data_LLT # _chem_comp.id LLT _chem_comp.name L-deoxythymidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;L-thymidine; beta-L-thymidine; L-dT; 2'-deoxy-L-thymidine; 1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-04 _chem_comp.pdbx_modified_date 2020-05-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 242.229 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LLT _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 3HP1 _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 LLT O4 O4 O 0 1 N N N 62.721 33.040 17.468 -4.578 0.297 0.359 O4 LLT 1 LLT C4 C4 C 0 1 N N N 64.018 33.245 17.818 -3.392 0.117 0.145 C4 LLT 2 LLT C5 C5 C 0 1 N N N 64.422 34.504 18.209 -2.495 1.212 0.134 C5 LLT 3 LLT C7 C7 C 0 1 N N N 63.451 35.646 18.251 -2.994 2.612 0.384 C7 LLT 4 LLT C6 C6 C 0 1 N N N 65.747 34.696 18.574 -1.185 0.985 -0.105 C6 LLT 5 LLT N3 N3 N 0 1 N N N 64.906 32.230 17.790 -2.922 -1.127 -0.076 N3 LLT 6 LLT C2 C2 C 0 1 N N N 66.194 32.463 18.123 -1.611 -1.324 -0.311 C2 LLT 7 LLT O2 O2 O 0 1 N N N 67.061 31.422 18.085 -1.201 -2.452 -0.509 O2 LLT 8 LLT N1 N1 N 0 1 N N N 66.615 33.673 18.518 -0.748 -0.292 -0.330 N1 LLT 9 LLT "C1'" C1* C 0 1 N N S 67.995 33.920 18.912 0.672 -0.538 -0.589 C1* LLT 10 LLT "O4'" O4* O 0 1 N N N 68.307 35.327 18.883 1.427 0.686 -0.457 O4* LLT 11 LLT "C4'" C4* C 0 1 N N S 69.251 35.673 19.901 2.792 0.270 -0.235 C4* LLT 12 LLT "C5'" C5* C 0 1 N N N 68.779 36.917 20.640 3.593 1.399 0.417 C5* LLT 13 LLT "O5'" O5* O 0 1 N N N 69.221 38.106 19.941 3.716 2.487 -0.501 O5* LLT 14 LLT "C3'" C3* C 0 1 N N R 69.353 34.464 20.816 2.685 -0.937 0.724 C3* LLT 15 LLT "O3'" O3* O 0 1 N N N 70.629 33.857 20.568 3.663 -1.926 0.394 O3* LLT 16 LLT "C2'" C2* C 0 1 N N N 68.230 33.530 20.374 1.259 -1.481 0.485 C2* LLT 17 LLT H7 H7 H 0 1 N N N 63.213 35.888 19.297 -4.070 2.588 0.555 H7 LLT 18 LLT H7A H7A H 0 1 N N N 63.898 36.525 17.764 -2.496 3.023 1.262 H7A LLT 19 LLT H7B H7B H 0 1 N N N 62.529 35.363 17.722 -2.777 3.236 -0.483 H7B LLT 20 LLT H6 H6 H 0 1 N N N 66.080 35.669 18.903 -0.486 1.808 -0.118 H6 LLT 21 LLT HN3 HN3 H 0 1 N N N 64.613 31.312 17.525 -3.530 -1.882 -0.066 HN3 LLT 22 LLT "H1'" H1* H 0 1 N N N 68.607 33.336 18.209 0.808 -0.964 -1.583 H1* LLT 23 LLT "H4'" H4* H 0 1 N N N 70.242 35.914 19.488 3.255 -0.030 -1.175 H4* LLT 24 LLT "H5'" H5* H 0 1 N N N 67.680 36.914 20.693 3.079 1.738 1.316 H5* LLT 25 LLT "H5'A" H5*A H 0 0 N N N 69.202 36.916 21.655 4.585 1.033 0.682 H5*A LLT 26 LLT "HO5'" HO5* H 0 0 N N N 69.318 38.820 20.560 4.214 3.240 -0.154 HO5* LLT 27 LLT "H3'" H3* H 0 1 N N N 69.266 34.705 21.886 2.803 -0.614 1.758 H3* LLT 28 LLT "HO3'" HO3* H 0 0 N N N 70.740 33.723 19.634 3.641 -2.706 0.965 HO3* LLT 29 LLT "H2'" H2* H 0 1 N N N 67.324 33.674 20.980 0.672 -1.427 1.402 H2* LLT 30 LLT "H2'A" H2*A H 0 0 N N N 68.487 32.467 20.495 1.298 -2.505 0.115 H2*A LLT 31 # 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 LLT O4 C4 DOUB N N 1 LLT N3 C4 SING N N 2 LLT C4 C5 SING N N 3 LLT C5 C7 SING N N 4 LLT C5 C6 DOUB N N 5 LLT C7 H7 SING N N 6 LLT C7 H7A SING N N 7 LLT C7 H7B SING N N 8 LLT N1 C6 SING N N 9 LLT C6 H6 SING N N 10 LLT N3 C2 SING N N 11 LLT N3 HN3 SING N N 12 LLT O2 C2 DOUB N N 13 LLT C2 N1 SING N N 14 LLT N1 "C1'" SING N N 15 LLT "O4'" "C1'" SING N N 16 LLT "C1'" "C2'" SING N N 17 LLT "C1'" "H1'" SING N N 18 LLT "O4'" "C4'" SING N N 19 LLT "C4'" "C5'" SING N N 20 LLT "C4'" "C3'" SING N N 21 LLT "C4'" "H4'" SING N N 22 LLT "O5'" "C5'" SING N N 23 LLT "C5'" "H5'" SING N N 24 LLT "C5'" "H5'A" SING N N 25 LLT "O5'" "HO5'" SING N N 26 LLT "C2'" "C3'" SING N N 27 LLT "O3'" "C3'" SING N N 28 LLT "C3'" "H3'" SING N N 29 LLT "O3'" "HO3'" SING N N 30 LLT "C2'" "H2'" SING N N 31 LLT "C2'" "H2'A" 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 LLT SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO" LLT SMILES_CANONICAL CACTVS 3.341 "CC1=CN([C@@H]2C[C@@H](O)[C@H](CO)O2)C(=O)NC1=O" LLT SMILES CACTVS 3.341 "CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O" LLT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O" LLT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O" LLT InChI InChI 1.03 "InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1" LLT InChIKey InChI 1.03 IQFYYKKMVGJFEH-CSMHCCOUSA-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 LLT "SYSTEMATIC NAME" ACDLabs 10.04 "1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" LLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LLT "Create component" 2009-06-04 RCSB LLT "Modify descriptor" 2011-06-04 RCSB LLT "Modify synonyms" 2020-05-27 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 LLT L-thymidine ? ? 2 LLT beta-L-thymidine ? ? 3 LLT L-dT ? ? 4 LLT "2'-deoxy-L-thymidine" ? ? 5 LLT "1-(2-deoxy-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" ? ? #