data_572
# 
_chem_comp.id                                    572 
_chem_comp.name                                  4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H19 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CP-166572, 2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFONYL-1-PIPERAZINO)-PYRIMIDINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-15 
_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                        301.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     572 
_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        ? 
_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 
572 O30  O30  O 0 1 N N N 97.042  38.464 36.229 -2.244 -0.386 -5.433 O30  572 1  
572 C14  C14  C 0 1 N N N 98.352  38.759 35.796 -1.598 0.760  -4.875 C14  572 2  
572 C7   C7   C 0 1 Y N N 99.048  37.525 35.299 -0.324 0.335  -4.192 C7   572 3  
572 N4   N4   N 0 1 Y N N 100.295 37.705 34.867 -0.361 -0.004 -2.919 N4   572 4  
572 C2   C2   C 0 1 Y N N 101.034 36.644 34.390 0.744  -0.378 -2.284 C2   572 5  
572 C5   C5   C 0 1 Y N N 100.445 35.307 34.352 1.948  -0.418 -2.990 C5   572 6  
572 C6   C6   C 0 1 Y N N 99.127  35.224 34.826 1.938  -0.059 -4.324 C6   572 7  
572 N3   N3   N 0 1 Y N N 98.422  36.319 35.300 0.795  0.308  -4.886 N3   572 8  
572 N1   N1   N 0 1 N N N 102.301 36.956 33.987 0.702  -0.729 -0.944 N1   572 9  
572 C19  C19  C 0 1 N N N 102.869 38.318 34.038 -0.691 -0.579 -0.513 C19  572 10 
572 C15  C15  C 0 1 N N N 104.077 38.268 34.989 -0.818 -0.976 0.961  C15  572 11 
572 N17  N17  N 0 1 N N N 105.064 37.242 34.474 0.122  -0.159 1.744  N17  572 12 
572 S28  S28  S 0 1 N N N 106.449 37.134 35.492 -0.368 0.633  3.112  S28  572 13 
572 O25  O25  O 0 1 N N N 107.418 35.959 34.889 -1.775 0.785  2.987  O25  572 14 
572 N22  N22  N 0 1 N N N 105.841 36.755 37.095 -0.138 -0.394 4.389  N22  572 15 
572 C13  C13  C 0 1 N N N 106.057 37.777 38.084 1.136  -0.393 5.111  C13  572 16 
572 C11  C11  C 0 1 N N N 106.359 35.446 37.539 -1.210 -1.306 4.798  C11  572 17 
572 O12  O12  O 0 1 N N N 107.116 38.613 35.575 0.559  1.693  3.298  O12  572 18 
572 C16  C16  C 0 1 N N N 104.367 35.841 34.325 1.512  -0.064 1.268  C16  572 19 
572 C18  C18  C 0 1 N N N 103.240 35.913 33.469 1.495  0.271  -0.222 C18  572 20 
572 H30  H30  H 0 1 N N N 96.602  39.245 36.544 -3.053 -0.071 -5.859 H30  572 21 
572 H141 1H14 H 0 0 N N N 98.942  39.271 36.592 -2.260 1.232  -4.148 H141 572 22 
572 H142 2H14 H 0 0 N N N 98.359  39.570 35.031 -1.366 1.469  -5.669 H142 572 23 
572 H5   H5   H 0 1 N N N 100.968 34.408 33.985 2.865  -0.722 -2.506 H5   572 24 
572 H6   H6   H 0 1 N N N 98.618  34.246 34.826 2.850  -0.078 -4.902 H6   572 25 
572 H191 1H19 H 0 0 N N N 102.120 39.094 34.322 -1.330 -1.223 -1.118 H191 572 26 
572 H192 2H19 H 0 0 N N N 103.121 38.725 33.031 -1.001 0.458  -0.638 H192 572 27 
572 H151 1H15 H 0 0 N N N 103.778 38.078 36.046 -0.574 -2.031 1.079  H151 572 28 
572 H152 2H15 H 0 0 N N N 104.543 39.270 35.137 -1.836 -0.793 1.304  H152 572 29 
572 H131 1H13 H 0 0 N N N 105.637 38.748 37.732 1.100  -1.130 5.913  H131 572 30 
572 H132 2H13 H 0 0 N N N 105.671 37.536 39.102 1.943  -0.643 4.423  H132 572 31 
572 H133 3H13 H 0 0 N N N 107.139 38.041 38.135 1.313  0.595  5.534  H133 572 32 
572 H111 1H11 H 0 0 N N N 107.472 35.401 37.494 -0.877 -1.900 5.649  H111 572 33 
572 H112 2H11 H 0 0 N N N 105.973 35.205 38.557 -2.090 -0.728 5.080  H112 572 34 
572 H113 3H11 H 0 0 N N N 106.133 34.638 36.805 -1.460 -1.967 3.969  H113 572 35 
572 H161 1H16 H 0 0 N N N 104.099 35.410 35.318 2.036  0.719  1.815  H161 572 36 
572 H162 2H16 H 0 0 N N N 105.088 35.060 33.987 2.013  -1.019 1.424  H162 572 37 
572 H181 1H18 H 0 0 N N N 103.525 36.089 32.406 2.515  0.273  -0.606 H181 572 38 
572 H182 2H18 H 0 0 N N N 102.744 34.923 33.336 1.052  1.257  -0.364 H182 572 39 
# 
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 
572 O30 C14  SING N N 1  
572 O30 H30  SING N N 2  
572 C14 C7   SING N N 3  
572 C14 H141 SING N N 4  
572 C14 H142 SING N N 5  
572 C7  N4   DOUB Y N 6  
572 C7  N3   SING Y N 7  
572 N4  C2   SING Y N 8  
572 C2  C5   DOUB Y N 9  
572 C2  N1   SING N N 10 
572 C5  C6   SING Y N 11 
572 C5  H5   SING N N 12 
572 C6  N3   DOUB Y N 13 
572 C6  H6   SING N N 14 
572 N1  C19  SING N N 15 
572 N1  C18  SING N N 16 
572 C19 C15  SING N N 17 
572 C19 H191 SING N N 18 
572 C19 H192 SING N N 19 
572 C15 N17  SING N N 20 
572 C15 H151 SING N N 21 
572 C15 H152 SING N N 22 
572 N17 S28  SING N N 23 
572 N17 C16  SING N N 24 
572 S28 O25  DOUB N N 25 
572 S28 N22  SING N N 26 
572 S28 O12  DOUB N N 27 
572 N22 C13  SING N N 28 
572 N22 C11  SING N N 29 
572 C13 H131 SING N N 30 
572 C13 H132 SING N N 31 
572 C13 H133 SING N N 32 
572 C11 H111 SING N N 33 
572 C11 H112 SING N N 34 
572 C11 H113 SING N N 35 
572 C16 C18  SING N N 36 
572 C16 H161 SING N N 37 
572 C16 H162 SING N N 38 
572 C18 H181 SING N N 39 
572 C18 H182 SING N N 40 
# 
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 
572 SMILES           ACDLabs              10.04 O=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C                                                               
572 InChI            InChI                1.02b InChI=1/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3 
572 InChIKey         InChI                1.02b XDTHNROWHAAVPJ-UHFFFAOYAL                                                                          
572 SMILES_CANONICAL CACTVS               3.341 CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2                                                             
572 SMILES           CACTVS               3.341 CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2                                                             
572 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO                                                               
572 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO                                                               
# 
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 
572 "SYSTEMATIC NAME" ACDLabs              10.04 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide  
572 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethyl-piperazine-1-sulfonamide 
# 
