data_BQX # _chem_comp.id BQX _chem_comp.name "1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 N10 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-17 _chem_comp.pdbx_modified_date 2019-12-13 _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 526.636 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQX _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 6NDL _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 BQX C10 C1 C 0 1 N N N 48.289 17.121 22.159 -6.149 0.183 -0.416 C10 BQX 1 BQX C13 C2 C 0 1 N N N 49.172 16.644 18.303 -2.845 2.052 0.229 C13 BQX 2 BQX C15 C3 C 0 1 N N N 51.118 17.898 17.163 -0.691 3.109 -0.193 C15 BQX 3 BQX C22 C4 C 0 1 N N N 54.804 20.043 18.057 3.024 2.030 0.077 C22 BQX 4 BQX C24 C5 C 0 1 N N N 55.388 22.089 19.520 4.626 0.180 0.580 C24 BQX 5 BQX C28 C6 C 0 1 Y N N 52.256 23.846 22.206 7.527 -3.058 0.066 C28 BQX 6 BQX C01 C7 C 0 1 N N N 48.677 14.203 25.107 -8.218 -2.783 -1.479 C01 BQX 7 BQX C03 C8 C 0 1 N N R 46.395 14.528 24.601 -9.103 -2.022 0.492 C03 BQX 8 BQX C04 C9 C 0 1 N N S 47.368 14.877 23.251 -8.447 -0.858 -0.260 C04 BQX 9 BQX C06 C10 C 0 1 N N N 45.764 15.759 24.957 -8.436 -2.290 1.856 C06 BQX 10 BQX C08 C11 C 0 1 N N S 47.032 16.481 22.957 -7.279 -0.233 0.528 C08 BQX 11 BQX C11 C12 C 0 1 N N N 48.553 16.368 20.848 -5.062 0.909 0.379 C11 BQX 12 BQX C12 C13 C 0 1 N N N 49.199 17.329 19.755 -3.932 1.326 -0.565 C12 BQX 13 BQX C23 C14 C 0 1 N N N 54.264 21.389 18.593 3.985 1.459 1.122 C23 BQX 14 BQX C25 C15 C 0 1 N N N 55.043 23.508 19.852 5.587 -0.391 1.625 C25 BQX 15 BQX C27 C16 C 0 1 Y N N 52.879 24.107 20.972 7.313 -1.690 0.307 C27 BQX 16 BQX C30 C17 C 0 1 Y N N 54.199 22.859 22.149 5.773 -2.890 1.330 C30 BQX 17 BQX C32 C18 C 0 1 Y N N 50.982 25.395 20.317 9.155 -1.195 -0.976 C32 BQX 18 BQX C34 C19 C 0 1 Y N N 50.902 24.440 22.442 8.618 -3.427 -0.739 C34 BQX 19 BQX N02 N1 N 0 1 N N N 47.231 14.132 25.605 -8.887 -3.181 -0.388 N02 BQX 20 BQX N05 N2 N 0 1 N N N 48.611 14.696 23.564 -7.927 -1.475 -1.490 N05 BQX 21 BQX N14 N3 N 0 1 N N N 49.676 17.512 17.286 -1.763 2.451 -0.675 N14 BQX 22 BQX N16 N4 N 0 1 N N N 51.540 18.787 16.064 0.304 3.476 -1.025 N16 BQX 23 BQX N21 N5 N 0 1 N N N 53.688 19.200 17.691 2.410 3.254 0.596 N21 BQX 24 BQX N26 N6 N 0 1 Y N N 54.058 23.486 20.985 6.201 -1.616 1.107 N26 BQX 25 BQX N29 N7 N 0 1 Y N N 53.098 23.082 22.904 6.555 -3.735 0.723 N29 BQX 26 BQX N31 N8 N 0 1 Y N N 52.247 24.857 20.060 8.145 -0.802 -0.230 N31 BQX 27 BQX N33 N9 N 0 1 Y N N 50.340 25.174 21.512 9.395 -2.468 -1.232 N33 BQX 28 BQX N35 N10 N 0 1 N N N 50.217 24.213 23.677 8.879 -4.759 -1.010 N35 BQX 29 BQX O09 O1 O 0 1 N N N 49.657 13.954 25.734 -7.900 -3.541 -2.375 O09 BQX 30 BQX O17 O2 O 0 1 N N N 51.925 17.513 17.882 -0.621 3.373 0.992 O17 BQX 31 BQX O19 O3 O 0 1 N N N 53.995 18.016 15.402 2.493 4.495 -1.536 O19 BQX 32 BQX O20 O4 O 0 1 N N N 53.564 20.323 15.342 1.116 5.344 0.370 O20 BQX 33 BQX S07 S1 S 0 1 N N N 46.797 17.053 24.334 -6.742 -1.614 1.618 S07 BQX 34 BQX S18 S2 S 0 1 N N N 53.229 19.095 16.083 1.622 4.286 -0.433 S18 BQX 35 BQX H1 H1 H 0 1 N N N 48.071 18.175 21.930 -5.724 -0.704 -0.887 H1 BQX 36 BQX H2 H2 H 0 1 N N N 49.185 17.062 22.794 -6.544 0.848 -1.184 H2 BQX 37 BQX H3 H3 H 0 1 N N N 49.789 15.734 18.329 -3.270 2.938 0.700 H3 BQX 38 BQX H4 H4 H 0 1 N N N 48.134 16.376 18.057 -2.450 1.387 0.997 H4 BQX 39 BQX H5 H5 H 0 1 N N N 55.435 20.224 17.174 3.574 2.258 -0.836 H5 BQX 40 BQX H6 H6 H 0 1 N N N 55.400 19.548 18.838 2.247 1.297 -0.140 H6 BQX 41 BQX H7 H7 H 0 1 N N N 55.481 21.519 20.456 3.849 -0.553 0.363 H7 BQX 42 BQX H8 H8 H 0 1 N N N 56.349 22.074 18.984 5.176 0.408 -0.333 H8 BQX 43 BQX H9 H9 H 0 1 N N N 45.666 13.756 24.314 -10.170 -1.841 0.623 H9 BQX 44 BQX H11 H11 H 0 1 N N N 47.015 14.276 22.400 -9.187 -0.095 -0.504 H11 BQX 45 BQX H13 H13 H 0 1 N N N 44.764 15.819 24.502 -8.957 -1.757 2.652 H13 BQX 46 BQX H14 H14 H 0 1 N N N 45.675 15.838 26.051 -8.400 -3.359 2.065 H14 BQX 47 BQX H15 H15 H 0 1 N N N 46.126 16.552 22.338 -7.621 0.617 1.117 H15 BQX 48 BQX H16 H16 H 0 1 N N N 49.242 15.534 21.045 -5.487 1.796 0.850 H16 BQX 49 BQX H17 H17 H 0 1 N N N 47.601 15.974 20.462 -4.667 0.244 1.147 H17 BQX 50 BQX H18 H18 H 0 1 N N N 50.242 17.542 20.034 -4.327 1.991 -1.333 H18 BQX 51 BQX H19 H19 H 0 1 N N N 48.629 18.269 19.720 -3.507 0.439 -1.036 H19 BQX 52 BQX H20 H20 H 0 1 N N N 54.022 22.050 17.748 4.762 2.191 1.340 H20 BQX 53 BQX H21 H21 H 0 1 N N N 53.357 21.209 19.189 3.435 1.231 2.035 H21 BQX 54 BQX H22 H22 H 0 1 N N N 55.949 24.053 20.154 6.364 0.341 1.843 H22 BQX 55 BQX H23 H23 H 0 1 N N N 54.595 23.999 18.976 5.037 -0.619 2.538 H23 BQX 56 BQX H24 H24 H 0 1 N N N 55.053 22.268 22.444 4.914 -3.160 1.927 H24 BQX 57 BQX H25 H25 H 0 1 N N N 50.500 25.997 19.561 9.811 -0.448 -1.397 H25 BQX 58 BQX H26 H26 H 0 1 N N N 46.945 13.842 26.518 -9.181 -4.088 -0.208 H26 BQX 59 BQX H27 H27 H 0 1 N N N 49.395 14.836 22.959 -7.449 -1.011 -2.194 H27 BQX 60 BQX H28 H28 H 0 1 N N N 49.030 17.883 16.619 -1.819 2.240 -1.620 H28 BQX 61 BQX H29 H29 H 0 1 N N N 50.913 19.167 15.384 0.249 3.266 -1.970 H29 BQX 62 BQX H30 H30 H 0 1 N N N 53.913 18.273 17.991 2.464 3.461 1.542 H30 BQX 63 BQX H31 H31 H 0 1 N N N 49.334 24.682 23.660 8.304 -5.450 -0.644 H31 BQX 64 BQX H32 H32 H 0 1 N N N 50.070 23.232 23.801 9.635 -5.002 -1.567 H32 BQX 65 # # 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 BQX C10 C08 SING N N 1 BQX C10 C11 SING N N 2 BQX C13 C12 SING N N 3 BQX C13 N14 SING N N 4 BQX C15 N14 SING N N 5 BQX C15 N16 SING N N 6 BQX C15 O17 DOUB N N 7 BQX C22 C23 SING N N 8 BQX C22 N21 SING N N 9 BQX C24 C23 SING N N 10 BQX C24 C25 SING N N 11 BQX C28 C27 DOUB Y N 12 BQX C28 C34 SING Y N 13 BQX C28 N29 SING Y N 14 BQX C01 N02 SING N N 15 BQX C01 N05 SING N N 16 BQX C01 O09 DOUB N N 17 BQX C03 C06 SING N N 18 BQX C03 N02 SING N N 19 BQX C04 C08 SING N N 20 BQX C04 N05 SING N N 21 BQX C06 S07 SING N N 22 BQX C08 S07 SING N N 23 BQX C11 C12 SING N N 24 BQX C25 N26 SING N N 25 BQX C27 N26 SING Y N 26 BQX C27 N31 SING Y N 27 BQX C30 N26 SING Y N 28 BQX C30 N29 DOUB Y N 29 BQX C32 N31 DOUB Y N 30 BQX C32 N33 SING Y N 31 BQX C34 N33 DOUB Y N 32 BQX C34 N35 SING N N 33 BQX N16 S18 SING N N 34 BQX N21 S18 SING N N 35 BQX O19 S18 DOUB N N 36 BQX O20 S18 DOUB N N 37 BQX C10 H1 SING N N 38 BQX C10 H2 SING N N 39 BQX C13 H3 SING N N 40 BQX C13 H4 SING N N 41 BQX C22 H5 SING N N 42 BQX C22 H6 SING N N 43 BQX C24 H7 SING N N 44 BQX C24 H8 SING N N 45 BQX C03 H9 SING N N 46 BQX C04 H11 SING N N 47 BQX C06 H13 SING N N 48 BQX C06 H14 SING N N 49 BQX C08 H15 SING N N 50 BQX C11 H16 SING N N 51 BQX C11 H17 SING N N 52 BQX C12 H18 SING N N 53 BQX C12 H19 SING N N 54 BQX C23 H20 SING N N 55 BQX C23 H21 SING N N 56 BQX C25 H22 SING N N 57 BQX C25 H23 SING N N 58 BQX C30 H24 SING N N 59 BQX C32 H25 SING N N 60 BQX N02 H26 SING N N 61 BQX N05 H27 SING N N 62 BQX N14 H28 SING N N 63 BQX N16 H29 SING N N 64 BQX N21 H30 SING N N 65 BQX N35 H31 SING N N 66 BQX N35 H32 SING N N 67 BQX C04 C03 SING N N 68 # # 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 BQX InChI InChI 1.03 "InChI=1S/C19H30N10O4S2/c20-16-15-17(23-10-22-16)29(11-24-15)8-4-3-7-25-35(32,33)28-18(30)21-6-2-1-5-13-14-12(9-34-13)26-19(31)27-14/h10-14,25H,1-9H2,(H2,20,22,23)(H2,21,28,30)(H2,26,27,31)/t12-,13-,14-/m0/s1" BQX InChIKey InChI 1.03 NMZPYNDZFONMFP-IHRRRGAJSA-N BQX SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12" BQX SMILES CACTVS 3.385 "Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)NCCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12" BQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)NCCCC[C@H]3C4C(CS3)NC(=O)N4)N" BQX SMILES "OpenEye OEToolkits" 2.0.7 "c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)NCCCCC3C4C(CS3)NC(=O)N4)N" # _pdbx_chem_comp_identifier.comp_id BQX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[4-(6-aminopurin-9-yl)butylsulfamoyl]-3-[4-[(4~{S})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butyl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQX "Create component" 2018-12-17 RCSB BQX "Modify formula" 2019-04-19 RCSB BQX "Initial release" 2019-12-18 RCSB ##