data_4V6 # _chem_comp.id 4V6 _chem_comp.name "(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 Cl N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BPAM-321 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-04 _chem_comp.pdbx_modified_date 2020-06-17 _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 260.740 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4V6 _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 5BUU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 4V6 C1 C1 C 0 1 Y N N -27.121 -16.021 4.719 1.564 0.733 -0.038 C1 4V6 1 4V6 C2 C2 C 0 1 Y N N -26.302 -16.984 5.321 0.296 0.191 -0.017 C2 4V6 2 4V6 C3 C3 C 0 1 Y N N -26.104 -18.265 4.735 0.108 -1.183 0.023 C3 4V6 3 4V6 C4 C4 C 0 1 Y N N -26.759 -18.542 3.512 1.235 -2.009 0.067 C4 4V6 4 4V6 C5 C5 C 0 1 Y N N -27.579 -17.572 2.899 2.502 -1.466 0.047 C5 4V6 5 4V6 C6 C6 C 0 1 Y N N -27.757 -16.317 3.507 2.674 -0.095 -0.016 C6 4V6 6 4V6 S1 S1 S 0 1 N N N -25.512 -16.543 6.862 -1.109 1.266 -0.022 S1 4V6 7 4V6 N1 N1 N 0 1 N N N -24.412 -17.849 7.048 -2.410 0.225 -0.158 N1 4V6 8 4V6 C7 C7 C 0 1 N N R -25.052 -19.144 6.789 -2.254 -1.053 0.568 C7 4V6 9 4V6 N2 N2 N 0 1 N N N -25.280 -19.243 5.337 -1.137 -1.797 0.001 N2 4V6 10 4V6 CL1 CL1 CL 0 0 N N N -28.758 -15.121 2.786 4.271 0.585 -0.056 CL1 4V6 11 4V6 C8 C8 C 0 1 N N N -25.011 -20.465 4.568 -1.460 -2.285 -1.346 C8 4V6 12 4V6 C9 C9 C 0 1 N N N -24.333 -20.349 7.438 -1.981 -0.771 2.047 C9 4V6 13 4V6 C10 C10 C 0 1 N N N -23.041 -17.658 6.533 -3.608 0.553 -0.934 C10 4V6 14 4V6 O1 O1 O 0 1 N N N -24.710 -15.321 6.697 -1.184 1.855 1.270 O1 4V6 15 4V6 O2 O2 O 0 1 N N N -26.502 -16.637 7.949 -1.052 2.016 -1.227 O2 4V6 16 4V6 H1 H1 H 0 1 N N N -27.261 -15.057 5.186 1.691 1.804 -0.076 H1 4V6 17 4V6 H2 H2 H 0 1 N N N -26.630 -19.506 3.043 1.113 -3.080 0.117 H2 4V6 18 4V6 H3 H3 H 0 1 N N N -28.070 -17.793 1.963 3.365 -2.115 0.073 H3 4V6 19 4V6 H4 H4 H 0 1 N N N -26.046 -19.102 7.259 -3.168 -1.639 0.473 H4 4V6 20 4V6 H5 H5 H 0 1 N N N -24.361 -21.132 5.154 -0.671 -2.955 -1.688 H5 4V6 21 4V6 H6 H6 H 0 1 N N N -25.960 -20.977 4.349 -2.408 -2.823 -1.320 H6 4V6 22 4V6 H7 H7 H 0 1 N N N -24.510 -20.202 3.625 -1.540 -1.440 -2.029 H7 4V6 23 4V6 H8 H8 H 0 1 N N N -24.216 -20.169 8.517 -2.816 -0.212 2.470 H8 4V6 24 4V6 H9 H9 H 0 1 N N N -24.929 -21.260 7.281 -1.867 -1.713 2.582 H9 4V6 25 4V6 H10 H10 H 0 1 N N N -23.342 -20.476 6.978 -1.067 -0.185 2.142 H10 4V6 26 4V6 H11 H11 H 0 1 N N N -22.951 -16.654 6.092 -3.494 1.543 -1.377 H11 4V6 27 4V6 H12 H12 H 0 1 N N N -22.322 -17.762 7.359 -3.742 -0.185 -1.725 H12 4V6 28 4V6 H13 H13 H 0 1 N N N -22.829 -18.416 5.765 -4.479 0.546 -0.279 H13 4V6 29 # # 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 4V6 CL1 C6 SING N N 1 4V6 C5 C6 DOUB Y N 2 4V6 C5 C4 SING Y N 3 4V6 C6 C1 SING Y N 4 4V6 C4 C3 DOUB Y N 5 4V6 C8 N2 SING N N 6 4V6 C1 C2 DOUB Y N 7 4V6 C3 C2 SING Y N 8 4V6 C3 N2 SING N N 9 4V6 C2 S1 SING N N 10 4V6 N2 C7 SING N N 11 4V6 C10 N1 SING N N 12 4V6 O1 S1 DOUB N N 13 4V6 C7 N1 SING N N 14 4V6 C7 C9 SING N N 15 4V6 S1 N1 SING N N 16 4V6 S1 O2 DOUB N N 17 4V6 C1 H1 SING N N 18 4V6 C4 H2 SING N N 19 4V6 C5 H3 SING N N 20 4V6 C7 H4 SING N N 21 4V6 C8 H5 SING N N 22 4V6 C8 H6 SING N N 23 4V6 C8 H7 SING N N 24 4V6 C9 H8 SING N N 25 4V6 C9 H9 SING N N 26 4V6 C9 H10 SING N N 27 4V6 C10 H11 SING N N 28 4V6 C10 H12 SING N N 29 4V6 C10 H13 SING N N 30 # # 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 4V6 SMILES ACDLabs 12.01 "c2c1S(N(C(C)N(c1ccc2Cl)C)C)(=O)=O" 4V6 InChI InChI 1.03 "InChI=1S/C10H13ClN2O2S/c1-7-12(2)9-5-4-8(11)6-10(9)16(14,15)13(7)3/h4-7H,1-3H3/t7-/m1/s1" 4V6 InChIKey InChI 1.03 KKDTTWULFNGREK-SSDOTTSWSA-N 4V6 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N(C)c2ccc(Cl)cc2[S](=O)(=O)N1C" 4V6 SMILES CACTVS 3.385 "C[CH]1N(C)c2ccc(Cl)cc2[S](=O)(=O)N1C" 4V6 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]1N(c2ccc(cc2S(=O)(=O)N1C)Cl)C" 4V6 SMILES "OpenEye OEToolkits" 1.9.2 "CC1N(c2ccc(cc2S(=O)(=O)N1C)Cl)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 4V6 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide" 4V6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3R)-7-chloranyl-2,3,4-trimethyl-3H-1$l^{6},2,4-benzothiadiazine 1,1-dioxide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4V6 "Create component" 2015-06-04 EBI 4V6 "Initial release" 2016-02-17 RCSB 4V6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4V6 _pdbx_chem_comp_synonyms.name BPAM-321 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##