data_SU0
# 
_chem_comp.id                                    SU0 
_chem_comp.name                                  "2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-21 
_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                        388.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SU0 
_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        3ML2 
_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 
SU0 C1   C1   C 0 1 Y N N -5.075 2.680  15.691 -4.446 -0.018 0.041  C1   SU0 1  
SU0 N1   N1   N 0 1 N N N -5.106 0.091  15.993 -5.717 -2.052 -1.309 N1   SU0 2  
SU0 O1   O1   O 0 1 N N N -7.210 1.406  16.513 -6.895 -0.678 0.370  O1   SU0 3  
SU0 S1   S1   S 0 1 N N N -5.798 1.374  16.636 -5.962 -0.534 -0.693 S1   SU0 4  
SU0 C2   C2   C 0 1 Y N N -3.617 2.550  15.446 -3.510 0.663  -0.714 C2   SU0 5  
SU0 O2   O2   O 0 1 N N N -5.303 1.577  17.974 -6.180 0.321  -1.807 O2   SU0 6  
SU0 C3   C3   C 0 1 Y N N -2.984 3.510  14.714 -2.321 1.069  -0.141 C3   SU0 7  
SU0 O3   O3   O 0 1 N N N -4.598 6.903  12.810 0.239  0.921  -0.126 O3   SU0 8  
SU0 C4   C4   C 0 1 Y N N -3.754 4.640  14.187 -2.066 0.793  1.196  C4   SU0 9  
SU0 O4   O4   O 0 1 N N N -0.088 9.664  15.499 4.512  3.480  -1.509 O4   SU0 10 
SU0 C5   C5   C 0 1 Y N N -5.117 4.765  14.378 -3.008 0.109  1.952  C5   SU0 11 
SU0 C6   C6   C 0 1 Y N N -5.811 3.719  15.186 -4.198 -0.290 1.374  C6   SU0 12 
SU0 C7   C7   C 0 1 N N N -3.410 6.597  12.671 0.274  1.199  1.054  C7   SU0 13 
SU0 N7   N7   N 0 1 N N N -2.885 5.547  13.481 -0.862 1.203  1.779  N7   SU0 14 
SU0 C8   C8   C 0 1 N N N -2.382 7.399  11.887 1.587  1.540  1.709  C8   SU0 15 
SU0 C9   C9   C 0 1 N N N -1.977 8.605  12.685 2.693  1.463  0.688  C9   SU0 16 
SU0 C10  C10  C 0 1 N N N -1.224 8.534  13.861 3.111  2.574  0.027  C10  SU0 17 
SU0 C11  C11  C 0 1 N N N -0.776 9.709  14.483 4.148  2.477  -0.924 C11  SU0 18 
SU0 O12  O12  O 0 1 N N N -1.007 11.000 14.025 4.742  1.305  -1.200 O12  SU0 19 
SU0 C13  C13  C 0 1 Y N N -1.897 11.092 12.923 4.374  0.164  -0.580 C13  SU0 20 
SU0 C14  C14  C 0 1 Y N N -2.348 12.446 12.552 4.999  -1.038 -0.877 C14  SU0 21 
SU0 C15  C15  C 0 1 Y N N -3.237 12.617 11.522 4.605  -2.197 -0.229 C15  SU0 22 
SU0 C16  C16  C 0 1 Y N N -3.810 11.406 10.833 3.586  -2.166 0.721  C16  SU0 23 
SU0 C17  C17  C 0 1 Y N N -3.409 10.137 11.183 2.961  -0.992 1.026  C17  SU0 24 
SU0 C18  C18  C 0 1 Y N N -2.427 9.960  12.289 3.350  0.190  0.386  C18  SU0 25 
SU0 O19  O19  O 0 1 N N N -3.618 13.911 11.119 5.217  -3.373 -0.522 O19  SU0 26 
SU0 C20  C20  C 0 1 N N N -2.772 15.080 11.216 4.766  -4.532 0.182  C20  SU0 27 
SU0 H10  H10  H 0 1 N N N -0.987 7.572  14.292 2.650  3.530  0.230  H10  SU0 28 
SU0 H20  H20  H 0 1 N N N -2.499 15.248 12.268 3.708  -4.693 -0.025 H20  SU0 29 
SU0 H20A H20A H 0 0 N N N -1.860 14.923 10.621 5.336  -5.401 -0.146 H20A SU0 30 
SU0 H20B H20B H 0 0 N N N -3.313 15.958 10.833 4.909  -4.386 1.252  H20B SU0 31 
SU0 HN1  HN1  H 0 1 N N N -5.439 -0.733 16.451 -6.440 -2.515 -1.760 HN1  SU0 32 
SU0 H2   H2   H 0 1 N N N -3.067 1.709  15.841 -3.708 0.877  -1.754 H2   SU0 33 
SU0 H3   H3   H 0 1 N N N -1.923 3.438  14.524 -1.590 1.601  -0.732 H3   SU0 34 
SU0 H14  H14  H 0 1 N N N -1.978 13.305 13.092 5.789  -1.070 -1.613 H14  SU0 35 
SU0 H5   H5   H 0 1 N N N -5.664 5.595  13.955 -2.813 -0.108 2.992  H5   SU0 36 
SU0 H6   H6   H 0 1 N N N -6.874 3.780  15.369 -4.931 -0.822 1.962  H6   SU0 37 
SU0 H16  H16  H 0 1 N N N -4.546 11.536 10.053 3.289  -3.077 1.219  H16  SU0 38 
SU0 HN7  HN7  H 0 1 N N N -1.894 5.438  13.561 -0.845 1.490  2.705  HN7  SU0 39 
SU0 H17  H17  H 0 1 N N N -3.803 9.277  10.661 2.172  -0.974 1.763  H17  SU0 40 
SU0 H8   H8   H 0 1 N N N -2.819 7.721  10.931 1.539  2.550  2.117  H8   SU0 41 
SU0 H8A  H8A  H 0 1 N N N -1.498 6.773  11.693 1.786  0.833  2.514  H8A  SU0 42 
SU0 HN1A HN1A H 0 0 N N N -5.330 0.044  15.020 -4.850 -2.477 -1.220 HN1A SU0 43 
# 
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 
SU0 C6   C1   DOUB Y N 1  
SU0 C2   C1   SING Y N 2  
SU0 C1   S1   SING N N 3  
SU0 HN1  N1   SING N N 4  
SU0 N1   S1   SING N N 5  
SU0 N1   HN1A SING N N 6  
SU0 O1   S1   DOUB N N 7  
SU0 S1   O2   DOUB N N 8  
SU0 C3   C2   DOUB Y N 9  
SU0 C2   H2   SING N N 10 
SU0 C4   C3   SING Y N 11 
SU0 H3   C3   SING N N 12 
SU0 C7   O3   DOUB N N 13 
SU0 N7   C4   SING N N 14 
SU0 C4   C5   DOUB Y N 15 
SU0 C11  O4   DOUB N N 16 
SU0 H5   C5   SING N N 17 
SU0 C5   C6   SING Y N 18 
SU0 C6   H6   SING N N 19 
SU0 C8   C7   SING N N 20 
SU0 C7   N7   SING N N 21 
SU0 HN7  N7   SING N N 22 
SU0 H8A  C8   SING N N 23 
SU0 H8   C8   SING N N 24 
SU0 C8   C9   SING N N 25 
SU0 C18  C9   SING N N 26 
SU0 C9   C10  DOUB N N 27 
SU0 C10  H10  SING N N 28 
SU0 C10  C11  SING N N 29 
SU0 O12  C11  SING N N 30 
SU0 C13  O12  SING N N 31 
SU0 C18  C13  DOUB Y N 32 
SU0 C14  C13  SING Y N 33 
SU0 C15  C14  DOUB Y N 34 
SU0 C14  H14  SING N N 35 
SU0 C16  C15  SING Y N 36 
SU0 O19  C15  SING N N 37 
SU0 H16  C16  SING N N 38 
SU0 C16  C17  DOUB Y N 39 
SU0 H17  C17  SING N N 40 
SU0 C17  C18  SING Y N 41 
SU0 O19  C20  SING N N 42 
SU0 H20B C20  SING N N 43 
SU0 H20  C20  SING N N 44 
SU0 C20  H20A SING N N 45 
# 
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 
SU0 SMILES           ACDLabs              12.01 "O=S(=O)(N)c1ccc(cc1)NC(=O)CC=2c3c(OC(=O)C=2)cc(OC)cc3"                                                                                            
SU0 SMILES_CANONICAL CACTVS               3.370 "COc1ccc2C(=CC(=O)Oc2c1)CC(=O)Nc3ccc(cc3)[S](N)(=O)=O"                                                                                             
SU0 SMILES           CACTVS               3.370 "COc1ccc2C(=CC(=O)Oc2c1)CC(=O)Nc3ccc(cc3)[S](N)(=O)=O"                                                                                             
SU0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)OC(=O)C=C2CC(=O)Nc3ccc(cc3)S(=O)(=O)N"                                                                                               
SU0 SMILES           "OpenEye OEToolkits" 1.7.0 "COc1ccc2c(c1)OC(=O)C=C2CC(=O)Nc3ccc(cc3)S(=O)(=O)N"                                                                                               
SU0 InChI            InChI                1.03  "InChI=1S/C18H16N2O6S/c1-25-13-4-7-15-11(9-18(22)26-16(15)10-13)8-17(21)20-12-2-5-14(6-3-12)27(19,23)24/h2-7,9-10H,8H2,1H3,(H,20,21)(H2,19,23,24)" 
SU0 InChIKey         InChI                1.03  VZBSCWDKCMOJCR-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 
SU0 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide" 
SU0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-(7-methoxy-2-oxo-chromen-4-yl)-N-(4-sulfamoylphenyl)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 
SU0 "Create component"     2010-04-21 RCSB 
SU0 "Modify aromatic_flag" 2011-06-04 RCSB 
SU0 "Modify descriptor"    2011-06-04 RCSB 
# 
