data_B4D # _chem_comp.id B4D _chem_comp.name "(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 Cl N3 O4 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-06 _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 383.895 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B4D _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 3IJO _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 B4D C01 C01 C 0 1 N N N 0.605 46.812 -22.061 -6.554 2.801 1.250 C01 B4D 1 B4D C02 C02 C 0 1 N N N -0.209 47.848 -22.166 -5.265 2.745 1.022 C02 B4D 2 B4D C03 C03 C 0 1 N N N -0.003 48.959 -23.200 -4.522 1.447 1.208 C03 B4D 3 B4D S04 S04 S 0 1 N N N -1.394 50.136 -23.113 -3.888 0.878 -0.393 S04 B4D 4 B4D C05 C05 C 0 1 N N N -2.041 50.191 -21.410 -3.040 -0.669 0.030 C05 B4D 5 B4D C06 C06 C 0 1 N N S -3.310 51.061 -21.368 -2.439 -1.284 -1.235 C06 B4D 6 B4D N07 N07 N 0 1 N N N -3.865 51.517 -20.064 -1.387 -0.412 -1.752 N07 B4D 7 B4D C08 C08 C 0 1 Y N N -5.207 52.176 -20.000 -0.164 -0.227 -1.113 C08 B4D 8 B4D C09 C09 C 0 1 Y N N -5.868 52.294 -18.734 0.574 0.921 -1.394 C09 B4D 9 B4D C10 C10 C 0 1 Y N N -7.080 53.015 -18.634 1.799 1.125 -0.790 C10 B4D 10 B4D CL11 CL11 CL 0 0 N N N -7.971 53.054 -17.086 2.710 2.560 -1.145 CL11 B4D 11 B4D C12 C12 C 0 1 Y N N -7.596 53.686 -19.766 2.302 0.192 0.099 C12 B4D 12 B4D S13 S13 S 0 1 N N N -8.930 54.450 -19.669 3.869 0.453 0.861 S13 B4D 13 B4D N14 N14 N 0 1 N N N -10.040 53.509 -19.806 5.010 0.419 -0.339 N14 B4D 14 B4D O15 O15 O 0 1 N N N -8.999 55.408 -20.694 3.854 1.782 1.363 O15 B4D 15 B4D O16 O16 O 0 1 N N N -9.012 55.093 -18.418 4.112 -0.684 1.678 O16 B4D 16 B4D C17 C17 C 0 1 Y N N -6.907 53.622 -21.000 1.572 -0.947 0.387 C17 B4D 17 B4D C18 C18 C 0 1 Y N N -5.686 52.878 -21.101 0.345 -1.150 -0.209 C18 B4D 18 B4D S19 S19 S 0 1 N N N -4.732 52.822 -22.689 -0.602 -2.588 0.194 S19 B4D 19 B4D O20 O20 O 0 1 N N N -5.508 52.106 -23.698 0.216 -3.713 -0.097 O20 B4D 20 B4D O21 O21 O 0 1 N N N -4.466 54.186 -23.154 -1.186 -2.351 1.467 O21 B4D 21 B4D N22 N22 N 0 1 N N N -3.401 52.091 -22.441 -1.849 -2.599 -0.915 N22 B4D 22 B4D H01 H01 H 0 1 N N N 1.456 46.725 -22.720 -7.084 1.917 1.572 H01 B4D 23 B4D H01A H01A H 0 0 N N N 0.419 46.053 -21.316 -7.085 3.732 1.121 H01A B4D 24 B4D H02 H02 H 0 1 N N N -1.053 47.914 -21.496 -4.735 3.629 0.700 H02 B4D 25 B4D H03 H03 H 0 1 N N N 0.938 49.487 -22.988 -3.690 1.600 1.895 H03 B4D 26 B4D H03A H03A H 0 0 N N N 0.042 48.519 -24.207 -5.199 0.697 1.618 H03A B4D 27 B4D H05 H05 H 0 1 N N N -2.285 49.171 -21.078 -2.244 -0.463 0.747 H05 B4D 28 B4D H05A H05A H 0 0 N N N -1.280 50.622 -20.743 -3.753 -1.366 0.469 H05A B4D 29 B4D H06 H06 H 0 1 N N N -4.030 50.264 -21.605 -3.217 -1.403 -1.989 H06 B4D 30 B4D HN07 HN07 H 0 0 N N N -3.933 50.699 -19.493 -1.548 0.062 -2.583 HN07 B4D 31 B4D H09 H09 H 0 1 N N N -5.440 51.832 -17.856 0.188 1.653 -2.088 H09 B4D 32 B4D HN14 HN14 H 0 0 N N N -10.907 54.004 -19.743 5.822 0.941 -0.250 HN14 B4D 33 B4D HN1A HN1A H 0 0 N N N -9.981 53.051 -20.693 4.865 -0.123 -1.130 HN1A B4D 34 B4D H17 H17 H 0 1 N N N -7.301 54.134 -21.866 1.962 -1.678 1.080 H17 B4D 35 B4D HN22 HN22 H 0 0 N N N -2.735 52.798 -22.205 -2.166 -3.420 -1.324 HN22 B4D 36 # 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 B4D C01 C02 DOUB N N 1 B4D C02 C03 SING N N 2 B4D C03 S04 SING N N 3 B4D S04 C05 SING N N 4 B4D C05 C06 SING N N 5 B4D C06 N07 SING N N 6 B4D C06 N22 SING N N 7 B4D N07 C08 SING N N 8 B4D C08 C09 DOUB Y N 9 B4D C08 C18 SING Y N 10 B4D C09 C10 SING Y N 11 B4D C10 CL11 SING N N 12 B4D C10 C12 DOUB Y N 13 B4D C12 S13 SING N N 14 B4D C12 C17 SING Y N 15 B4D S13 N14 SING N N 16 B4D S13 O15 DOUB N N 17 B4D S13 O16 DOUB N N 18 B4D C17 C18 DOUB Y N 19 B4D C18 S19 SING N N 20 B4D S19 O20 DOUB N N 21 B4D S19 O21 DOUB N N 22 B4D S19 N22 SING N N 23 B4D C01 H01 SING N N 24 B4D C01 H01A SING N N 25 B4D C02 H02 SING N N 26 B4D C03 H03 SING N N 27 B4D C03 H03A SING N N 28 B4D C05 H05 SING N N 29 B4D C05 H05A SING N N 30 B4D C06 H06 SING N N 31 B4D N07 HN07 SING N N 32 B4D C09 H09 SING N N 33 B4D N14 HN14 SING N N 34 B4D N14 HN1A SING N N 35 B4D C17 H17 SING N N 36 B4D N22 HN22 SING N N 37 # 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 B4D SMILES ACDLabs 11.02 "O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)CSC/C=C)N" B4D SMILES_CANONICAL CACTVS 3.352 "N[S](=O)(=O)c1cc2c(N[C@H](CSCC=C)N[S]2(=O)=O)cc1Cl" B4D SMILES CACTVS 3.352 "N[S](=O)(=O)c1cc2c(N[CH](CSCC=C)N[S]2(=O)=O)cc1Cl" B4D SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=CCSC[C@H]1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl" B4D SMILES "OpenEye OEToolkits" 1.7.0 "C=CCSCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl" B4D InChI InChI 1.03 "InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m0/s1" B4D InChIKey InChI 1.03 VGLGVJVUHYTIIU-NSHDSACASA-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 B4D "SYSTEMATIC NAME" ACDLabs 11.02 "(3S)-6-chloro-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" B4D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(3S)-6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B4D "Create component" 2009-08-06 RCSB B4D "Modify aromatic_flag" 2011-06-04 RCSB B4D "Modify descriptor" 2011-06-04 RCSB #