data_148
# 
_chem_comp.id                                    148 
_chem_comp.name                                  2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H19 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      BTB 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        209.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     148 
_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        1JZ3 
_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 
148 O1  O1  O 0 1 N N N -17.243 -29.955 -23.729 2.427  0.128  0.095  O1  148 1  
148 O2  O2  O 0 1 N N N -15.463 -27.861 -22.582 -2.052 -1.599 0.615  O2  148 2  
148 O3  O3  O 0 1 N N N -16.517 -25.501 -25.272 1.158  -0.892 -1.863 O3  148 3  
148 O4  O4  O 0 1 N N N -14.404 -30.082 -26.845 -0.105 0.366  3.022  O4  148 4  
148 O5  O5  O 0 1 N N N -17.821 -30.235 -27.555 -1.562 1.112  -2.786 O5  148 5  
148 N1  N1  N 0 1 N N N -16.770 -28.426 -25.992 -0.351 0.669  -0.071 N1  148 6  
148 C1  C1  C 0 1 N N N -16.779 -27.796 -24.605 0.151  -0.653 0.321  C1  148 7  
148 C2  C2  C 0 1 N N N -17.628 -28.572 -23.656 1.515  -0.500 0.998  C2  148 8  
148 C3  C3  C 0 1 N N N -15.328 -27.767 -24.040 -0.831 -1.304 1.296  C3  148 9  
148 C4  C4  C 0 1 N N N -17.310 -26.368 -24.506 0.296  -1.534 -0.921 C4  148 10 
148 C5  C5  C 0 1 N N N -15.633 -27.953 -26.874 0.092  1.613  0.961  C5  148 11 
148 C6  C6  C 0 1 N N N -15.036 -29.057 -27.711 -0.720 1.391  2.239  C6  148 12 
148 C7  C7  C 0 1 N N N -18.076 -28.104 -26.633 0.349  1.037  -1.309 C7  148 13 
148 C8  C8  C 0 1 N N N -18.167 -28.877 -27.925 -0.357 0.396  -2.505 C8  148 14 
148 HO1 HO1 H 0 1 N N N -17.783 -30.449 -23.124 3.271  0.206  0.560  HO1 148 15 
148 HO2 HO2 H 0 1 N N N -14.577 -27.843 -22.237 -2.643 -2.007 1.263  HO2 148 16 
148 HO3 HO3 H 0 1 N N N -16.847 -24.612 -25.210 1.161  -1.441 -2.659 HO3 148 17 
148 HO4 HO4 H 0 1 N N N -14.028 -30.777 -27.372 -0.599 0.314  3.851  HO4 148 18 
148 HO5 HO5 H 0 1 N N N -17.878 -30.721 -28.368 -1.975 0.677  -3.544 HO5 148 19 
148 H21 1H2 H 0 1 N N N -18.718 -28.420 -23.834 1.409  0.113  1.893  H21 148 20 
148 H22 2H2 H 0 1 N N N -17.586 -28.169 -22.616 1.896  -1.483 1.274  H22 148 21 
148 H31 1H3 H 0 1 N N N -14.736 -26.884 -24.376 -0.400 -2.227 1.684  H31 148 22 
148 H32 2H3 H 0 1 N N N -14.663 -28.548 -24.477 -1.031 -0.621 2.121  H32 148 23 
148 H41 1H4 H 0 1 N N N -17.395 -26.028 -23.447 0.720  -2.497 -0.637 H41 148 24 
148 H42 2H4 H 0 1 N N N -18.387 -26.304 -24.786 -0.683 -1.688 -1.373 H42 148 25 
148 H51 1H5 H 0 1 N N N -15.955 -27.098 -27.513 -0.057 2.634  0.609  H51 148 26 
148 H52 2H5 H 0 1 N N N -14.847 -27.442 -26.270 1.149  1.452  1.171  H52 148 27 
148 H61 1H6 H 0 1 N N N -14.323 -28.661 -28.472 -1.734 1.088  1.976  H61 148 28 
148 H62 2H6 H 0 1 N N N -15.786 -29.504 -28.403 -0.754 2.316  2.813  H62 148 29 
148 H71 1H7 H 0 1 N N N -18.944 -28.289 -25.958 0.343  2.121  -1.421 H71 148 30 
148 H72 2H7 H 0 1 N N N -18.227 -27.008 -26.775 1.378  0.682  -1.262 H72 148 31 
148 H81 1H8 H 0 1 N N N -17.548 -28.457 -28.752 0.297  0.432  -3.376 H81 148 32 
148 H82 2H8 H 0 1 N N N -19.148 -28.781 -28.445 -0.597 -0.640 -2.273 H82 148 33 
# 
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 
148 O1 C2  SING N N 1  
148 O1 HO1 SING N N 2  
148 O2 C3  SING N N 3  
148 O2 HO2 SING N N 4  
148 O3 C4  SING N N 5  
148 O3 HO3 SING N N 6  
148 O4 C6  SING N N 7  
148 O4 HO4 SING N N 8  
148 O5 C8  SING N N 9  
148 O5 HO5 SING N N 10 
148 N1 C1  SING N N 11 
148 N1 C5  SING N N 12 
148 N1 C7  SING N N 13 
148 C1 C2  SING N N 14 
148 C1 C3  SING N N 15 
148 C1 C4  SING N N 16 
148 C2 H21 SING N N 17 
148 C2 H22 SING N N 18 
148 C3 H31 SING N N 19 
148 C3 H32 SING N N 20 
148 C4 H41 SING N N 21 
148 C4 H42 SING N N 22 
148 C5 C6  SING N N 23 
148 C5 H51 SING N N 24 
148 C5 H52 SING N N 25 
148 C6 H61 SING N N 26 
148 C6 H62 SING N N 27 
148 C7 C8  SING N N 28 
148 C7 H71 SING N N 29 
148 C7 H72 SING N N 30 
148 C8 H81 SING N N 31 
148 C8 H82 SING N N 32 
# 
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 
148 SMILES           ACDLabs              10.04 OCCN(C(CO)(CO)CO)CCO                                             
148 InChI            InChI                1.02b InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2 
148 InChIKey         InChI                1.02b OWMVSZAMULFTJU-UHFFFAOYAD                                        
148 SMILES_CANONICAL CACTVS               3.341 OCCN(CCO)C(CO)(CO)CO                                             
148 SMILES           CACTVS               3.341 OCCN(CCO)C(CO)(CO)CO                                             
148 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CO)N(CCO)C(CO)(CO)CO                                           
148 SMILES           "OpenEye OEToolkits" 1.5.0 C(CO)N(CCO)C(CO)(CO)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 
148 "SYSTEMATIC NAME" ACDLabs              10.04 2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol 
148 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)propane-1,3-diol 
# 
