data_YBT
# 
_chem_comp.id                                    YBT 
_chem_comp.name                                  "BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDROXYMETHYL)METHANE YTTRIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H19 N O5 Y" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        298.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YBT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_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 
YBT Y1  Y1  Y 0 1 N N N 40.039 39.599 7.214 ? ? ? Y1  YBT 1  
YBT O1  O1  O 0 1 N N N 40.765 39.708 4.938 ? ? ? O1  YBT 2  
YBT O2  O2  O 0 1 N N N 38.429 38.547 5.829 ? ? ? O2  YBT 3  
YBT O3  O3  O 0 1 N N N 38.182 42.426 2.816 ? ? ? O3  YBT 4  
YBT O4  O4  O 0 1 N N R 38.134 40.481 8.313 ? ? ? O4  YBT 5  
YBT O5  O5  O 0 1 N N R 40.983 41.768 7.324 ? ? ? O5  YBT 6  
YBT N1  N1  N 0 1 N N N 38.644 41.337 5.718 ? ? ? N1  YBT 7  
YBT C1  C1  C 0 1 N N N 38.510 40.526 4.365 ? ? ? C1  YBT 8  
YBT C2  C2  C 0 1 N N N 39.879 40.135 3.837 ? ? ? C2  YBT 9  
YBT C3  C3  C 0 1 N N N 37.765 39.185 4.708 ? ? ? C3  YBT 10 
YBT C4  C4  C 0 1 N N N 37.648 41.170 3.252 ? ? ? C4  YBT 11 
YBT C5  C5  C 0 1 N N N 37.329 41.733 6.390 ? ? ? C5  YBT 12 
YBT C6  C6  C 0 1 N N N 36.946 40.842 7.535 ? ? ? C6  YBT 13 
YBT C7  C7  C 0 1 N N N 39.519 42.592 5.600 ? ? ? C7  YBT 14 
YBT C8  C8  C 0 1 N N N 40.212 42.925 6.908 ? ? ? C8  YBT 15 
YBT HO1 HO1 H 0 1 N N N 41.621 39.463 4.607 ? ? ? HO1 YBT 16 
YBT HO2 HO2 H 0 1 N N N 38.885 37.805 5.449 ? ? ? HO2 YBT 17 
YBT HO3 HO3 H 0 1 N N N 37.807 43.292 2.707 ? ? ? HO3 YBT 18 
YBT HO4 HO4 H 0 1 N N N 37.854 39.816 8.931 ? ? ? HO4 YBT 19 
YBT HO5 HO5 H 0 1 N N N 41.200 41.913 8.237 ? ? ? HO5 YBT 20 
YBT H21 1H2 H 0 1 N N N 40.336 40.952 3.233 ? ? ? H21 YBT 21 
YBT H22 2H2 H 0 1 N N N 39.807 39.357 3.040 ? ? ? H22 YBT 22 
YBT H31 1H3 H 0 1 N N N 37.679 38.509 3.825 ? ? ? H31 YBT 23 
YBT H32 2H3 H 0 1 N N N 36.676 39.339 4.892 ? ? ? H32 YBT 24 
YBT H41 1H4 H 0 1 N N N 36.584 41.272 3.572 ? ? ? H41 YBT 25 
YBT H42 2H4 H 0 1 N N N 37.507 40.471 2.394 ? ? ? H42 YBT 26 
YBT H51 1H5 H 0 1 N N N 37.357 42.799 6.713 ? ? ? H51 YBT 27 
YBT H52 2H5 H 0 1 N N N 36.504 41.787 5.640 ? ? ? H52 YBT 28 
YBT H61 1H6 H 0 1 N N N 36.382 39.942 7.193 ? ? ? H61 YBT 29 
YBT H62 2H6 H 0 1 N N N 36.153 41.299 8.172 ? ? ? H62 YBT 30 
YBT H71 1H7 H 0 1 N N N 40.252 42.497 4.765 ? ? ? H71 YBT 31 
YBT H72 2H7 H 0 1 N N N 38.932 43.460 5.220 ? ? ? H72 YBT 32 
YBT H81 1H8 H 0 1 N N N 39.501 43.271 7.693 ? ? ? H81 YBT 33 
YBT H82 2H8 H 0 1 N N N 40.829 43.851 6.842 ? ? ? H82 YBT 34 
# 
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 
YBT Y1 O1  SING N N 1  
YBT Y1 O2  SING N N 2  
YBT Y1 O4  SING N N 3  
YBT Y1 O5  SING N N 4  
YBT Y1 N1  SING N N 5  
YBT O1 C2  SING N N 6  
YBT O1 HO1 SING N N 7  
YBT O2 C3  SING N N 8  
YBT O2 HO2 SING N N 9  
YBT O3 C4  SING N N 10 
YBT O3 HO3 SING N N 11 
YBT O4 C6  SING N N 12 
YBT O4 HO4 SING N N 13 
YBT O5 C8  SING N N 14 
YBT O5 HO5 SING N N 15 
YBT N1 C1  SING N N 16 
YBT N1 C5  SING N N 17 
YBT N1 C7  SING N N 18 
YBT C1 C2  SING N N 19 
YBT C1 C3  SING N N 20 
YBT C1 C4  SING N N 21 
YBT C2 H21 SING N N 22 
YBT C2 H22 SING N N 23 
YBT C3 H31 SING N N 24 
YBT C3 H32 SING N N 25 
YBT C4 H41 SING N N 26 
YBT C4 H42 SING N N 27 
YBT C5 C6  SING N N 28 
YBT C5 H51 SING N N 29 
YBT C5 H52 SING N N 30 
YBT C6 H61 SING N N 31 
YBT C6 H62 SING N N 32 
YBT C7 C8  SING N N 33 
YBT C7 H71 SING N N 34 
YBT C7 H72 SING N N 35 
YBT C8 H81 SING N N 36 
YBT C8 H82 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 
YBT InChI            InChI                1.02b InChI=1/C8H19NO5.Y/c10-3-1-9(2-4-11)8(5-12,6-13)7-14;/h10-14H,1-7H2;/rC8H19NO5Y/c10-5-8-6-13-15(14-7-8)9(8,1-3-11-15)2-4-12-15/h10-14H,1-7H2 
YBT InChIKey         InChI                1.02b KSJVCBJVYSTBHB-UXIAQZODAR                                                                                                                    
YBT SMILES_CANONICAL CACTVS               3.341 [Y]|1|2|3|4|OCCN|1(CCO|2)C(CO|3)(CO|4)CO                                                                                                     
YBT SMILES           CACTVS               3.341 [Y]|1|2|3|4|OCCN|1(CCO|2)C(CO|3)(CO|4)CO                                                                                                     
YBT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1C[O@@H][Y]234[N]1(CC[O@@H]2)C(C[OH]3)(C[O@@H]4)CO                                                                                          
YBT SMILES           "OpenEye OEToolkits" 1.5.0 C1C[OH][Y]234[N]1(CC[OH]2)C(C[OH]3)(C[OH]4)CO                                                                                                
# 
