data_JQ7 # _chem_comp.id JQ7 _chem_comp.name "2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _chem_comp.pdbx_modified_date 2018-10-05 _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 256.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JQ7 _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 5QGA _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 JQ7 C10 C1 C 0 1 Y N N -26.352 20.622 10.934 -2.639 1.342 -0.465 C10 JQ7 1 JQ7 C13 C2 C 0 1 Y N N -25.934 18.572 12.601 -2.299 -1.383 -0.662 C13 JQ7 2 JQ7 N01 N1 N 0 1 N N N -19.313 19.482 11.807 4.189 0.555 -1.238 N01 JQ7 3 JQ7 C02 C3 C 0 1 N N N -20.252 18.502 11.605 2.926 0.487 -0.773 C02 JQ7 4 JQ7 O03 O1 O 0 1 N N N -20.333 17.577 12.389 2.015 0.958 -1.419 O03 JQ7 5 JQ7 C04 C4 C 0 1 N N N -21.162 18.562 10.338 2.646 -0.176 0.552 C04 JQ7 6 JQ7 N05 N2 N 0 1 N N N -22.638 18.545 10.471 1.209 -0.122 0.831 N05 JQ7 7 JQ7 C06 C5 C 0 1 N N N -23.334 19.164 9.373 0.573 1.050 1.465 C06 JQ7 8 JQ7 C07 C6 C 0 1 N N R -24.260 20.227 9.846 -0.380 1.697 0.473 C07 JQ7 9 JQ7 O08 O2 O 0 1 N N N -23.505 21.198 10.516 -1.015 2.807 1.110 O08 JQ7 10 JQ7 C09 C7 C 0 1 Y N N -25.229 19.860 10.812 -1.441 0.771 -0.045 C09 JQ7 11 JQ7 C11 C8 C 0 1 Y N N -27.313 20.337 11.882 -3.652 0.559 -0.975 C11 JQ7 12 JQ7 C12 C9 C 0 1 Y N N -27.087 19.296 12.723 -3.485 -0.809 -1.081 C12 JQ7 13 JQ7 C14 C10 C 0 1 Y N N -24.961 18.832 11.660 -1.293 -0.597 -0.130 C14 JQ7 14 JQ7 S15 S1 S 0 1 N N N -23.614 17.842 11.612 0.181 -1.378 0.454 S15 JQ7 15 JQ7 O16 O3 O 0 1 N N N -22.957 17.720 12.818 -0.152 -2.017 1.679 O16 JQ7 16 JQ7 O17 O4 O 0 1 N N N -24.103 16.676 11.077 0.752 -2.058 -0.655 O17 JQ7 17 JQ7 H101 H1 H 0 0 N N N -26.493 21.466 10.275 -2.777 2.411 -0.388 H101 JQ7 18 JQ7 H131 H2 H 0 0 N N N -25.776 17.748 13.282 -2.161 -2.451 -0.743 H131 JQ7 19 JQ7 H012 H3 H 0 0 N N N -18.700 19.432 12.596 4.369 0.982 -2.091 H012 JQ7 20 JQ7 H011 H4 H 0 0 N N N -19.241 20.246 11.165 4.918 0.178 -0.721 H011 JQ7 21 JQ7 H042 H5 H 0 0 N N N -20.892 17.697 9.715 2.970 -1.216 0.513 H042 JQ7 22 JQ7 H041 H6 H 0 0 N N N -20.904 19.491 9.808 3.190 0.345 1.340 H041 JQ7 23 JQ7 H061 H7 H 0 0 N N N -23.913 18.397 8.839 0.019 0.731 2.347 H061 JQ7 24 JQ7 H062 H8 H 0 0 N N N -22.597 19.610 8.689 1.340 1.768 1.755 H062 JQ7 25 JQ7 H071 H9 H 0 0 N N N -24.758 20.675 8.974 0.199 2.068 -0.373 H071 JQ7 26 JQ7 H081 H10 H 0 0 N N N -24.080 21.888 10.827 -1.643 3.279 0.545 H081 JQ7 27 JQ7 H111 H11 H 0 0 N N N -28.217 20.924 11.953 -4.579 1.015 -1.291 H111 JQ7 28 JQ7 H121 H12 H 0 0 N N N -27.812 19.042 13.482 -4.270 -1.423 -1.495 H121 JQ7 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 JQ7 C06 C07 SING N N 1 JQ7 C06 N05 SING N N 2 JQ7 C07 O08 SING N N 3 JQ7 C07 C09 SING N N 4 JQ7 C04 N05 SING N N 5 JQ7 C04 C02 SING N N 6 JQ7 N05 S15 SING N N 7 JQ7 C09 C10 DOUB Y N 8 JQ7 C09 C14 SING Y N 9 JQ7 C10 C11 SING Y N 10 JQ7 O17 S15 DOUB N N 11 JQ7 C02 N01 SING N N 12 JQ7 C02 O03 DOUB N N 13 JQ7 S15 C14 SING N N 14 JQ7 S15 O16 DOUB N N 15 JQ7 C14 C13 DOUB Y N 16 JQ7 C11 C12 DOUB Y N 17 JQ7 C13 C12 SING Y N 18 JQ7 C10 H101 SING N N 19 JQ7 C13 H131 SING N N 20 JQ7 N01 H012 SING N N 21 JQ7 N01 H011 SING N N 22 JQ7 C04 H042 SING N N 23 JQ7 C04 H041 SING N N 24 JQ7 C06 H061 SING N N 25 JQ7 C06 H062 SING N N 26 JQ7 C07 H071 SING N N 27 JQ7 O08 H081 SING N N 28 JQ7 C11 H111 SING N N 29 JQ7 C12 H121 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 JQ7 SMILES ACDLabs 12.01 "c1cccc2c1C(CN(CC(N)=O)S2(=O)=O)O" JQ7 InChI InChI 1.03 "InChI=1S/C10H12N2O4S/c11-10(14)6-12-5-8(13)7-3-1-2-4-9(7)17(12,15)16/h1-4,8,13H,5-6H2,(H2,11,14)/t8-/m0/s1" JQ7 InChIKey InChI 1.03 BCYNBASAOBNZAN-QMMMGPOBSA-N JQ7 SMILES_CANONICAL CACTVS 3.385 "NC(=O)CN1C[C@H](O)c2ccccc2[S]1(=O)=O" JQ7 SMILES CACTVS 3.385 "NC(=O)CN1C[CH](O)c2ccccc2[S]1(=O)=O" JQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC(=O)N)O" JQ7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(CN(S2(=O)=O)CC(=O)N)O" # 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 JQ7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide" JQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(4~{R})-4-oxidanyl-1,1-bis(oxidanylidene)-3,4-dihydro-1$l^{6},2-benzothiazin-2-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JQ7 "Create component" 2018-09-12 RCSB JQ7 "Initial release" 2018-10-10 RCSB #