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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h22H 
SNH InChIKey         InChI                1.02b CMHHNHDPPWDNAH-QWOVJGMICT                                                                                                                
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                                                                                   
# 
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" 
# 
