data_K70 # _chem_comp.id K70 _chem_comp.name "10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-06-17 _chem_comp.pdbx_modified_date 2018-06-22 _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 350.414 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K70 _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 5W5K _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 K70 C02 C1 C 0 1 N N N -13.800 32.919 5.661 -4.714 0.466 0.476 C02 K70 1 K70 C05 C2 C 0 1 Y N N -14.973 32.843 4.659 -3.366 0.393 -0.125 C05 K70 2 K70 C06 C3 C 0 1 Y N N -15.902 31.769 4.699 -2.605 1.553 -0.284 C06 K70 3 K70 C07 C4 C 0 1 Y N N -16.996 31.686 3.780 -1.348 1.478 -0.846 C07 K70 4 K70 C08 C5 C 0 1 Y N N -17.207 32.678 2.788 -0.840 0.257 -1.252 C08 K70 5 K70 C09 C6 C 0 1 N N N -18.402 32.587 1.796 0.535 0.183 -1.865 C09 K70 6 K70 C11 C7 C 0 1 N N N -20.176 31.900 3.425 2.107 1.079 -0.363 C11 K70 7 K70 C12 C8 C 0 1 N N N -20.293 33.287 3.824 1.721 2.320 -0.929 C12 K70 8 K70 C13 C9 C 0 1 N N N -20.967 33.670 5.015 2.290 3.479 -0.491 C13 K70 9 K70 C14 C10 C 0 1 N N N -21.541 32.676 5.839 3.251 3.470 0.510 C14 K70 10 K70 C15 C11 C 0 1 N N N -21.440 31.296 5.468 3.644 2.264 1.079 C15 K70 11 K70 C16 C12 C 0 1 N N N -20.755 30.922 4.262 3.087 1.105 0.654 C16 K70 12 K70 C18 C13 C 0 1 Y N N -19.957 29.169 1.927 2.636 -1.640 0.547 C18 K70 13 K70 C19 C14 C 0 1 Y N N -19.938 28.013 1.076 2.835 -2.934 0.926 C19 K70 14 K70 C20 C15 C 0 1 Y N N -19.450 28.138 -0.266 2.088 -3.920 0.278 C20 K70 15 K70 C21 C16 C 0 1 Y N N -18.995 29.410 -0.702 1.188 -3.543 -0.709 C21 K70 16 K70 C23 C17 C 0 1 Y N N -19.489 30.409 1.433 1.702 -1.299 -0.461 C23 K70 17 K70 C24 C18 C 0 1 Y N N -16.284 33.758 2.749 -1.588 -0.896 -1.097 C24 K70 18 K70 C25 C19 C 0 1 Y N N -15.191 33.835 3.668 -2.845 -0.836 -0.532 C25 K70 19 K70 N03 N1 N 0 1 N N N -13.391 31.823 6.467 -5.444 -0.656 0.633 N03 K70 20 K70 N10 N2 N 1 1 N N N -19.475 31.601 2.202 1.529 -0.030 -0.810 N10 K70 21 K70 N22 N3 N 0 1 Y N N -19.019 30.496 0.116 1.017 -2.286 -1.053 N22 K70 22 K70 O01 O1 O 0 1 N N N -13.184 34.011 5.781 -5.163 1.537 0.834 O01 K70 23 K70 O04 O2 O 0 1 N N N -12.310 31.994 7.361 -6.733 -0.588 1.214 O04 K70 24 K70 S17 S1 S 0 1 N N N -20.546 29.193 3.657 3.506 -0.276 1.272 S17 K70 25 K70 H1 H1 H 0 1 N N N -15.780 30.995 5.442 -3.001 2.507 0.033 H1 K70 26 K70 H2 H2 H 0 1 N N N -17.676 30.849 3.843 -0.759 2.375 -0.969 H2 K70 27 K70 H3 H3 H 0 1 N N N -18.011 32.285 0.813 0.573 -0.645 -2.573 H3 K70 28 K70 H4 H4 H 0 1 N N N -18.862 33.583 1.718 0.751 1.116 -2.386 H4 K70 29 K70 H5 H5 H 0 1 N N N -19.856 34.052 3.199 0.975 2.348 -1.709 H5 K70 30 K70 H6 H6 H 0 1 N N N -21.040 34.712 5.288 1.988 4.419 -0.930 H6 K70 31 K70 H7 H7 H 0 1 N N N -22.055 32.956 6.747 3.692 4.397 0.845 H7 K70 32 K70 H8 H8 H 0 1 N N N -21.880 30.535 6.096 4.392 2.252 1.859 H8 K70 33 K70 H9 H9 H 0 1 N N N -20.288 27.059 1.443 3.546 -3.188 1.699 H9 K70 34 K70 H10 H10 H 0 1 N N N -19.429 27.286 -0.929 2.209 -4.960 0.541 H10 K70 35 K70 H11 H11 H 0 1 N N N -18.620 29.518 -1.709 0.610 -4.306 -1.209 H11 K70 36 K70 H12 H12 H 0 1 N N N -16.411 34.536 2.011 -1.186 -1.847 -1.416 H12 K70 37 K70 H13 H13 H 0 1 N N N -14.512 34.672 3.606 -3.428 -1.737 -0.411 H13 K70 38 K70 H14 H14 H 0 1 N N N -13.861 30.943 6.403 -5.085 -1.512 0.348 H14 K70 39 K70 H15 H15 H 0 1 N N N -11.984 32.884 7.297 -7.179 -1.443 1.285 H15 K70 40 K70 H16 H16 H 0 1 N N N -21.689 28.578 3.725 3.000 -0.223 2.517 H16 K70 41 # 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 K70 C21 C20 DOUB Y N 1 K70 C21 N22 SING Y N 2 K70 C20 C19 SING Y N 3 K70 N22 C23 DOUB Y N 4 K70 C19 C18 DOUB Y N 5 K70 C23 C18 SING Y N 6 K70 C23 N10 SING N N 7 K70 C09 N10 SING N N 8 K70 C09 C08 SING N N 9 K70 C18 S17 SING N N 10 K70 N10 C11 DOUB N N 11 K70 C24 C08 DOUB Y N 12 K70 C24 C25 SING Y N 13 K70 C08 C07 SING Y N 14 K70 C11 C12 SING N N 15 K70 C11 C16 SING N N 16 K70 S17 C16 DOUB N N 17 K70 C25 C05 DOUB Y N 18 K70 C07 C06 DOUB Y N 19 K70 C12 C13 DOUB N N 20 K70 C16 C15 SING N N 21 K70 C05 C06 SING Y N 22 K70 C05 C02 SING N N 23 K70 C13 C14 SING N N 24 K70 C15 C14 DOUB N N 25 K70 C02 O01 DOUB N N 26 K70 C02 N03 SING N N 27 K70 N03 O04 SING N N 28 K70 C06 H1 SING N N 29 K70 C07 H2 SING N N 30 K70 C09 H3 SING N N 31 K70 C09 H4 SING N N 32 K70 C12 H5 SING N N 33 K70 C13 H6 SING N N 34 K70 C14 H7 SING N N 35 K70 C15 H8 SING N N 36 K70 C19 H9 SING N N 37 K70 C20 H10 SING N N 38 K70 C21 H11 SING N N 39 K70 C24 H12 SING N N 40 K70 C25 H13 SING N N 41 K70 N03 H14 SING N N 42 K70 O04 H15 SING N N 43 K70 S17 H16 SING N N 44 # 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 K70 SMILES ACDLabs 12.01 "C(=O)(NO)c4ccc(C[n+]3c1ccccc1sc2cccnc23)cc4" K70 InChI InChI 1.03 "InChI=1S/C19H15N3O2S/c23-19(21-24)14-9-7-13(8-10-14)12-22-15-4-1-2-5-16(15)25-17-6-3-11-20-18(17)22/h1-11,25H,12H2,(H-,21,23,24)/p+1" K70 InChIKey InChI 1.03 AIQWDXVAECMLSN-UHFFFAOYSA-O K70 SMILES_CANONICAL CACTVS 3.385 "ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1" K70 SMILES CACTVS 3.385 "ONC(=O)c1ccc(C[N+]2=C3C=CC=CC3=[SH]c4cccnc24)cc1" K70 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO" K70 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(nc1)[N+](=C3C=CC=CC3=S2)Cc4ccc(cc4)C(=O)NO" # 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 K70 "SYSTEMATIC NAME" ACDLabs 12.01 "10-{[4-(hydroxycarbamoyl)phenyl]methyl}-5lambda~4~-pyrido[3,2-b][1,4]benzothiazin-10-ium" K70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(9$l^{4}-thia-4-aza-2-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1,3,5,7,9,11,13-heptaen-2-ylmethyl)-~{N}-oxidanyl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K70 "Create component" 2017-06-17 RCSB K70 "Initial release" 2018-06-27 RCSB #