data_WDS # _chem_comp.id WDS _chem_comp.name "3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-18 _chem_comp.pdbx_modified_date 2015-04-10 _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 436.570 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WDS _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 4WDS _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 WDS C29 C1 C 0 1 Y N N -9.321 24.749 27.604 3.830 4.940 -1.408 C29 WDS 1 WDS C31 C2 C 0 1 Y N N -8.503 23.721 27.138 4.310 5.329 -0.167 C31 WDS 2 WDS C4 C3 C 0 1 Y N N -3.476 26.073 33.017 -2.239 -3.049 -0.623 C4 WDS 3 WDS C9 C4 C 0 1 Y N N -2.919 24.856 32.739 -3.493 -2.517 -0.520 C9 WDS 4 WDS C24 C5 C 0 1 Y N N -8.812 26.033 27.817 2.910 3.904 -1.465 C24 WDS 5 WDS C6 C6 C 0 1 Y N N -4.088 24.864 30.591 -2.578 -0.281 -0.369 C6 WDS 6 WDS C30 C7 C 0 1 Y N N -7.175 23.986 26.905 3.858 4.676 0.964 C30 WDS 7 WDS C1 C8 C 0 1 Y N N -4.341 26.723 32.116 -1.125 -2.211 -0.596 C1 WDS 8 WDS C11 C9 C 0 1 Y N N -3.256 24.234 31.525 -3.673 -1.135 -0.393 C11 WDS 9 WDS C2 C10 C 0 1 Y N N -4.607 26.116 30.890 -1.289 -0.813 -0.468 C2 WDS 10 WDS C20 C11 C 0 1 Y N N -7.456 26.216 27.542 2.509 3.295 -0.292 C20 WDS 11 WDS C3 C12 C 0 1 N N N -5.002 28.068 32.399 0.243 -2.742 -0.698 C3 WDS 12 WDS C10 C13 C 0 1 N N N -6.000 27.825 30.282 1.015 -0.516 -0.542 C10 WDS 13 WDS C14 C14 C 0 1 N N N -2.801 22.870 31.312 -5.041 -0.578 -0.288 C14 WDS 14 WDS C26 C15 C 0 1 N N N -5.044 20.821 33.454 -4.921 2.244 2.060 C26 WDS 15 WDS C27 C16 C 0 1 N N N -4.303 19.794 32.643 -6.306 2.501 1.411 C27 WDS 16 WDS C21 C17 C 0 1 N N N -4.507 22.209 33.148 -4.200 1.438 0.951 C21 WDS 17 WDS C22 C18 C 0 1 N N N -3.098 20.544 32.150 -6.558 1.207 0.610 C22 WDS 18 WDS C28 C19 C 0 1 N N N -6.331 34.480 33.057 6.615 -3.896 1.840 C28 WDS 19 WDS C16 C20 C 0 1 N N N -6.695 27.547 27.640 1.510 2.168 -0.342 C16 WDS 20 WDS C23 C21 C 0 1 N N N -6.274 33.541 31.856 5.172 -3.398 1.942 C23 WDS 21 WDS C19 C22 C 0 1 N N N -6.959 32.181 32.045 4.630 -3.113 0.540 C19 WDS 22 WDS C15 C23 C 0 1 N N N -5.936 31.043 32.101 3.187 -2.615 0.642 C15 WDS 23 WDS C12 C24 C 0 1 N N N -6.541 29.805 31.505 2.645 -2.330 -0.761 C12 WDS 24 WDS N25 N1 N 0 1 Y N N -6.654 25.237 27.096 2.982 3.694 0.872 N25 WDS 25 WDS N5 N2 N 0 1 N N N -5.489 26.672 29.978 -0.193 -0.019 -0.449 N5 WDS 26 WDS N7 N3 N 0 1 N N N -5.798 28.552 31.394 1.263 -1.854 -0.663 N7 WDS 27 WDS N17 N4 N 0 1 N N N -3.399 21.980 32.234 -5.248 0.583 0.365 N17 WDS 28 WDS O8 O1 O 0 1 N N N -4.845 28.679 33.468 0.450 -3.936 -0.810 O8 WDS 29 WDS O18 O2 O 0 1 N N N -2.092 22.438 30.419 -5.977 -1.168 -0.791 O18 WDS 30 WDS S13 S1 S 0 1 N N N -7.070 28.545 29.085 2.385 0.592 -0.509 S13 WDS 31 WDS H1 H1 H 0 1 N N N -10.364 24.550 27.803 4.162 5.435 -2.309 H1 WDS 32 WDS H2 H2 H 0 1 N N N -8.906 22.734 26.963 5.027 6.132 -0.085 H2 WDS 33 WDS H3 H3 H 0 1 N N N -3.245 26.551 33.958 -2.111 -4.117 -0.721 H3 WDS 34 WDS H4 H4 H 0 1 N N N -2.239 24.386 33.433 -4.354 -3.170 -0.537 H4 WDS 35 WDS H5 H5 H 0 1 N N N -9.434 26.840 28.175 2.512 3.578 -2.415 H5 WDS 36 WDS H6 H6 H 0 1 N N N -4.322 24.383 29.653 -2.720 0.785 -0.271 H6 WDS 37 WDS H7 H7 H 0 1 N N N -6.529 23.191 26.564 4.223 4.976 1.935 H7 WDS 38 WDS H8 H8 H 0 1 N N N -6.114 20.781 33.203 -4.403 3.182 2.261 H8 WDS 39 WDS H9 H9 H 0 1 N N N -4.910 20.606 34.524 -5.020 1.652 2.971 H9 WDS 40 WDS H10 H10 H 0 1 N N N -4.917 19.439 31.802 -7.071 2.637 2.175 H10 WDS 41 WDS H11 H11 H 0 1 N N N -4.006 18.939 33.268 -6.266 3.366 0.748 H11 WDS 42 WDS H12 H12 H 0 1 N N N -4.157 22.701 34.067 -3.795 2.112 0.196 H12 WDS 43 WDS H13 H13 H 0 1 N N N -5.281 22.829 32.672 -3.406 0.828 1.380 H13 WDS 44 WDS H14 H14 H 0 1 N N N -2.885 20.266 31.107 -7.188 0.530 1.187 H14 WDS 45 WDS H15 H15 H 0 1 N N N -2.227 20.307 32.778 -7.038 1.445 -0.339 H15 WDS 46 WDS H16 H16 H 0 1 N N N -5.813 35.419 32.814 7.229 -3.133 1.361 H16 WDS 47 WDS H17 H17 H 0 1 N N N -7.381 34.694 33.305 7.001 -4.098 2.839 H17 WDS 48 WDS H18 H18 H 0 1 N N N -5.840 34.003 33.918 6.643 -4.810 1.247 H18 WDS 49 WDS H19 H19 H 0 1 N N N -5.618 27.322 27.653 0.923 2.161 0.577 H19 WDS 50 WDS H20 H20 H 0 1 N N N -6.934 28.141 26.746 0.846 2.308 -1.195 H20 WDS 51 WDS H21 H21 H 0 1 N N N -5.215 33.357 31.620 4.557 -4.160 2.421 H21 WDS 52 WDS H22 H22 H 0 1 N N N -6.756 34.048 31.007 5.144 -2.483 2.535 H22 WDS 53 WDS H23 H23 H 0 1 N N N -7.530 32.195 32.985 5.244 -2.351 0.061 H23 WDS 54 WDS H24 H24 H 0 1 N N N -7.644 32.005 31.203 4.658 -4.027 -0.053 H24 WDS 55 WDS H25 H25 H 0 1 N N N -5.658 30.849 33.148 2.573 -3.378 1.121 H25 WDS 56 WDS H26 H26 H 0 1 N N N -5.039 31.326 31.530 3.159 -1.701 1.234 H26 WDS 57 WDS H27 H27 H 0 1 N N N -6.845 30.073 30.482 3.260 -1.568 -1.240 H27 WDS 58 WDS H28 H28 H 0 1 N N N -7.434 29.580 32.106 2.673 -3.245 -1.353 H28 WDS 59 # 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 WDS C30 N25 SING Y N 1 WDS C30 C31 DOUB Y N 2 WDS N25 C20 DOUB Y N 3 WDS C31 C29 SING Y N 4 WDS C20 C16 SING N N 5 WDS C20 C24 SING Y N 6 WDS C29 C24 DOUB Y N 7 WDS C16 S13 SING N N 8 WDS S13 C10 SING N N 9 WDS N5 C10 DOUB N N 10 WDS N5 C2 SING N N 11 WDS C10 N7 SING N N 12 WDS O18 C14 DOUB N N 13 WDS C6 C2 DOUB Y N 14 WDS C6 C11 SING Y N 15 WDS C2 C1 SING Y N 16 WDS C14 C11 SING N N 17 WDS C14 N17 SING N N 18 WDS N7 C12 SING N N 19 WDS N7 C3 SING N N 20 WDS C12 C15 SING N N 21 WDS C11 C9 DOUB Y N 22 WDS C23 C19 SING N N 23 WDS C23 C28 SING N N 24 WDS C19 C15 SING N N 25 WDS C1 C3 SING N N 26 WDS C1 C4 DOUB Y N 27 WDS C22 N17 SING N N 28 WDS C22 C27 SING N N 29 WDS N17 C21 SING N N 30 WDS C3 O8 DOUB N N 31 WDS C27 C26 SING N N 32 WDS C9 C4 SING Y N 33 WDS C21 C26 SING N N 34 WDS C29 H1 SING N N 35 WDS C31 H2 SING N N 36 WDS C4 H3 SING N N 37 WDS C9 H4 SING N N 38 WDS C24 H5 SING N N 39 WDS C6 H6 SING N N 40 WDS C30 H7 SING N N 41 WDS C26 H8 SING N N 42 WDS C26 H9 SING N N 43 WDS C27 H10 SING N N 44 WDS C27 H11 SING N N 45 WDS C21 H12 SING N N 46 WDS C21 H13 SING N N 47 WDS C22 H14 SING N N 48 WDS C22 H15 SING N N 49 WDS C28 H16 SING N N 50 WDS C28 H17 SING N N 51 WDS C28 H18 SING N N 52 WDS C16 H19 SING N N 53 WDS C16 H20 SING N N 54 WDS C23 H21 SING N N 55 WDS C23 H22 SING N N 56 WDS C19 H23 SING N N 57 WDS C19 H24 SING N N 58 WDS C15 H25 SING N N 59 WDS C15 H26 SING N N 60 WDS C12 H27 SING N N 61 WDS C12 H28 SING N N 62 # 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 WDS SMILES ACDLabs 12.01 "O=C(c2cc3N=C(SCc1ncccc1)N(C(=O)c3cc2)CCCCC)N4CCCC4" WDS InChI InChI 1.03 "InChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3" WDS InChIKey InChI 1.03 DSTQURGOCGYFAN-UHFFFAOYSA-N WDS SMILES_CANONICAL CACTVS 3.385 "CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4" WDS SMILES CACTVS 3.385 "CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4" WDS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4" WDS SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCN1C(=O)c2ccc(cc2N=C1SCc3ccccn3)C(=O)N4CCCC4" # 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 WDS "SYSTEMATIC NAME" ACDLabs 12.01 "3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one" WDS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-pentyl-2-(pyridin-2-ylmethylsulfanyl)-7-pyrrolidin-1-ylcarbonyl-quinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WDS "Create component" 2014-09-18 PDBJ WDS "Initial release" 2015-04-15 RCSB #