data_LTT
# 
_chem_comp.id                                    LTT 
_chem_comp.name                                  4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL]PYRIMIDIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
;(-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE; TROXACITABINE; TROXATYL
;
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-26 
_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                        213.191 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LTT 
_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        2NO9 
_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 
LTT O1   O1   O 0 1 N N N 38.761 93.941 92.307 3.328  1.391  -1.908 O1   LTT 1  
LTT C1   C1   C 0 1 Y N N 37.609 93.529 92.349 2.274  2.027  -1.949 C1   LTT 2  
LTT N2   N2   N 0 1 Y N N 37.318 92.249 92.088 1.934  2.738  -3.087 N2   LTT 3  
LTT C3   C3   C 0 1 Y N N 36.024 91.859 92.138 0.820  3.420  -3.150 C3   LTT 4  
LTT N3   N3   N 0 1 N N N 35.727 90.572 91.900 0.501  4.119  -4.290 N3   LTT 5  
LTT C5   C5   C 0 1 Y N N 35.000 92.744 92.463 -0.132 3.465  -2.009 C5   LTT 6  
LTT C7   C7   C 0 1 Y N N 35.343 94.066 92.741 0.213  2.775  -0.923 C7   LTT 7  
LTT N1   N1   N 0 1 Y N N 36.624 94.458 92.682 1.386  2.058  -0.859 N1   LTT 8  
LTT C4   C4   C 0 1 N N S 37.048 95.843 92.926 1.670  1.349  0.350  C4   LTT 9  
LTT O3   O3   O 0 1 N N N 35.881 96.618 93.129 1.105  2.039  1.463  O3   LTT 10 
LTT C2   C2   C 0 1 N N S 36.000 97.317 94.363 0.830  1.010  2.422  C2   LTT 11 
LTT C8   C8   C 0 1 N N N 34.653 97.452 95.069 -0.566 1.208  2.983  C8   LTT 12 
LTT O4   O4   O 0 1 N N N 33.708 98.060 94.165 -0.639 2.485  3.598  O4   LTT 13 
LTT O2   O2   O 0 1 N N N 36.974 96.628 95.149 0.930  -0.279 1.805  O2   LTT 14 
LTT C6   C6   C 0 1 N N N 37.846 95.967 94.232 1.018  -0.009 0.408  C6   LTT 15 
LTT HN31 1HN3 H 0 0 N N N 36.563 90.059 91.708 0.462  5.108  -4.235 HN31 LTT 16 
LTT HN32 2HN3 H 0 0 N N N 34.806 90.184 91.913 0.323  3.604  -5.119 HN32 LTT 17 
LTT H5   H5   H 0 1 N N N 33.971 92.416 92.499 -1.048 4.035  -2.080 H5   LTT 18 
LTT H7   H7   H 0 1 N N N 34.574 94.777 93.005 -0.423 2.754  -0.046 H7   LTT 19 
LTT H4   H4   H 0 1 N N N 37.660 96.168 92.072 2.755  1.294  0.486  H4   LTT 20 
LTT H2   H2   H 0 1 N N N 36.332 98.352 94.193 1.570  1.069  3.227  H2   LTT 21 
LTT H81  1H8  H 0 1 N N N 34.766 98.082 95.964 -0.788 0.442  3.731  H81  LTT 22 
LTT H82  2H8  H 0 1 N N N 34.291 96.458 95.372 -1.310 1.157  2.184  H82  LTT 23 
LTT HO4  HO4  H 0 1 N N N 32.881 98.194 94.613 -1.575 2.745  3.597  HO4  LTT 24 
LTT H61  1H6  H 0 1 N N N 38.133 94.975 94.611 -0.000 0.000  0.000  H61  LTT 25 
LTT H62  2H6  H 0 1 N N N 38.782 96.526 94.085 1.592  -0.787 -0.102 H62  LTT 26 
# 
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 
LTT O1 C1   DOUB N N 1  
LTT C1 N2   SING Y N 2  
LTT C1 N1   SING Y N 3  
LTT N2 C3   DOUB Y N 4  
LTT C3 N3   SING N N 5  
LTT C3 C5   SING Y N 6  
LTT N3 HN31 SING N N 7  
LTT N3 HN32 SING N N 8  
LTT C5 C7   DOUB Y N 9  
LTT C5 H5   SING N N 10 
LTT C7 N1   SING Y N 11 
LTT C7 H7   SING N N 12 
LTT N1 C4   SING N N 13 
LTT C4 O3   SING N N 14 
LTT C4 C6   SING N N 15 
LTT C4 H4   SING N N 16 
LTT O3 C2   SING N N 17 
LTT C2 C8   SING N N 18 
LTT C2 O2   SING N N 19 
LTT C2 H2   SING N N 20 
LTT C8 O4   SING N N 21 
LTT C8 H81  SING N N 22 
LTT C8 H82  SING N N 23 
LTT O4 HO4  SING N N 24 
LTT O2 C6   SING N N 25 
LTT C6 H61  SING N N 26 
LTT C6 H62  SING N N 27 
# 
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 
LTT SMILES           ACDLabs              10.04 O=C1N=C(N)C=CN1C2OC(OC2)CO                                                                                     
LTT InChI            InChI                1.02b InChI=1/C8H11N3O4/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m0/s1/f/h9H2 
LTT InChIKey         InChI                1.02b RXRGZNYSEHTMHC-IUUSQQTODX                                                                                      
LTT SMILES_CANONICAL CACTVS               3.341 NC1=NC(=O)N(C=C1)[C@@H]2CO[C@H](CO)O2                                                                          
LTT SMILES           CACTVS               3.341 NC1=NC(=O)N(C=C1)[CH]2CO[CH](CO)O2                                                                             
LTT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H](O[C@H](O1)CO)N2C=CC(=NC2=O)N                                                                           
LTT SMILES           "OpenEye OEToolkits" 1.5.0 C1C(OC(O1)CO)N2C=CC(=NC2=O)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 
LTT "SYSTEMATIC NAME" ACDLabs              10.04 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2(1H)-one 
LTT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one     
# 
