data_SNH # _chem_comp.id SNH _chem_comp.name ;5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N O5 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-10-06 _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 435.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SNH _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 2D41 _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 SNH C1 C1 C 0 1 Y N N 9.061 32.449 72.431 0.295 -1.708 0.122 C1 SNH 1 SNH C2 C2 C 0 1 Y N N 8.861 33.176 73.584 -0.614 -0.666 0.023 C2 SNH 2 SNH C3 C3 C 0 1 Y N N 7.489 33.537 73.830 -1.954 -0.951 0.097 C3 SNH 3 SNH C4 C4 C 0 1 Y N N 6.663 33.054 72.814 -2.340 -2.281 0.281 C4 SNH 4 SNH S5 S5 S 0 1 Y N N 7.593 32.187 71.626 -0.768 -3.125 0.339 S5 SNH 5 SNH C6 C6 C 0 1 N N N 5.193 33.231 72.722 -3.642 -2.821 0.393 C6 SNH 6 SNH O7 O7 O 0 1 N N N 4.608 32.731 71.743 -3.809 -4.149 0.569 O7 SNH 7 SNH O8 O8 O 0 1 N N N 4.580 33.864 73.607 -4.612 -2.088 0.330 O8 SNH 8 SNH N9 N9 N 0 1 N N N 7.037 34.270 74.945 -2.906 0.060 -0.002 N9 SNH 9 SNH S11 S11 S 0 1 N N N 7.865 35.518 75.715 -2.644 1.347 -1.011 S11 SNH 10 SNH O12 O12 O 0 1 N N N 7.004 36.152 76.686 -3.789 2.179 -0.881 O12 SNH 11 SNH O13 O13 O 0 1 N N N 9.063 34.935 76.301 -2.166 0.791 -2.229 O13 SNH 12 SNH C14 C14 C 0 1 Y N N 8.301 36.767 74.483 -1.301 2.273 -0.347 C14 SNH 13 SNH C15 C15 C 0 1 Y N N 9.681 36.932 74.170 -0.124 2.393 -1.062 C15 SNH 14 SNH C16 C16 C 0 1 Y N N 10.108 37.884 73.212 0.930 3.120 -0.540 C16 SNH 15 SNH C17 C17 C 0 1 Y N N 9.163 38.699 72.540 0.807 3.727 0.696 C17 SNH 16 SNH C18 C18 C 0 1 Y N N 7.782 38.535 72.851 -0.371 3.608 1.410 C18 SNH 17 SNH C19 C19 C 0 1 Y N N 7.325 37.581 73.813 -1.426 2.884 0.886 C19 SNH 18 SNH C20 C20 C 0 1 N N N 5.831 37.486 74.066 -2.710 2.755 1.665 C20 SNH 19 SNH C21 C21 C 0 1 N N N 9.597 39.714 71.521 1.956 4.519 1.264 C21 SNH 20 SNH C22 C22 C 0 1 Y N N 10.349 31.940 71.922 1.763 -1.658 0.069 C22 SNH 21 SNH C23 C23 C 0 1 Y N N 10.498 30.823 71.128 2.677 -2.701 0.174 C23 SNH 22 SNH C24 C24 C 0 1 Y N N 11.841 30.556 70.784 4.007 -2.418 0.089 C24 SNH 23 SNH C25 C25 C 0 1 Y N N 12.723 31.480 71.322 4.398 -1.092 -0.087 C25 SNH 24 SNH S26 S26 S 0 1 Y N N 11.871 32.657 72.237 2.829 -0.242 -0.147 S26 SNH 25 SNH C27 C27 C 0 1 N N N 14.208 31.461 71.138 5.700 -0.559 -0.197 C27 SNH 26 SNH C28 C28 C 0 1 N N N 14.847 30.361 70.299 5.894 0.923 -0.393 C28 SNH 27 SNH O29 O29 O 0 1 N N N 14.922 32.313 71.649 6.665 -1.294 -0.134 O29 SNH 28 SNH H2 H2 H 0 1 N N N 9.667 33.452 74.248 -0.274 0.349 -0.118 H2 SNH 29 SNH HO7 HO7 H 0 1 N N N 3.678 32.914 71.802 -4.762 -4.306 0.620 HO7 SNH 30 SNH HN9 HN9 H 0 1 N N N 6.187 34.694 74.633 -3.722 0.012 0.520 HN9 SNH 31 SNH H15 H15 H 0 1 N N N 10.415 36.320 74.673 -0.027 1.919 -2.027 H15 SNH 32 SNH H16 H16 H 0 1 N N N 11.160 37.989 72.992 1.850 3.213 -1.098 H16 SNH 33 SNH H18 H18 H 0 1 N N N 7.056 39.152 72.343 -0.467 4.083 2.375 H18 SNH 34 SNH H201 1H20 H 0 0 N N N 5.439 36.566 73.607 -3.415 3.517 1.333 H201 SNH 35 SNH H202 2H20 H 0 0 N N N 5.328 38.360 73.625 -3.139 1.767 1.497 H202 SNH 36 SNH H203 3H20 H 0 0 N N N 5.643 37.463 75.150 -2.506 2.886 2.727 H203 SNH 37 SNH H211 1H21 H 0 0 N N N 8.843 39.777 70.723 1.872 5.559 0.949 H211 SNH 38 SNH H212 2H21 H 0 0 N N N 10.563 39.411 71.090 1.930 4.467 2.353 H212 SNH 39 SNH H213 3H21 H 0 0 N N N 9.703 40.697 72.004 2.897 4.104 0.903 H213 SNH 40 SNH H23 H23 H 0 1 N N N 9.669 30.212 70.801 2.339 -3.717 0.315 H23 SNH 41 SNH H24 H24 H 0 1 N N N 12.148 29.723 70.169 4.744 -3.204 0.166 H24 SNH 42 SNH H281 1H28 H 0 0 N N N 14.185 29.483 70.281 5.908 1.149 -1.459 H281 SNH 43 SNH H282 2H28 H 0 0 N N N 15.816 30.081 70.738 5.075 1.462 0.082 H282 SNH 44 SNH H283 3H28 H 0 0 N N N 15.001 30.725 69.272 6.839 1.228 0.056 H283 SNH 45 # 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 SNH C1 C2 DOUB Y N 1 SNH C1 S5 SING Y N 2 SNH C1 C22 SING Y N 3 SNH C2 C3 SING Y N 4 SNH C2 H2 SING N N 5 SNH C3 C4 DOUB Y N 6 SNH C3 N9 SING N N 7 SNH C4 S5 SING Y N 8 SNH C4 C6 SING N N 9 SNH C6 O7 SING N N 10 SNH C6 O8 DOUB N N 11 SNH O7 HO7 SING N N 12 SNH N9 S11 SING N N 13 SNH N9 HN9 SING N N 14 SNH S11 O12 DOUB N N 15 SNH S11 O13 DOUB N N 16 SNH S11 C14 SING N N 17 SNH C14 C15 DOUB Y N 18 SNH C14 C19 SING Y N 19 SNH C15 C16 SING Y N 20 SNH C15 H15 SING N N 21 SNH C16 C17 DOUB Y N 22 SNH C16 H16 SING N N 23 SNH C17 C18 SING Y N 24 SNH C17 C21 SING N N 25 SNH C18 C19 DOUB Y N 26 SNH C18 H18 SING N N 27 SNH C19 C20 SING N N 28 SNH C20 H201 SING N N 29 SNH C20 H202 SING N N 30 SNH C20 H203 SING N N 31 SNH C21 H211 SING N N 32 SNH C21 H212 SING N N 33 SNH C21 H213 SING N N 34 SNH C22 C23 DOUB Y N 35 SNH C22 S26 SING Y N 36 SNH C23 C24 SING Y N 37 SNH C23 H23 SING N N 38 SNH C24 C25 DOUB Y N 39 SNH C24 H24 SING N N 40 SNH C25 S26 SING Y N 41 SNH C25 C27 SING N N 42 SNH C27 C28 SING N N 43 SNH C27 O29 DOUB N N 44 SNH C28 H281 SING N N 45 SNH C28 H282 SING N N 46 SNH C28 H283 SING N N 47 # 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 SNH SMILES ACDLabs 10.04 "O=C(O)c2sc(cc2NS(=O)(=O)c1ccc(cc1C)C)c3sc(C(=O)C)cc3" SNH SMILES_CANONICAL CACTVS 3.341 "CC(=O)c1sc(cc1)c2sc(C(O)=O)c(N[S](=O)(=O)c3ccc(C)cc3C)c2" SNH SMILES CACTVS 3.341 "CC(=O)c1sc(cc1)c2sc(C(O)=O)c(N[S](=O)(=O)c3ccc(C)cc3C)c2" SNH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c(c1)C)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(s3)C(=O)C" SNH SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(c(c1)C)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(s3)C(=O)C" SNH InChI InChI 1.03 "InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)" SNH InChIKey InChI 1.03 CMHHNHDPPWDNAH-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 SNH "SYSTEMATIC NAME" ACDLabs 10.04 ;5'-acetyl-4-{[(2,4-dimethylphenyl)sulfonyl]amino}-2,2'-bithiophene-5-carboxylic acid ; SNH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(2,4-dimethylphenyl)sulfonylamino]-5-(5-ethanoylthiophen-2-yl)thiophene-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SNH "Create component" 2005-10-06 RCSB SNH "Modify aromatic_flag" 2011-06-04 RCSB SNH "Modify descriptor" 2011-06-04 RCSB #