data_D9H
# 
_chem_comp.id                                    D9H 
_chem_comp.name                                  "4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 Cl N6 O3 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                        344.777 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D9H 
_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        3MMF 
_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 
D9H C1   C1   C  0 1 Y N N -5.332 2.058  15.770 -3.684 0.396  0.013  C1   D9H 1  
D9H N1   N1   N  0 1 N N N -5.428 -0.591 16.078 -6.137 0.546  -1.225 N1   D9H 2  
D9H O1   O1   O  0 1 N N N -7.395 0.877  16.648 -5.317 -1.556 -0.226 O1   D9H 3  
D9H S1   S1   S  0 1 N N N -5.926 0.733  16.756 -5.354 -0.163 0.050  S1   D9H 4  
D9H C2   C2   C  0 1 Y N N -6.136 3.094  15.383 -3.325 1.544  0.696  C2   D9H 5  
D9H O2   O2   O  0 1 N N N -5.362 0.963  18.038 -5.933 0.381  1.229  O2   D9H 6  
D9H C3   C3   C  0 1 Y N N -5.609 4.218  14.590 -2.017 1.985  0.669  C3   D9H 7  
D9H C4   C4   C  0 1 Y N N -4.287 4.177  14.251 -1.060 1.274  -0.044 C4   D9H 8  
D9H C5   C5   C  0 1 Y N N -3.421 3.080  14.658 -1.424 0.122  -0.729 C5   D9H 9  
D9H C6   C6   C  0 1 Y N N -3.924 2.048  15.376 -2.733 -0.317 -0.694 C6   D9H 10 
D9H N7   N7   N  0 1 N N N -3.613 5.178  13.545 0.265  1.718  -0.074 N7   D9H 11 
D9H C8   C8   C  0 1 Y N N -4.186 6.140  12.730 1.301  0.804  -0.051 C8   D9H 12 
D9H N9   N9   N  0 1 Y N N -3.310 6.974  12.147 2.556  1.217  -0.191 N9   D9H 13 
D9H C10  C10  C  0 1 Y N N -3.765 7.952  11.366 3.549  0.335  -0.168 C10  D9H 14 
D9H N11  N11  N  0 1 N N N -2.854 8.852  10.741 4.854  0.759  -0.313 N11  D9H 15 
D9H N12  N12  N  0 1 Y N N -5.079 8.111  11.203 3.284  -0.959 -0.005 N12  D9H 16 
D9H C13  C13  C  0 1 Y N N -5.924 7.263  11.792 2.033  -1.367 0.135  C13  D9H 17 
D9H CL13 CL13 CL 0 0 N N N -7.581 7.530  11.611 1.691  -3.056 0.348  CL13 D9H 18 
D9H N14  N14  N  0 1 Y N N -5.498 6.274  12.573 1.042  -0.491 0.118  N14  D9H 19 
D9H C15  C15  C  0 1 N N N -1.451 8.549  10.732 5.948  -0.214 -0.288 C15  D9H 20 
D9H C16  C16  C  0 1 N N N -1.151 7.751  9.502  7.282  0.513  -0.469 C16  D9H 21 
D9H O17  O17  O  0 1 N N N 0.154  7.291  9.532  7.513  1.370  0.651  O17  D9H 22 
D9H HN1  HN1  H  0 1 N N N -5.745 -1.377 16.609 -5.655 1.144  -1.818 HN1  D9H 23 
D9H HN11 HN11 H  0 0 N N N -3.133 8.911  9.783  5.046  1.702  -0.432 HN11 D9H 24 
D9H H2   H2   H  0 1 N N N -7.179 3.088  15.664 -4.069 2.096  1.251  H2   D9H 25 
D9H H3   H3   H  0 1 N N N -6.242 5.040  14.289 -1.737 2.882  1.203  H3   D9H 26 
D9H H5   H5   H  0 1 N N N -2.376 3.089  14.387 -0.683 -0.433 -1.285 H5   D9H 27 
D9H H15  H15  H  0 1 N N N -0.867 9.481  10.724 5.946  -0.738 0.668  H15  D9H 28 
D9H H15A H15A H  0 0 N N N -1.188 7.968  11.628 5.814  -0.933 -1.096 H15A D9H 29 
D9H H6   H6   H  0 1 N N N -3.288 1.221  15.656 -3.016 -1.213 -1.226 H6   D9H 30 
D9H H16  H16  H  0 1 N N N -1.289 8.388  8.616  8.088  -0.218 -0.539 H16  D9H 31 
D9H H16A H16A H  0 0 N N N -1.836 6.892  9.453  7.251  1.108  -1.382 H16A D9H 32 
D9H HN7  HN7  H  0 1 N N N -2.618 5.202  13.638 0.458  2.668  -0.111 HN7  D9H 33 
D9H HO17 HO17 H  0 0 N N N 0.331  6.787  8.746  8.343  1.864  0.604  HO17 D9H 34 
D9H HN1A HN1A H  0 0 N N N -5.793 -0.647 15.149 -7.077 0.363  -1.380 HN1A D9H 35 
# 
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 
D9H C6   C1   DOUB Y N 1  
D9H C2   C1   SING Y N 2  
D9H C1   S1   SING N N 3  
D9H N1   HN1  SING N N 4  
D9H N1   S1   SING N N 5  
D9H N1   HN1A SING N N 6  
D9H O1   S1   DOUB N N 7  
D9H S1   O2   DOUB N N 8  
D9H C3   C2   DOUB Y N 9  
D9H C2   H2   SING N N 10 
D9H C4   C3   SING Y N 11 
D9H H3   C3   SING N N 12 
D9H N7   C4   SING N N 13 
D9H C4   C5   DOUB Y N 14 
D9H H5   C5   SING N N 15 
D9H C5   C6   SING Y N 16 
D9H C6   H6   SING N N 17 
D9H C8   N7   SING N N 18 
D9H N7   HN7  SING N N 19 
D9H N9   C8   DOUB Y N 20 
D9H N14  C8   SING Y N 21 
D9H C10  N9   SING Y N 22 
D9H N11  C10  SING N N 23 
D9H N12  C10  DOUB Y N 24 
D9H HN11 N11  SING N N 25 
D9H C15  N11  SING N N 26 
D9H N12  C13  SING Y N 27 
D9H CL13 C13  SING N N 28 
D9H C13  N14  DOUB Y N 29 
D9H C16  C15  SING N N 30 
D9H H15  C15  SING N N 31 
D9H C15  H15A SING N N 32 
D9H H16A C16  SING N N 33 
D9H H16  C16  SING N N 34 
D9H C16  O17  SING N N 35 
D9H HO17 O17  SING N N 36 
# 
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 
D9H SMILES           ACDLabs              12.01 "Clc1nc(nc(n1)NCCO)Nc2ccc(cc2)S(=O)(=O)N"                                                                                              
D9H SMILES_CANONICAL CACTVS               3.370 "N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1"                                                                                            
D9H SMILES           CACTVS               3.370 "N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1"                                                                                            
D9H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(=O)N"                                                                                              
D9H SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(=O)N"                                                                                              
D9H InChI            InChI                1.03  "InChI=1S/C11H13ClN6O3S/c12-9-16-10(14-5-6-19)18-11(17-9)15-7-1-3-8(4-2-7)22(13,20)21/h1-4,19H,5-6H2,(H2,13,20,21)(H2,14,15,16,17,18)" 
D9H InChIKey         InChI                1.03  QZIFPRRIFLBFHT-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 
D9H "SYSTEMATIC NAME" ACDLabs              12.01 "4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide" 
D9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
D9H "Create component"     2010-04-21 RCSB 
D9H "Modify aromatic_flag" 2011-06-04 RCSB 
D9H "Modify descriptor"    2011-06-04 RCSB 
# 
