data_INM # _chem_comp.id INM _chem_comp.name "4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N3 O5 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "AL-8520; [2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE; 4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-; 1,1-DIOXIDE,(R)]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-21 _chem_comp.pdbx_modified_date 2020-05-27 _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 353.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code INM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1I90 _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 INM N01 N01 N 0 1 N N S -3.807 6.124 13.362 0.340 -0.194 2.038 N01 INM 1 INM C02 C02 C 0 1 N N N -3.235 5.004 12.671 1.605 0.056 1.489 C02 INM 2 INM S03 S03 S 0 1 N N N -5.271 5.744 14.080 -0.999 0.345 1.191 S03 INM 3 INM O04 O04 O 0 1 N N N -6.479 5.845 12.899 -2.014 -0.631 1.379 O04 INM 4 INM O05 O05 O 0 1 N N N -5.633 6.801 15.337 -1.114 1.734 1.470 O05 INM 5 INM C06 C06 C 0 1 N N N -2.913 3.754 13.546 1.882 0.208 0.201 C06 INM 6 INM N07 N07 N 0 1 N N N -2.424 2.686 12.649 3.217 0.428 -0.179 N07 INM 7 INM C08 C08 C 0 1 N N N -2.862 6.784 14.281 0.196 -0.910 3.308 C08 INM 8 INM C09 C09 C 0 1 N N N -2.356 8.093 13.681 0.207 0.092 4.463 C09 INM 9 INM C10 C10 C 0 1 N N N -1.380 8.802 14.600 0.055 -0.655 5.790 C10 INM 10 INM O11 O11 O 0 1 N N N -0.949 10.009 13.994 0.065 0.281 6.869 O11 INM 11 INM C12 C12 C 0 1 N N N -0.022 10.712 14.828 -0.078 -0.473 8.073 C12 INM 12 INM C13 C13 C 0 1 Y N N -4.115 2.193 15.039 1.052 0.047 -2.239 C13 INM 13 INM C14 C14 C 0 1 Y N N -4.017 3.323 14.324 0.833 0.154 -0.861 C14 INM 14 INM C15 C15 C 0 1 Y N N -5.196 4.131 14.612 -0.491 0.215 -0.475 C15 INM 15 INM S16 S16 S 0 1 Y N N -6.029 3.430 15.472 -1.396 0.127 -1.979 S16 INM 16 INM C17 C17 C 0 1 Y N N -5.380 2.129 15.797 0.000 0.010 -3.090 C17 INM 17 INM S18 S18 S 0 1 N N N -5.892 0.959 16.702 0.006 -0.118 -4.848 S18 INM 18 INM N19 N19 N 0 1 N N N -5.839 -0.251 15.989 -0.030 -1.730 -5.226 N19 INM 19 INM O20 O20 O 0 1 N N N -5.062 0.836 17.805 -1.241 0.407 -5.278 O20 INM 20 INM O21 O21 O 0 1 N N N -7.160 1.245 17.171 1.283 0.346 -5.265 O21 INM 21 INM HC21 1HC2 H 0 0 N N N -3.061 5.094 11.585 2.431 0.133 2.180 HC21 INM 22 INM H71 1H7 H 0 1 N N N -2.213 1.868 13.221 3.914 0.466 0.494 H71 INM 23 INM H72 2H7 H 0 1 N N N -1.633 2.981 12.076 3.442 0.542 -1.116 H72 INM 24 INM H81 1H8 H 0 1 N N N -3.306 6.936 15.292 1.023 -1.610 3.427 H81 INM 25 INM H82 2H8 H 0 1 N N N -2.022 6.108 14.567 -0.746 -1.457 3.311 H82 INM 26 INM H91 1H9 H 0 1 N N N -1.913 7.930 12.670 -0.619 0.792 4.345 H91 INM 27 INM H92 2H9 H 0 1 N N N -3.202 8.761 13.397 1.149 0.639 4.460 H92 INM 28 INM H101 1H10 H 0 0 N N N -1.805 8.970 15.616 0.882 -1.355 5.908 H101 INM 29 INM H102 2H10 H 0 0 N N N -0.524 8.148 14.890 -0.887 -1.202 5.793 H102 INM 30 INM H121 1H12 H 0 0 N N N 0.317 11.661 14.351 -0.075 0.202 8.928 H121 INM 31 INM H122 2H12 H 0 0 N N N -0.443 10.893 15.844 -1.019 -1.023 8.047 H122 INM 32 INM H123 3H12 H 0 0 N N N 0.841 10.066 15.112 0.750 -1.176 8.163 H123 INM 33 INM H131 1H13 H 0 0 N N N -3.300 1.449 15.009 2.060 -0.006 -2.623 H131 INM 34 INM H191 1H19 H 0 0 N N N -6.172 -1.013 16.578 -0.032 -2.010 -6.155 H191 INM 35 INM H192 2H19 H 0 0 N N N -4.908 -0.434 15.613 -0.050 -2.394 -4.519 H192 INM 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 INM N01 C02 SING N N 1 INM N01 S03 SING N N 2 INM N01 C08 SING N N 3 INM C02 C06 DOUB N N 4 INM C02 HC21 SING N N 5 INM S03 O04 DOUB N N 6 INM S03 O05 DOUB N N 7 INM S03 C15 SING N N 8 INM C06 N07 SING N N 9 INM C06 C14 SING N N 10 INM N07 H71 SING N N 11 INM N07 H72 SING N N 12 INM C08 C09 SING N N 13 INM C08 H81 SING N N 14 INM C08 H82 SING N N 15 INM C09 C10 SING N N 16 INM C09 H91 SING N N 17 INM C09 H92 SING N N 18 INM C10 O11 SING N N 19 INM C10 H101 SING N N 20 INM C10 H102 SING N N 21 INM O11 C12 SING N N 22 INM C12 H121 SING N N 23 INM C12 H122 SING N N 24 INM C12 H123 SING N N 25 INM C13 C14 SING Y N 26 INM C13 C17 DOUB Y N 27 INM C13 H131 SING N N 28 INM C14 C15 DOUB Y N 29 INM C15 S16 SING Y N 30 INM S16 C17 SING Y N 31 INM C17 S18 SING N N 32 INM S18 N19 SING N N 33 INM S18 O20 DOUB N N 34 INM S18 O21 DOUB N N 35 INM N19 H191 SING N N 36 INM N19 H192 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 INM SMILES ACDLabs 10.04 "O=S(=O)(N)c2sc1c(C(=CN(S1(=O)=O)CCCOC)N)c2" INM SMILES_CANONICAL CACTVS 3.341 "COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O" INM SMILES CACTVS 3.341 "COCCCN1C=C(N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O" INM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COCCC[N@]1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N" INM SMILES "OpenEye OEToolkits" 1.5.0 "COCCCN1C=C(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N" INM InChI InChI 1.03 "InChI=1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)" INM InChIKey InChI 1.03 JWGVKMKDRPFFRV-UHFFFAOYSA-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 INM "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" INM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-amino-2-(3-methoxypropyl)-1,1-dioxo-thieno[4,5-e][1,2]thiazine-6-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 INM "Create component" 2001-03-21 RCSB INM "Modify descriptor" 2011-06-04 RCSB INM "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 INM AL-8520 ? ? 2 INM "[2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE" ? ? 3 INM "4-AMINO-3,4-DIHYDRO-2-(3-METHOXYPROPYL)-" ? ? 4 INM "1,1-DIOXIDE,(R)]" ? ? #