data_HS1
# 
_chem_comp.id                                    HS1 
_chem_comp.name                                  2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (S)-N-(2,3-dihydroxypropyl)-4-methoxy-N-(2-nitroso-2-oxoethyl)benzenesulfonamide 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-11-04 
_chem_comp.pdbx_modified_date                    2008-11-14 
_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                        332.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HS1 
_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        3F15 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
HS1 N1   N1   N 0 1 N N N -1.955 -5.085 -3.795  -1.300 -0.182 0.341  N1   HS1 1  
HS1 C2   C2   C 0 1 Y N N -4.929 -6.675 -6.997  3.445  -0.376 0.625  C2   HS1 2  
HS1 N2   N2   N 0 1 N N N -1.614 -2.103 -5.311  -0.475 -3.739 -0.196 N2   HS1 3  
HS1 C4   C4   C 0 1 Y N N -4.740 -5.843 -8.105  3.868  0.588  -0.278 C4   HS1 4  
HS1 C5   C5   C 0 1 Y N N -2.559 -5.175 -7.227  1.710  1.626  -0.176 C5   HS1 5  
HS1 C6   C6   C 0 1 N N S -1.609 -5.985 -1.339  -3.386 0.858  -0.400 C6   HS1 6  
HS1 O1   O1   O 0 1 N N N -1.605 -7.509 -4.570  -0.789 2.058  1.241  O1   HS1 7  
HS1 O2   O2   O 0 1 N N N -0.323 -5.806 -5.592  -0.322 0.012  2.598  O2   HS1 8  
HS1 O3   O3   O 0 1 N N N -5.678 -5.740 -9.114  5.134  0.551  -0.771 O3   HS1 9  
HS1 O4   O4   O 0 1 N N N -1.503 -8.304 -1.894  -5.363 2.004  -1.184 O4   HS1 10 
HS1 O7   O7   O 0 1 N N N -3.259 -2.854 -4.004  0.285  -1.808 -0.969 O7   HS1 11 
HS1 C9   C9   C 0 1 N N N -2.075 -2.894 -4.348  -0.493 -2.392 -0.252 C9   HS1 12 
HS1 O5   O5   O 0 1 N N N -2.499 -1.193 -5.896  0.324  -4.366 -0.867 O5   HS1 13 
HS1 C11  C11  C 0 1 N N N -1.110 -3.882 -3.708  -1.482 -1.616 0.578  C11  HS1 14 
HS1 C8   C8   C 0 1 N N N -2.498 -5.687 -2.545  -1.962 0.462  -0.796 C8   HS1 15 
HS1 O6   O6   O 0 1 N N N -0.850 -4.841 -0.958  -4.117 -0.310 -0.023 O6   HS1 16 
HS1 C12  C12  C 0 1 N N N -0.687 -7.154 -1.650  -4.077 1.531  -1.588 C12  HS1 17 
HS1 S1   S1   S 0 1 N N N -1.591 -6.130 -4.996  -0.351 0.712  1.362  S1   HS1 18 
HS1 C3   C3   C 0 1 Y N N -2.744 -5.998 -6.111  1.291  0.664  0.724  C3   HS1 19 
HS1 C7   C7   C 0 1 Y N N -3.552 -5.097 -8.213  2.996  1.591  -0.678 C7   HS1 20 
HS1 C10  C10  C 0 1 N N N -6.659 -6.757 -9.357  5.500  1.576  -1.697 C10  HS1 21 
HS1 C1   C1   C 0 1 Y N N -3.932 -6.750 -6.010  2.158  -0.336 1.125  C1   HS1 22 
HS1 H2   H2   H 0 1 N N N -5.835 -7.256 -6.901  4.121  -1.160 0.935  H2   HS1 23 
HS1 H5   H5   H 0 1 N N N -1.651 -4.600 -7.329  1.031  2.406  -0.487 H5   HS1 24 
HS1 H6   H6   H 0 1 N N N -2.258 -6.252 -0.492  -3.350 1.551  0.440  H6   HS1 25 
HS1 HO4  HO4  H 0 1 N N N -1.684 -8.373 -2.824  -5.860 2.443  -1.889 HO4  HS1 26 
HS1 H11  H11  H 0 1 N N N -0.831 -3.617 -2.677  -1.320 -1.834 1.634  H11  HS1 27 
HS1 H11A H11A H 0 0 N N N -0.120 -3.958 -4.182  -2.496 -1.905 0.299  H11A HS1 28 
HS1 H8   H8   H 0 1 N N N -3.257 -4.978 -2.183  -1.404 1.353  -1.084 H8   HS1 29 
HS1 H8A  H8A  H 0 1 N N N -2.800 -6.692 -2.874  -1.998 -0.231 -1.637 H8A  HS1 30 
HS1 HO6  HO6  H 0 1 N N N -0.681 -4.869 -0.024  -4.189 -0.973 -0.724 HO6  HS1 31 
HS1 H12  H12  H 0 1 N N N -0.080 -6.928 -2.539  -3.473 2.370  -1.932 H12  HS1 32 
HS1 H12A H12A H 0 0 N N N -0.006 -7.340 -0.806  -4.193 0.810  -2.397 H12A HS1 33 
HS1 H7   H7   H 0 1 N N N -3.403 -4.455 -9.068  3.323  2.343  -1.381 H7   HS1 34 
HS1 H10  H10  H 0 1 N N N -6.910 -6.776 -10.428 4.846  1.530  -2.567 H10  HS1 35 
HS1 H10A H10A H 0 0 N N N -6.255 -7.735 -9.058  5.401  2.550  -1.219 H10A HS1 36 
HS1 H10B H10B H 0 0 N N N -7.565 -6.540 -8.772  6.534  1.429  -2.011 H10B HS1 37 
HS1 H1   H1   H 0 1 N N N -4.079 -7.396 -5.157  1.828  -1.086 1.828  H1   HS1 38 
# 
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 
HS1 N1  C11  SING N N 1  
HS1 N1  C8   SING N N 2  
HS1 N1  S1   SING N N 3  
HS1 C2  C4   DOUB Y N 4  
HS1 C2  C1   SING Y N 5  
HS1 N2  C9   SING N N 6  
HS1 N2  O5   DOUB N N 7  
HS1 C4  O3   SING N N 8  
HS1 C4  C7   SING N N 9  
HS1 C5  C3   SING Y N 10 
HS1 C5  C7   DOUB Y N 11 
HS1 C6  C8   SING Y N 12 
HS1 C6  O6   SING N N 13 
HS1 C6  C12  SING N N 14 
HS1 O1  S1   DOUB N N 15 
HS1 O2  S1   DOUB N N 16 
HS1 O3  C10  SING N N 17 
HS1 O4  C12  SING N N 18 
HS1 O7  C9   DOUB N N 19 
HS1 C9  C11  SING N N 20 
HS1 S1  C3   SING N N 21 
HS1 C3  C1   DOUB N N 22 
HS1 C2  H2   SING N N 23 
HS1 C5  H5   SING N N 24 
HS1 C6  H6   SING N N 25 
HS1 O4  HO4  SING N N 26 
HS1 C11 H11  SING N N 27 
HS1 C11 H11A SING N N 28 
HS1 C8  H8   SING N N 29 
HS1 C8  H8A  SING N N 30 
HS1 O6  HO6  SING N N 31 
HS1 C12 H12  SING N N 32 
HS1 C12 H12A SING Y N 33 
HS1 C7  H7   SING N N 34 
HS1 C10 H10  SING N N 35 
HS1 C10 H10A SING N N 36 
HS1 C10 H10B SING N N 37 
HS1 C1  H1   SING N N 38 
# 
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 
HS1 SMILES           ACDLabs              10.04 O=NC(=O)CN(S(=O)(=O)c1ccc(OC)cc1)CC(O)CO                                                                           
HS1 InChI            InChI                1.02b InChI=1/C12H16N2O7S/c1-21-10-2-4-11(5-3-10)22(19,20)14(6-9(16)8-15)7-12(17)13-18/h2-5,9,15-16H,6-8H2,1H3/t9-/m0/s1 
HS1 InChIKey         InChI                1.02b VGUSUBJRLNGCHT-VIFPVBQEBL                                                                                          
HS1 SMILES_CANONICAL CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N(C[C@H](O)CO)CC(=O)N=O                                                                     
HS1 SMILES           CACTVS               3.341 COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)CO)CC(=O)N=O                                                                      
HS1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)S(=O)(=O)[N@@](C[C@@H](CO)O)CC(=O)N=O                                                                  
HS1 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccc(cc1)S(=O)(=O)N(CC(CO)O)CC(=O)N=O                                                                           
# 
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 
HS1 "SYSTEMATIC NAME" ACDLabs              10.04 N~2~-[(2S)-2,3-dihydroxypropyl]-N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxoglycinamide 
HS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-[[(2S)-2,3-dihydroxypropyl]-(4-methoxyphenyl)sulfonyl-amino]-N-oxo-ethanamide   
# 
