data_5BS # _chem_comp.id 5BS _chem_comp.name "4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H16 N6 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-03 _chem_comp.pdbx_modified_date 2016-08-24 _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 416.477 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5BS _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 5DH3 _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 5BS C4 C1 C 0 1 Y N N 28.794 18.867 41.704 -2.137 0.648 -0.023 C4 5BS 1 5BS C5 C2 C 0 1 Y N N 27.732 18.335 41.014 -1.967 -0.737 -0.128 C5 5BS 2 5BS C6 C3 C 0 1 Y N N 26.499 18.931 41.121 -0.687 -1.248 -0.217 C6 5BS 3 5BS N1 N1 N 0 1 Y N N 26.392 20.049 41.928 0.341 -0.406 -0.199 N1 5BS 4 5BS N3 N2 N 0 1 Y N N 28.643 19.947 42.477 -1.063 1.428 -0.012 N3 5BS 5 5BS CAA C4 C 0 1 N N N 26.595 17.193 39.237 -2.462 -3.113 -0.276 CAA 5BS 6 5BS NAZ N3 N 0 1 N N N 27.699 17.269 40.218 -2.951 -1.737 -0.159 NAZ 5BS 7 5BS CAU C5 C 0 1 N N N 28.560 16.250 40.256 -4.288 -1.593 -0.093 CAU 5BS 8 5BS OAD O1 O 0 1 N N N 28.350 15.354 39.453 -4.924 -2.630 -0.141 OAD 5BS 9 5BS CAY C6 C 0 1 Y N N 29.604 16.136 41.068 -5.066 -0.410 0.023 CAY 5BS 10 5BS SAQ S1 S 0 1 Y N N 30.275 14.717 41.407 -6.825 -0.454 0.093 SAQ 5BS 11 5BS CAG C7 C 0 1 Y N N 31.432 15.272 42.393 -6.917 1.243 0.219 CAG 5BS 12 5BS CAL C8 C 0 1 Y N N 31.288 16.595 42.456 -5.705 1.792 0.208 CAL 5BS 13 5BS CAW C9 C 0 1 Y N N 30.282 17.080 41.716 -4.642 0.903 0.100 CAW 5BS 14 5BS NBA N4 N 0 1 N N N 30.027 18.391 41.710 -3.315 1.371 0.071 NBA 5BS 15 5BS CAB C10 C 0 1 N N N 31.140 19.351 41.728 -3.156 2.825 0.170 CAB 5BS 16 5BS C2 C11 C 0 1 Y N N 27.447 20.531 42.583 0.150 0.899 -0.099 C2 5BS 17 5BS NAP N5 N 0 1 N N N 27.232 21.604 43.329 1.253 1.741 -0.084 NAP 5BS 18 5BS CAR C12 C 0 1 Y N N 28.175 22.140 44.093 2.543 1.203 -0.060 CAR 5BS 19 5BS CAH C13 C 0 1 Y N N 27.804 23.208 44.888 3.578 1.847 -0.726 CAH 5BS 20 5BS CAJ C14 C 0 1 Y N N 28.721 23.831 45.710 4.851 1.312 -0.701 CAJ 5BS 21 5BS CAT C15 C 0 1 Y N N 30.028 23.392 45.751 5.096 0.137 -0.014 CAT 5BS 22 5BS SBB S2 S 0 1 N N N 31.148 24.204 46.809 6.722 -0.541 0.016 SBB 5BS 23 5BS OAE O2 O 0 1 N N N 32.449 24.501 46.061 6.573 -1.930 0.277 OAE 5BS 24 5BS OAF O3 O 0 1 N N N 30.520 25.517 47.282 7.390 -0.033 -1.131 OAF 5BS 25 5BS NAC N6 N 0 1 N N N 31.467 23.258 48.098 7.497 0.101 1.331 NAC 5BS 26 5BS CAK C16 C 0 1 Y N N 30.408 22.318 44.954 4.068 -0.506 0.650 CAK 5BS 27 5BS CAI C17 C 0 1 Y N N 29.484 21.692 44.122 2.793 0.026 0.633 CAI 5BS 28 5BS H1 H1 H 0 1 N N N 25.642 18.540 40.593 -0.524 -2.313 -0.299 H1 5BS 29 5BS H2 H2 H 0 1 N N N 26.689 16.268 38.649 -1.812 -3.341 0.569 H2 5BS 30 5BS H3 H3 H 0 1 N N N 25.632 17.193 39.768 -3.308 -3.800 -0.280 H3 5BS 31 5BS H4 H4 H 0 1 N N N 26.643 18.062 38.564 -1.902 -3.221 -1.205 H4 5BS 32 5BS H7 H7 H 0 1 N N N 32.179 14.682 42.903 -7.839 1.800 0.296 H7 5BS 33 5BS H8 H8 H 0 1 N N N 31.930 17.225 43.054 -5.556 2.859 0.278 H8 5BS 34 5BS H9 H9 H 0 1 N N N 32.095 18.806 41.731 -2.096 3.076 0.150 H9 5BS 35 5BS H10 H10 H 0 1 N N N 31.086 19.991 40.835 -3.659 3.303 -0.670 H10 5BS 36 5BS H11 H11 H 0 1 N N N 31.071 19.975 42.631 -3.596 3.175 1.104 H11 5BS 37 5BS H12 H12 H 0 1 N N N 26.325 22.026 43.316 1.129 2.703 -0.090 H12 5BS 38 5BS H13 H13 H 0 1 N N N 26.783 23.560 44.866 3.387 2.764 -1.263 H13 5BS 39 5BS H14 H14 H 0 1 N N N 28.414 24.665 46.323 5.656 1.812 -1.219 H14 5BS 40 5BS H15 H15 H 0 1 N N N 32.110 23.726 48.704 7.034 0.729 1.908 H15 5BS 41 5BS H16 H16 H 0 1 N N N 30.618 23.072 48.593 8.413 -0.150 1.524 H16 5BS 42 5BS H17 H17 H 0 1 N N N 31.429 21.966 44.981 4.262 -1.424 1.185 H17 5BS 43 5BS H18 H18 H 0 1 N N N 29.787 20.861 43.502 1.992 -0.475 1.156 H18 5BS 44 # 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 5BS C4 C5 DOUB Y N 1 5BS C4 N3 SING Y N 2 5BS C4 NBA SING N N 3 5BS C5 C6 SING Y N 4 5BS C5 NAZ SING N N 5 5BS C6 N1 DOUB Y N 6 5BS N1 C2 SING Y N 7 5BS N3 C2 DOUB Y N 8 5BS CAA NAZ SING N N 9 5BS NAZ CAU SING N N 10 5BS CAU OAD DOUB N N 11 5BS CAU CAY SING N N 12 5BS CAY SAQ SING Y N 13 5BS CAY CAW DOUB Y N 14 5BS SAQ CAG SING Y N 15 5BS CAG CAL DOUB Y N 16 5BS CAL CAW SING Y N 17 5BS CAW NBA SING N N 18 5BS NBA CAB SING N N 19 5BS C2 NAP SING N N 20 5BS NAP CAR SING N N 21 5BS CAR CAH DOUB Y N 22 5BS CAR CAI SING Y N 23 5BS CAH CAJ SING Y N 24 5BS CAJ CAT DOUB Y N 25 5BS CAT SBB SING N N 26 5BS CAT CAK SING Y N 27 5BS SBB OAE DOUB N N 28 5BS SBB OAF DOUB N N 29 5BS SBB NAC SING N N 30 5BS CAK CAI DOUB Y N 31 5BS C6 H1 SING N N 32 5BS CAA H2 SING N N 33 5BS CAA H3 SING N N 34 5BS CAA H4 SING N N 35 5BS CAG H7 SING N N 36 5BS CAL H8 SING N N 37 5BS CAB H9 SING N N 38 5BS CAB H10 SING N N 39 5BS CAB H11 SING N N 40 5BS NAP H12 SING N N 41 5BS CAH H13 SING N N 42 5BS CAJ H14 SING N N 43 5BS NAC H15 SING N N 44 5BS NAC H16 SING N N 45 5BS CAK H17 SING N N 46 5BS CAI H18 SING N N 47 # 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 5BS SMILES ACDLabs 12.01 "c14c(cnc(n1)Nc2ccc(S(=O)(=O)N)cc2)N(C)C(=O)c3sccc3N4C" 5BS InChI InChI 1.03 "InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)" 5BS InChIKey InChI 1.03 YRDHKIFCGOZTGD-UHFFFAOYSA-N 5BS SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13" 5BS SMILES CACTVS 3.385 "CN1C(=O)c2sccc2N(C)c3nc(Nc4ccc(cc4)[S](N)(=O)=O)ncc13" 5BS SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C" 5BS SMILES "OpenEye OEToolkits" 1.9.2 "CN1c2ccsc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4)S(=O)(=O)N)C" # 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 5BS "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5BS "Create component" 2015-09-03 RCSB 5BS "Initial release" 2016-08-31 RCSB #