data_5VJ # _chem_comp.id 5VJ _chem_comp.name "6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-09 _chem_comp.pdbx_modified_date 2016-04-22 _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 231.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5VJ _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 5F6D _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 5VJ OAA O1 O 0 1 N N N -12.729 14.551 -24.501 0.716 -1.907 -1.482 OAA 5VJ 1 5VJ SAP S1 S 0 1 N N N -11.719 14.547 -23.380 0.883 -1.597 -0.105 SAP 5VJ 2 5VJ OAB O2 O 0 1 N N N -12.404 15.150 -22.188 1.754 -2.312 0.760 OAB 5VJ 3 5VJ CAO C1 C 0 1 Y N N -11.353 12.945 -23.012 1.356 0.103 -0.018 CAO 5VJ 4 5VJ CAJ C2 C 0 1 Y N N -12.375 12.054 -22.635 2.684 0.463 0.003 CAJ 5VJ 5 5VJ CAF C3 C 0 1 Y N N -12.073 10.729 -22.327 3.032 1.802 0.064 CAF 5VJ 6 5VJ CAE C4 C 0 1 Y N N -10.753 10.283 -22.395 2.046 2.773 0.102 CAE 5VJ 7 5VJ CAI C5 C 0 1 Y N N -9.741 11.156 -22.768 0.714 2.417 0.085 CAI 5VJ 8 5VJ CAN C6 C 0 1 Y N N -10.048 12.502 -23.076 0.354 1.069 0.028 CAN 5VJ 9 5VJ CAM C7 C 0 1 Y N N -8.967 13.512 -23.494 -1.080 0.693 0.037 CAM 5VJ 10 5VJ CAH C8 C 0 1 Y N N -7.670 13.013 -23.540 -2.025 1.698 -0.196 CAH 5VJ 11 5VJ CAD C9 C 0 1 Y N N -6.597 13.878 -23.917 -3.370 1.401 -0.212 CAD 5VJ 12 5VJ CAC C10 C 0 1 Y N N -6.859 15.288 -24.248 -3.800 0.105 0.011 CAC 5VJ 13 5VJ CAG C11 C 0 1 Y N N -8.190 15.800 -24.204 -2.882 -0.893 0.265 CAG 5VJ 14 5VJ CAL C12 C 0 1 Y N N -9.237 14.971 -23.843 -1.522 -0.606 0.291 CAL 5VJ 15 5VJ NAK N1 N 0 1 N N N -10.586 15.491 -23.793 -0.631 -1.645 0.586 NAK 5VJ 16 5VJ H1 H1 H 0 1 N N N -13.397 12.399 -22.584 3.451 -0.296 -0.028 H1 5VJ 17 5VJ H2 H2 H 0 1 N N N -12.860 10.048 -22.036 4.073 2.089 0.082 H2 5VJ 18 5VJ H3 H3 H 0 1 N N N -10.518 9.256 -22.157 2.322 3.816 0.146 H3 5VJ 19 5VJ H4 H4 H 0 1 N N N -8.720 10.808 -22.823 -0.050 3.180 0.116 H4 5VJ 20 5VJ H5 H5 H 0 1 N N N -7.475 11.980 -23.293 -1.697 2.714 -0.364 H5 5VJ 21 5VJ H6 H6 H 0 1 N N N -5.588 13.495 -23.959 -4.091 2.183 -0.400 H6 5VJ 22 5VJ H7 H7 H 0 1 N N N -6.041 15.937 -24.525 -4.855 -0.125 -0.014 H7 5VJ 23 5VJ H8 H8 H 0 1 N N N -8.380 16.834 -24.452 -3.222 -1.903 0.446 H8 5VJ 24 5VJ H9 H9 H 0 1 N N N -10.585 16.252 -23.144 -0.889 -2.372 1.175 H9 5VJ 25 # 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 5VJ OAA SAP DOUB N N 1 5VJ CAC CAG DOUB Y N 2 5VJ CAC CAD SING Y N 3 5VJ CAG CAL SING Y N 4 5VJ CAD CAH DOUB Y N 5 5VJ CAL NAK SING N N 6 5VJ CAL CAM DOUB Y N 7 5VJ NAK SAP SING N N 8 5VJ CAH CAM SING Y N 9 5VJ CAM CAN SING N N 10 5VJ SAP CAO SING N N 11 5VJ SAP OAB DOUB N N 12 5VJ CAN CAO DOUB Y N 13 5VJ CAN CAI SING Y N 14 5VJ CAO CAJ SING Y N 15 5VJ CAI CAE DOUB Y N 16 5VJ CAJ CAF DOUB Y N 17 5VJ CAE CAF SING Y N 18 5VJ CAJ H1 SING N N 19 5VJ CAF H2 SING N N 20 5VJ CAE H3 SING N N 21 5VJ CAI H4 SING N N 22 5VJ CAH H5 SING N N 23 5VJ CAD H6 SING N N 24 5VJ CAC H7 SING N N 25 5VJ CAG H8 SING N N 26 5VJ NAK H9 SING N N 27 # 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 5VJ InChI InChI 1.03 "InChI=1S/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H" 5VJ InChIKey InChI 1.03 HXNJMXAYTVQMJT-UHFFFAOYSA-N 5VJ SMILES_CANONICAL CACTVS 3.385 "O=[S]1(=O)Nc2ccccc2c3ccccc13" 5VJ SMILES CACTVS 3.385 "O=[S]1(=O)Nc2ccccc2c3ccccc13" 5VJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)-c3ccccc3S(=O)(=O)N2" 5VJ SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)-c3ccccc3S(=O)(=O)N2" # 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 5VJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6~{H}-benzo[c][1,2]benzothiazine 5,5-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 5VJ "Create component" 2015-12-09 RCSB 5VJ "Initial release" 2016-04-27 RCSB #