y N N -0.038 -10.753 -24.503 0.485 -1.334 0.084 C1 P54 1 P54 C2 C2 C 0 1 Y N N -0.877 -10.113 -23.594 1.530 -0.516 -0.403 C2 P54 2 P54 C3 C3 C 0 1 Y N N 1.312 -10.850 -24.178 0.778 -2.667 0.409 C3 P54 3 P54 N4 N4 N 0 1 Y N N -0.423 -9.596 -22.438 2.783 -1.065 -0.535 N4 P54 4 P54 N5 N5 N 0 1 Y N N 1.733 -10.332 -23.000 2.027 -3.118 0.248 N5 P54 5 P54 C6 C6 C 0 1 Y N N 0.886 -9.721 -22.152 2.986 -2.352 -0.202 C6 P54 6 P54 N7 N7 N 0 1 Y N N -0.791 -11.153 -25.556 -0.618 -0.564 0.122 N7 P54 7 P54 C8 C8 C 0 1 Y N N -2.031 -10.729 -25.233 -0.293 0.641 -0.314 C8 P54 8 P54 N9 N9 N 0 1 Y N N -2.146 -10.094 -24.056 1.002 0.678 -0.631 N9 P54 9 P54 S10 S10 S 0 1 N N N -3.417 -11.016 -26.263 -1.405 2.001 -0.450 S10 P54 10 P54 N11 N11 N 0 1 N N N 2.197 -11.457 -25.010 -0.206 -3.499 0.887 N11 P54 11 P54 C12 C12 C 0 1 N N N -1.315 -8.914 -21.484 3.893 -0.252 -1.037 C12 P54 12 P54 C13 C13 C 0 1 N N N -1.617 -7.477 -21.915 4.597 0.431 0.138 C13 P54 13 P54 C14 C14 C 0 1 N N N -0.364 -6.632 -22.148 5.756 1.280 -0.386 C14 P54 14 P54 C15 C15 C 0 1 N N N -0.235 -6.302 -23.619 6.433 1.937 0.744 C15 P54 15 P54 C16 C16 C 0 1 N N N 0.460 -7.063 -24.448 6.973 2.461 1.646 C16 P54 16 P54 C17 C17 C 0 1 Y N N -4.357 -12.203 -25.457 -2.959 1.285 -0.028 C17 P54 17 P54 C18 C18 C 0 1 Y N N -3.795 -13.364 -24.893 -3.519 1.521 1.222 C18 P54 18 P54 C19 C19 C 0 1 Y N N -4.606 -14.303 -24.253 -4.737 0.959 1.548 C19 P54 19 P54 C20 C20 C 0 1 Y N N -5.975 -14.100 -24.157 -5.400 0.161 0.633 C20 P54 20 P54 C21 C21 C 0 1 Y N N -5.738 -12.015 -25.355 -3.631 0.487 -0.947 C21 P54 21 P54 C22 C22 C 0 1 Y N N -6.539 -12.957 -24.709 -4.846 -0.076 -0.611 C22 P54 22 P54 C23 C23 C 0 1 N N N -6.414 -10.799 -25.929 -3.030 0.233 -2.306 C23 P54 23 P54 C24 C24 C 0 1 N N N -6.844 -15.114 -23.460 -6.729 -0.451 0.994 C24 P54 24 P54 H6 H6 H 0 1 N N N 1.264 -9.322 -21.222 3.977 -2.769 -0.312 H6 P54 25 P54 HN11 HN11 H 0 0 N N N 3.109 -11.434 -24.601 -1.110 -3.166 1.001 HN11 P54 26 P54 HN1A HN1A H 0 0 N N N 1.921 -12.407 -25.154 0.003 -4.420 1.109 HN1A P54 27 P54 H12 H12 H 0 1 N N N -2.262 -9.471 -21.426 4.602 -0.890 -1.564 H12 P54 28 P54 H12A H12A H 0 0 N N N -0.826 -8.891 -20.499 3.509 0.506 -1.720 H12A P54 29 P54 H13 H13 H 0 1 N N N -2.185 -7.514 -22.857 3.888 1.069 0.665 H13 P54 30 P54 H13A H13A H 0 0 N N N -2.209 -6.999 -21.121 4.981 -0.327 0.821 H13A P54 31 P54 H14 H14 H 0 1 N N N -0.441 -5.699 -21.570 6.466 0.642 -0.913 H14 P54 32 P54 H14A H14A H 0 0 N N N 0.522 -7.196 -21.822 5.372 2.038 -1.069 H14A P54 33 P54 H16 H16 H 0 1 N N N 1.017 -7.673 -25.112 7.456 2.929 2.452 H16 P54 34 P54 H18 H18 H 0 1 N N N -2.730 -13.529 -24.956 -3.002 2.144 1.937 H18 P54 35 P54 H19 H19 H 0 1 N N N -4.165 -15.193 -23.830 -5.173 1.143 2.519 H19 P54 36 P54 H22 H22 H 0 1 N N N -7.605 -12.796 -24.638 -5.368 -0.697 -1.325 H22 P54 37 P54 H23 H23 H 0 1 N N N -6.714 -11.002 -26.968 -2.404 -0.658 -2.265 H23 P54 38 P54 H23A H23A H 0 0 N N N -7.305 -10.558 -25.330 -3.828 0.083 -3.033 H23A P54 39 P54 H23B H23B H 0 0 N N N -5.717 -9.948 -25.909 -2.425 1.090 -2.602 H23B P54 40 P54 H24 H24 H 0 1 N N N -6.919 -14.861 -22.392 -7.532 0.228 0.708 H24 P54 41 P54 H24A H24A H 0 0 N N N -7.848 -15.107 -23.910 -6.848 -1.397 0.465 H24A P54 42 P54 H24B H24B H 0 0 N N N -6.400 -16.114 -23.569 -6.768 -0.628 2.068 H24B P54 43 # 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 P54 C1 C3 DOUB Y N 1 P54 C1 C2 SING Y N 2 P54 C2 N4 SING Y N 3 P54 C3 N5 SING Y N 4 P54 N4 C6 SING Y N 5 P54 N4 C12 SING N N 6 P54 N5 C6 DOUB Y N 7 P54 C6 H6 SING N N 8 P54 N7 C1 SING Y N 9 P54 N7 C8 DOUB Y N 10 P54 C8 N9 SING Y N 11 P54 N9 C2 DOUB Y N 12 P54 S10 C8 SING N N 13 P54 S10 C17 SING N N 14 P54 N11 C3 SING N N 15 P54 N11 HN11 SING N N 16 P54 N11 HN1A SING N N 17 P54 C12 H12 SING N N 18 P54 C12 H12A SING N N 19 P54 C13 C12 SING N N 20 P54 C13 H13 SING N N 21 P54 C13 H13A SING N N 22 P54 C14 C13 SING N N 23 P54 C14 H14 SING N N 24 P54 C14 H14A SING N N 25 P54 C15 C14 SING N N 26 P54 C16 C15 TRIP N N 27 P54 C16 H16 SING N N 28 P54 C17 C21 DOUB Y N 29 P54 C17 C18 SING Y N 30 P54 C18 C19 DOUB Y N 31 P54 C18 H18 SING N N 32 P54 C19 C20 SING Y N 33 P54 C19 H19 SING N N 34 P54 C20 C24 SING N N 35 P54 C21 C22 SING Y N 36 P54 C22 C20 DOUB Y N 37 P54 C22 H22 SING N N 38 P54 C23 C21 SING N N 39 P54 C23 H23 SING N N 40 P54 C23 H23A SING N N 41 P54 C23 H23B SING N N 42 P54 C24 H24 SING N N 43 P54 C24 H24A SING N N 44 P54 C24 H24B SING N N 45 # 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 P54 SMILES ACDLabs 12.01 "N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N" P54 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1" P54 SMILES CACTVS 3.370 "Cc1ccc(Sc2nc3n(CCCC#C)cnc(N)c3n2)c(C)c1" P54 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N" P54 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(c(c1)C)Sc2nc-3c(ncn(c3n2)CCCC#C)N" P54 InChI InChI 1.03 "InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3" P54 InChIKey InChI 1.03 IIQUFGUOGYICIJ-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 P54 "SYSTEMATIC NAME" ACDLabs 12.01 "8-[(2,4-dimethylphenyl)sulfanyl]-3-(pent-4-yn-1-yl)-3H-purin-6-amine" P54 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-purin-6-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 P54 "Create component" 2010-07-22 RCSB P54 "Modify descriptor" 2011-06-04 RCSB #