data_250
# 
_chem_comp.id                                    250 
_chem_comp.name                                  "(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H20 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        268.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     250 
_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        2R4T 
_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 
250 O1  O1  O 0 1 N N N 4.571 -38.601 -49.368 4.416  -0.270 1.203  O1  250 1  
250 S1  S1  S 0 1 N N N 4.056 -37.354 -48.767 4.077  0.451  0.026  S1  250 2  
250 O2  O2  O 0 1 N N N 3.776 -36.384 -49.850 3.833  1.850  0.069  O2  250 3  
250 O3  O3  O 0 1 N N N 2.815 -37.648 -48.015 5.302  0.311  -0.866 O3  250 4  
250 C1  C1  C 0 1 N N N 5.160 -36.655 -47.732 2.756  -0.398 -0.882 C1  250 5  
250 C2  C2  C 0 1 N N R 5.656 -37.597 -46.629 1.457  -0.326 -0.079 C2  250 6  
250 O4  O4  O 0 1 N N N 5.932 -38.908 -47.148 1.645  -0.958 1.189  O4  250 7  
250 C3  C3  C 0 1 N N N 4.682 -37.667 -45.451 0.343  -1.042 -0.845 C3  250 8  
250 N1  N1  N 0 1 N N N 5.550 -38.012 -44.333 -0.930 -0.871 -0.132 N1  250 9  
250 C7  C7  C 0 1 N N N 5.319 -39.227 -43.546 -1.354 0.537  -0.141 C7  250 10 
250 C6  C6  C 0 1 N N N 5.836 -39.009 -42.119 -2.639 0.686  0.677  C6  250 11 
250 N2  N2  N 0 1 N N N 7.175 -38.427 -42.209 -3.682 -0.178 0.107  N2  250 12 
250 C5  C5  C 0 1 N N N 7.734 -38.084 -43.499 -3.259 -1.586 0.116  C5  250 13 
250 C4  C4  C 0 1 N N N 6.673 -37.138 -44.040 -1.974 -1.735 -0.702 C4  250 14 
250 C8  C8  C 0 1 N N N 7.965 -38.144 -41.017 -4.955 -0.007 0.819  C8  250 15 
250 C9  C9  C 0 1 N N N 7.465 -39.102 -39.947 -5.604 1.311  0.393  C9  250 16 
250 O5  O5  O 0 1 N N N 8.570 -39.892 -39.507 -5.945 1.248  -0.993 O5  250 17 
250 HO3 HO3 H 0 1 N N N 3.013 -37.711 -47.088 6.100  0.723  -0.506 HO3 250 18 
250 H11 1H1 H 0 1 N N N 6.030 -36.337 -48.325 2.613  0.083  -1.849 H11 250 19 
250 H12 2H1 H 0 1 N N N 4.651 -35.816 -47.235 3.032  -1.442 -1.034 H12 250 20 
250 H2  H2  H 0 1 N N N 6.598 -37.175 -46.248 1.180  0.717  0.073  H2  250 21 
250 HO4 HO4 H 0 1 N N N 5.993 -38.868 -48.095 1.893  -1.890 1.131  HO4 250 22 
250 H31 1H3 H 0 1 N N N 4.170 -36.707 -45.288 0.259  -0.618 -1.845 H31 250 23 
250 H32 2H3 H 0 1 N N N 3.868 -38.390 -45.606 0.577  -2.104 -0.919 H32 250 24 
250 H71 1H7 H 0 1 N N N 4.242 -39.448 -43.518 -0.570 1.155  0.297  H71 250 25 
250 H72 2H7 H 0 1 N N N 5.851 -40.072 -44.007 -1.537 0.855  -1.168 H72 250 26 
250 H61 1H6 H 0 1 N N N 5.165 -38.327 -41.576 -2.448 0.393  1.709  H61 250 27 
250 H62 2H6 H 0 1 N N N 5.870 -39.964 -41.575 -2.970 1.724  0.648  H62 250 28 
250 H51 1H5 H 0 1 N N N 7.874 -38.966 -44.141 -3.076 -1.904 1.142  H51 250 29 
250 H52 2H5 H 0 1 N N N 8.741 -37.645 -43.448 -4.043 -2.204 -0.322 H52 250 30 
250 H41 1H4 H 0 1 N N N 7.022 -36.616 -44.943 -2.164 -1.442 -1.735 H41 250 31 
250 H42 2H4 H 0 1 N N N 6.415 -36.339 -43.329 -1.642 -2.773 -0.673 H42 250 32 
250 H81 1H8 H 0 1 N N N 9.035 -38.306 -41.213 -5.621 -0.835 0.577  H81 250 33 
250 H82 2H8 H 0 1 N N N 7.855 -37.096 -40.701 -4.771 0.009  1.894  H82 250 34 
250 H91 1H9 H 0 1 N N N 7.049 -38.535 -39.101 -6.506 1.479  0.982  H91 250 35 
250 H92 2H9 H 0 1 N N N 6.674 -39.748 -40.355 -4.905 2.131  0.558  H92 250 36 
250 HO5 HO5 H 0 1 N N N 9.147 -40.067 -40.241 -6.362 2.052  -1.332 HO5 250 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 
250 O2 S1  DOUB N N 1  
250 O1 S1  DOUB N N 2  
250 S1 O3  SING N N 3  
250 S1 C1  SING N N 4  
250 C1 C2  SING N N 5  
250 O4 C2  SING N N 6  
250 C2 C3  SING N N 7  
250 C3 N1  SING N N 8  
250 N1 C4  SING N N 9  
250 N1 C7  SING N N 10 
250 C4 C5  SING N N 11 
250 C7 C6  SING N N 12 
250 C5 N2  SING N N 13 
250 N2 C6  SING N N 14 
250 N2 C8  SING N N 15 
250 C8 C9  SING N N 16 
250 C9 O5  SING N N 17 
250 O3 HO3 SING N N 18 
250 C1 H11 SING N N 19 
250 C1 H12 SING N N 20 
250 C2 H2  SING N N 21 
250 O4 HO4 SING N N 22 
250 C3 H31 SING N N 23 
250 C3 H32 SING N N 24 
250 C7 H71 SING N N 25 
250 C7 H72 SING N N 26 
250 C6 H61 SING N N 27 
250 C6 H62 SING N N 28 
250 C5 H51 SING N N 29 
250 C5 H52 SING N N 30 
250 C4 H41 SING N N 31 
250 C4 H42 SING N N 32 
250 C8 H81 SING N N 33 
250 C8 H82 SING N N 34 
250 C9 H91 SING N N 35 
250 C9 H92 SING N N 36 
250 O5 HO5 SING N N 37 
# 
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 
250 SMILES           ACDLabs              10.04 O=S(=O)(O)CC(O)CN1CCN(CCO)CC1                                                                                  
250 InChI            InChI                1.02b InChI=1/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)/t9-/m1/s1/f/h14H 
250 InChIKey         InChI                1.02b GIZQLVPDAOBAFN-LBZSZPPHDD                                                                                      
250 SMILES_CANONICAL CACTVS               3.341 OCCN1CCN(CC1)C[C@@H](O)C[S](O)(=O)=O                                                                           
250 SMILES           CACTVS               3.341 OCCN1CCN(CC1)C[CH](O)C[S](O)(=O)=O                                                                             
250 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CN(CCN1CCO)C[C@H](CS(=O)(=O)O)O                                                                              
250 SMILES           "OpenEye OEToolkits" 1.5.0 C1CN(CCN1CCO)CC(CS(=O)(=O)O)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 
250 "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" 
250 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid" 
# 
