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 2020-05-26 _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 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" 572 InChI InChI 1.03 "InChI=1S/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 1.03 XDTHNROWHAAVPJ-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 572 "Create component" 2003-09-15 RCSB 572 "Modify descriptor" 2011-06-04 RCSB 572 "Modify synonyms" 2020-05-26 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 572 CP-166572 ? ? 2 572 "2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFONYL-1-PIPERAZINO)-PYRIMIDINE" ? ? #