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 2020-06-17 _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 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" LTT InChI InChI 1.03 "InChI=1S/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" LTT InChIKey InChI 1.03 RXRGZNYSEHTMHC-BQBZGAKWSA-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTT "Create component" 2006-10-26 RCSB LTT "Modify descriptor" 2011-06-04 RCSB LTT "Modify synonyms" 2020-06-05 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 LTT "(-)-L-2',3'-DIDEOXY-3'-OXACYTIDINE" ? ? 2 LTT TROXACITABINE ? ? 3 LTT TROXATYL ? ? ##