data_DWH
# 
_chem_comp.id                                    DWH 
_chem_comp.name                                  "methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 Cl N6 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-04-22 
_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                        372.787 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DWH 
_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        3MNA 
_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 
DWH C1   C1   C  0 1 Y N N -5.220 2.639  15.754 -4.359 0.413  -0.012 C1   DWH 1  
DWH N1   N1   N  0 1 N N N -5.395 -0.015 16.079 -6.768 0.655  -1.321 N1   DWH 2  
DWH O1   O1   O  0 1 N N N -7.331 1.510  16.635 -6.001 -1.506 -0.411 O1   DWH 3  
DWH S1   S1   S  0 1 N N N -5.886 1.335  16.747 -6.035 -0.129 -0.061 S1   DWH 4  
DWH C2   C2   C  0 1 Y N N -6.100 3.745  15.294 -4.013 1.519  0.743  C2   DWH 5  
DWH O2   O2   O  0 1 N N N -5.327 1.524  18.071 -6.648 0.356  1.126  O2   DWH 6  
DWH C3   C3   C  0 1 Y N N -5.600 4.762  14.553 -2.701 1.947  0.783  C3   DWH 7  
DWH C4   C4   C  0 1 Y N N -4.178 4.737  14.218 -1.728 1.265  0.064  C4   DWH 8  
DWH C5   C5   C  0 1 Y N N -3.363 3.742  14.619 -2.078 0.155  -0.694 C5   DWH 9  
DWH C6   C6   C  0 1 Y N N -3.897 2.656  15.417 -3.392 -0.270 -0.726 C6   DWH 10 
DWH N7   N7   N  0 1 N N N -3.524 5.751  13.514 -0.398 1.696  0.102  N7   DWH 11 
DWH C8   C8   C  0 1 Y N N -4.128 6.613  12.613 0.628  0.772  0.109  C8   DWH 12 
DWH N9   N9   N  0 1 Y N N -3.245 7.602  12.120 1.890  1.178  0.032  N9   DWH 13 
DWH C10  C10  C  0 1 Y N N -3.708 8.489  11.303 2.875  0.285  0.040  C10  DWH 14 
DWH N11  N11  N  0 1 N N N -2.858 9.503  10.812 4.187  0.704  -0.039 N11  DWH 15 
DWH N12  N12  N  0 1 Y N N -5.070 8.484  10.934 2.593  -1.013 0.124  N12  DWH 16 
DWH C13  C13  C  0 1 Y N N -5.854 7.560  11.410 1.335  -1.414 0.201  C13  DWH 17 
DWH CL13 CL13 CL 0 0 N N N -7.477 7.549  10.919 0.971  -3.108 0.311  CL13 DWH 18 
DWH N14  N14  N  0 1 Y N N -5.386 6.577  12.318 0.353  -0.528 0.199  N14  DWH 19 
DWH C15  C15  C  0 1 N N N -1.451 9.360  11.024 5.272  -0.281 -0.031 C15  DWH 20 
DWH C16  C16  C  0 1 N N N -0.902 8.561  9.892  6.597  0.430  -0.127 C16  DWH 21 
DWH C17  C17  C  0 1 N N N 0.780  7.960  8.480  8.977  0.474  -0.230 C17  DWH 22 
DWH O17  O17  O  0 1 N N N 0.304  8.685  9.559  7.738  -0.277 -0.136 O17  DWH 23 
DWH O18  O18  O  0 1 N N N -1.647 7.785  9.235  6.632  1.635  -0.195 O18  DWH 24 
DWH HN11 HN11 H  0 0 N N N -2.998 9.541  9.823  4.392  1.650  -0.100 HN11 DWH 25 
DWH HN1  HN1  H  0 1 N N N -5.744 -0.793 16.602 -6.262 1.280  -1.864 HN1  DWH 26 
DWH H2   H2   H  0 1 N N N -7.148 3.737  15.553 -4.771 2.048  1.302  H2   DWH 27 
DWH H3   H3   H  0 1 N N N -6.235 5.569  14.219 -2.432 2.811  1.373  H3   DWH 28 
DWH H5   H5   H  0 1 N N N -2.318 3.753  14.347 -1.324 -0.376 -1.255 H5   DWH 29 
DWH H15  H15  H  0 1 N N N -0.971 10.349 11.055 5.234  -0.856 0.895  H15  DWH 30 
DWH H15A H15A H  0 0 N N N -1.263 8.843  11.977 5.158  -0.954 -0.881 H15A DWH 31 
DWH H6   H6   H  0 1 N N N -3.247 1.859  15.746 -3.665 -1.133 -1.314 H6   DWH 32 
DWH HN7  HN7  H  0 1 N N N -2.543 5.864  13.673 -0.196 2.645  0.123  HN7  DWH 33 
DWH H17  H17  H  0 1 N N N 0.215  8.233  7.577  8.983  1.052  -1.155 H17  DWH 34 
DWH H17A H17A H  0 0 N N N 1.846  8.185  8.328  9.058  1.150  0.621  H17A DWH 35 
DWH H17B H17B H  0 0 N N N 0.657  6.885  8.678  9.821  -0.215 -0.228 H17B DWH 36 
DWH HN1A HN1A H  0 0 N N N -5.736 -0.065 15.140 -7.704 0.491  -1.516 HN1A DWH 37 
# 
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 
DWH C2   C1   DOUB Y N 1  
DWH C6   C1   SING Y N 2  
DWH C1   S1   SING N N 3  
DWH N1   HN1  SING N N 4  
DWH N1   S1   SING N N 5  
DWH N1   HN1A SING N N 6  
DWH O1   S1   DOUB N N 7  
DWH S1   O2   DOUB N N 8  
DWH C3   C2   SING Y N 9  
DWH C2   H2   SING N N 10 
DWH C4   C3   DOUB Y N 11 
DWH H3   C3   SING N N 12 
DWH N7   C4   SING N N 13 
DWH C4   C5   SING Y N 14 
DWH H5   C5   SING N N 15 
DWH C5   C6   DOUB Y N 16 
DWH C6   H6   SING N N 17 
DWH C8   N7   SING N N 18 
DWH N7   HN7  SING N N 19 
DWH N9   C8   DOUB Y N 20 
DWH N14  C8   SING Y N 21 
DWH C10  N9   SING Y N 22 
DWH N11  C10  SING N N 23 
DWH N12  C10  DOUB Y N 24 
DWH HN11 N11  SING N N 25 
DWH N11  C15  SING N N 26 
DWH N12  C13  SING Y N 27 
DWH CL13 C13  SING N N 28 
DWH C13  N14  DOUB Y N 29 
DWH C16  C15  SING N N 30 
DWH C15  H15  SING N N 31 
DWH C15  H15A SING N N 32 
DWH O18  C16  DOUB N N 33 
DWH O17  C16  SING N N 34 
DWH H17A C17  SING N N 35 
DWH H17B C17  SING N N 36 
DWH C17  H17  SING N N 37 
DWH C17  O17  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 
DWH SMILES           ACDLabs              12.01 "Clc1nc(nc(n1)NCC(=O)OC)Nc2ccc(cc2)S(=O)(=O)N"                                                                                               
DWH SMILES_CANONICAL CACTVS               3.370 "COC(=O)CNc1nc(Cl)nc(Nc2ccc(cc2)[S](N)(=O)=O)n1"                                                                                             
DWH SMILES           CACTVS               3.370 "COC(=O)CNc1nc(Cl)nc(Nc2ccc(cc2)[S](N)(=O)=O)n1"                                                                                             
DWH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)CNc1nc(nc(n1)Cl)Nc2ccc(cc2)S(=O)(=O)N"                                                                                               
DWH SMILES           "OpenEye OEToolkits" 1.7.0 "COC(=O)CNc1nc(nc(n1)Cl)Nc2ccc(cc2)S(=O)(=O)N"                                                                                               
DWH InChI            InChI                1.03  "InChI=1S/C12H13ClN6O4S/c1-23-9(20)6-15-11-17-10(13)18-12(19-11)16-7-2-4-8(5-3-7)24(14,21)22/h2-5H,6H2,1H3,(H2,14,21,22)(H2,15,16,17,18,19)" 
DWH InChIKey         InChI                1.03  UKXSOQVHRHLCDQ-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 
DWH "SYSTEMATIC NAME" ACDLabs              12.01 "methyl N-{4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl}glycinate"        
DWH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl 2-[[4-chloro-6-[(4-sulfamoylphenyl)amino]-1,3,5-triazin-2-yl]amino]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DWH "Create component"     2010-04-22 RCSB 
DWH "Modify aromatic_flag" 2011-06-04 RCSB 
DWH "Modify descriptor"    2011-06-04 RCSB 
# 
