data_BHB # _chem_comp.id BHB _chem_comp.name "2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-QUINAZOLIN-4-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-08-15 _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 293.388 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Q65 _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 BHB N4 N4 N 0 1 N N N 19.261 17.906 18.100 -3.776 -0.060 -3.032 N4 BHB 1 BHB C6 C6 C 0 1 Y N N 18.225 17.602 19.176 -2.462 0.061 -2.567 C6 BHB 2 BHB C1 C1 C 0 1 Y N N 16.912 17.202 18.791 -2.226 0.479 -1.258 C1 BHB 3 BHB C2 C2 C 0 1 Y N N 15.923 16.912 19.776 -0.953 0.605 -0.781 C2 BHB 4 BHB C3 C3 C 0 1 Y N N 16.258 17.029 21.163 0.133 0.319 -1.611 C3 BHB 5 BHB N3 N3 N 0 1 Y N N 15.345 16.767 22.152 1.410 0.427 -1.168 N3 BHB 6 BHB C8 C8 C 0 1 Y N N 15.607 16.861 23.416 2.428 0.154 -1.943 C8 BHB 7 BHB N2 N2 N 0 1 N N N 14.707 16.606 24.319 3.695 0.291 -1.430 N2 BHB 8 BHB N1 N1 N 0 1 Y N N 16.811 17.223 23.867 2.291 -0.259 -3.236 N1 BHB 9 BHB C7 C7 C 0 1 Y N N 17.830 17.518 23.053 1.063 -0.408 -3.784 C7 BHB 10 BHB O1 O1 O 0 1 N N N 18.931 17.849 23.476 0.926 -0.777 -4.936 O1 BHB 11 BHB C41 C41 C 0 1 Y N N 17.588 17.431 21.543 -0.099 -0.109 -2.937 C41 BHB 12 BHB C5 C5 C 0 1 Y N N 18.571 17.718 20.553 -1.405 -0.233 -3.410 C5 BHB 13 BHB C9 C9 C 0 1 N N N 14.524 16.478 19.328 -0.721 1.058 0.637 C9 BHB 14 BHB S1 S1 S 0 1 N N N 13.412 17.912 19.425 -0.663 -0.386 1.732 S1 BHB 15 BHB C16 C16 C 0 1 N N N 12.682 17.694 17.776 -0.381 0.435 3.324 C16 BHB 16 BHB C17 C17 C 0 1 N N N 13.685 18.038 16.664 -0.295 -0.615 4.432 C17 BHB 17 BHB N18 N18 N 0 1 N N N 13.125 17.738 15.325 -0.066 0.050 5.722 N18 BHB 18 BHB C20 C20 C 0 1 N N N 14.211 17.656 14.327 0.005 -1.009 6.737 C20 BHB 19 BHB C19 C19 C 0 1 N N N 12.132 18.753 14.906 1.268 0.659 5.651 C19 BHB 20 BHB HN41 1HN4 H 0 0 N N N 18.878 18.609 17.468 -3.944 -0.350 -3.943 HN41 BHB 21 BHB HN42 2HN4 H 0 0 N N N 20.201 18.192 18.376 -4.520 0.146 -2.445 HN42 BHB 22 BHB H1 H1 H 0 1 N N N 16.659 17.116 17.721 -3.062 0.705 -0.613 H1 BHB 23 BHB HN21 1HN2 H 0 0 N N N 14.344 15.669 24.143 3.818 0.583 -0.514 HN21 BHB 24 BHB HN22 2HN2 H 0 0 N N N 14.914 16.680 25.315 4.466 0.094 -1.985 HN22 BHB 25 BHB HN1 HN1 H 0 1 N N N 16.958 17.276 24.875 3.081 -0.448 -3.767 HN1 BHB 26 BHB H5 H5 H 0 1 N N N 19.588 18.026 20.849 -1.589 -0.557 -4.424 H5 BHB 27 BHB H91 1H9 H 0 1 N N N 14.143 15.603 19.905 -1.533 1.716 0.946 H91 BHB 28 BHB H92 2H9 H 0 1 N N N 14.526 16.007 18.317 0.224 1.597 0.696 H92 BHB 29 BHB H161 1H16 H 0 0 N N N 11.738 18.278 17.668 -1.206 1.116 3.532 H161 BHB 30 BHB H162 2H16 H 0 0 N N N 12.267 16.667 17.647 0.551 0.997 3.282 H162 BHB 31 BHB H171 1H17 H 0 0 N N N 14.664 17.528 16.823 0.529 -1.296 4.224 H171 BHB 32 BHB H172 2H17 H 0 0 N N N 14.030 19.096 16.736 -1.228 -1.177 4.474 H172 BHB 33 BHB H201 1H20 H 0 0 N N N 14.997 16.923 14.625 0.175 -0.562 7.717 H201 BHB 34 BHB H202 2H20 H 0 0 N N N 13.790 17.430 13.320 -0.931 -1.565 6.748 H202 BHB 35 BHB H203 3H20 H 0 0 N N N 14.841 18.576 14.319 0.826 -1.685 6.498 H203 BHB 36 BHB H191 1H19 H 0 0 N N N 12.561 19.782 14.946 1.265 1.456 4.907 H191 BHB 37 BHB H192 2H19 H 0 0 N N N 11.711 18.527 13.899 1.530 1.072 6.625 H192 BHB 38 BHB H193 3H19 H 0 0 N N N 11.325 18.871 15.667 1.999 -0.098 5.370 H193 BHB 39 # 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 BHB N4 C6 SING N N 1 BHB N4 HN41 SING N N 2 BHB N4 HN42 SING N N 3 BHB C6 C1 DOUB Y N 4 BHB C6 C5 SING Y N 5 BHB C1 C2 SING Y N 6 BHB C1 H1 SING N N 7 BHB C2 C3 DOUB Y N 8 BHB C2 C9 SING N N 9 BHB C3 N3 SING Y N 10 BHB C3 C41 SING Y N 11 BHB N3 C8 DOUB Y N 12 BHB C8 N2 SING N N 13 BHB C8 N1 SING Y N 14 BHB N2 HN21 SING N N 15 BHB N2 HN22 SING N N 16 BHB N1 C7 SING Y N 17 BHB N1 HN1 SING N N 18 BHB C7 O1 DOUB N N 19 BHB C7 C41 SING Y N 20 BHB C41 C5 DOUB Y N 21 BHB C5 H5 SING N N 22 BHB C9 S1 SING N N 23 BHB C9 H91 SING N N 24 BHB C9 H92 SING N N 25 BHB S1 C16 SING N N 26 BHB C16 C17 SING N N 27 BHB C16 H161 SING N N 28 BHB C16 H162 SING N N 29 BHB C17 N18 SING N N 30 BHB C17 H171 SING N N 31 BHB C17 H172 SING N N 32 BHB N18 C20 SING N N 33 BHB N18 C19 SING N N 34 BHB C20 H201 SING N N 35 BHB C20 H202 SING N N 36 BHB C20 H203 SING N N 37 BHB C19 H191 SING N N 38 BHB C19 H192 SING N N 39 BHB C19 H193 SING N N 40 # 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 BHB SMILES ACDLabs 10.04 "O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCN(C)C" BHB SMILES_CANONICAL CACTVS 3.341 "CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N" BHB SMILES CACTVS 3.341 "CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N" BHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)CCSCc1cc(cc2c1N=C(NC2=O)N)N" BHB SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)CCSCc1cc(cc2c1N=C(NC2=O)N)N" BHB InChI InChI 1.03 "InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)" BHB InChIKey InChI 1.03 FDIXHXDLCOSDFY-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 BHB "SYSTEMATIC NAME" ACDLabs 10.04 "2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)quinazolin-4(3H)-one" BHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,6-diamino-8-(2-dimethylaminoethylsulfanylmethyl)-3H-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 BHB "Create component" 2003-08-15 RCSB BHB "Modify descriptor" 2011-06-04 RCSB #