data_ADT # _chem_comp.id ADT _chem_comp.name "3'-DEOXY-3'-ACETAMIDO-THYMIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 283.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ADT _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 8RSA _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 ADT N1 N1 N 0 1 N N N 41.740 22.699 55.674 0.068 -0.361 -1.465 N1 ADT 1 ADT C2 C2 C 0 1 N N N 42.290 23.464 54.658 -0.178 0.927 -1.762 C2 ADT 2 ADT O2 O2 O 0 1 N N N 41.808 24.554 54.429 -0.516 1.691 -0.879 O2 ADT 3 ADT N3 N3 N 0 1 N N N 43.381 22.953 53.950 -0.046 1.384 -3.021 N3 ADT 4 ADT C4 C4 C 0 1 N N N 43.970 21.719 54.184 0.326 0.549 -4.012 C4 ADT 5 ADT O4 O4 O 0 1 N N N 44.919 21.363 53.492 0.441 0.961 -5.152 O4 ADT 6 ADT C5 C5 C 0 1 N N N 43.391 20.959 55.270 0.584 -0.809 -3.714 C5 ADT 7 ADT C5M C5M C 0 1 N N N 44.004 19.582 55.590 1.003 -1.763 -4.803 C5M ADT 8 ADT C6 C6 C 0 1 N N N 42.317 21.442 55.996 0.450 -1.240 -2.442 C6 ADT 9 ADT "C1'" C1* C 0 1 N N R 40.541 23.318 56.459 -0.077 -0.829 -0.085 "C1'" ADT 10 ADT "O4'" O4* O 0 1 N N N 40.339 22.444 57.607 -1.399 -0.528 0.412 "O4'" ADT 11 ADT "C4'" C4* C 0 1 N N S 38.928 21.978 57.671 -1.283 -0.558 1.853 "C4'" ADT 12 ADT "C5'" C5* C 0 1 N N N 38.963 20.520 58.155 -2.432 0.218 2.497 "C5'" ADT 13 ADT "O5'" O5* O 0 1 N N N 39.864 20.416 59.252 -3.676 -0.391 2.146 "O5'" ADT 14 ADT "C3'" C3* C 0 1 N N S 38.377 22.174 56.304 0.070 0.123 2.152 "C3'" ADT 15 ADT "N3'" N3* N 0 1 N N N 36.908 22.391 56.329 0.744 -0.540 3.271 "N3'" ADT 16 ADT "C8'" C8* C 0 1 N N N 36.254 21.944 55.249 1.591 0.155 4.055 "C8'" ADT 17 ADT "O8'" O8* O 0 1 N N N 36.902 21.480 54.292 1.795 1.330 3.835 "O8'" ADT 18 ADT "C9'" C9* C 0 1 N N N 34.758 21.985 55.269 2.284 -0.527 5.207 "C9'" ADT 19 ADT "C2'" C2* C 0 1 N N N 39.159 23.370 55.748 0.880 -0.057 0.848 "C2'" ADT 20 ADT HN3 HN3 H 0 1 N N N 43.778 23.525 53.204 -0.225 2.317 -3.217 HN3 ADT 21 ADT HM51 1HM5 H 0 0 N N N 43.557 18.996 56.427 1.055 -1.231 -5.753 HM51 ADT 22 ADT HM52 2HM5 H 0 0 N N N 44.006 18.957 54.666 1.982 -2.179 -4.566 HM52 ADT 23 ADT HM53 3HM5 H 0 0 N N N 45.098 19.700 55.767 0.275 -2.571 -4.879 HM53 ADT 24 ADT H6 H6 H 0 1 N N N 41.923 20.829 56.825 0.643 -2.274 -2.196 H6 ADT 25 ADT "H1'" H1* H 0 1 N N N 40.826 24.379 56.648 0.115 -1.900 -0.025 "H1'" ADT 26 ADT "H4'" H4* H 0 1 N N N 38.269 22.530 58.381 -1.274 -1.588 2.212 "H4'" ADT 27 ADT "H5'1" 1H5* H 0 0 N N N 37.947 20.130 58.401 -2.316 0.208 3.581 "H5'1" ADT 28 ADT "H5'2" 2H5* H 0 0 N N N 39.209 19.806 57.334 -2.419 1.248 2.141 "H5'2" ADT 29 ADT "HO5'" *HO5 H 0 0 N N N 39.885 19.514 59.551 -4.372 0.128 2.571 "HO5'" ADT 30 ADT "H3'" H3* H 0 1 N N N 38.499 21.275 55.655 -0.074 1.181 2.368 "H3'" ADT 31 ADT "HN3'" *HN3 H 0 0 N N N 36.362 22.835 57.068 0.580 -1.479 3.447 "HN3'" ADT 32 ADT "H9'1" 1H9* H 0 0 N N N 34.213 21.612 54.369 2.923 0.189 5.722 "H9'1" ADT 33 ADT "H9'2" 2H9* H 0 0 N N N 34.389 21.442 56.170 1.538 -0.914 5.901 "H9'2" ADT 34 ADT "H9'3" 3H9* H 0 0 N N N 34.423 23.024 55.495 2.890 -1.350 4.829 "H9'3" ADT 35 ADT "H2'1" 1H2* H 0 0 N N N 38.630 24.345 55.860 1.134 0.912 0.419 "H2'1" ADT 36 ADT "H2'2" 2H2* H 0 0 N N N 39.225 23.387 54.635 1.782 -0.639 1.037 "H2'2" ADT 37 # # 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 ADT N1 C2 SING N N 1 ADT N1 C6 SING N N 2 ADT N1 "C1'" SING N N 3 ADT C2 O2 DOUB N N 4 ADT C2 N3 SING N N 5 ADT N3 C4 SING N N 6 ADT N3 HN3 SING N N 7 ADT C4 O4 DOUB N N 8 ADT C4 C5 SING N N 9 ADT C5 C5M SING N N 10 ADT C5 C6 DOUB N N 11 ADT C5M HM51 SING N N 12 ADT C5M HM52 SING N N 13 ADT C5M HM53 SING N N 14 ADT C6 H6 SING N N 15 ADT "C1'" "O4'" SING N N 16 ADT "C1'" "C2'" SING N N 17 ADT "C1'" "H1'" SING N N 18 ADT "O4'" "C4'" SING N N 19 ADT "C4'" "C5'" SING N N 20 ADT "C4'" "C3'" SING N N 21 ADT "C4'" "H4'" SING N N 22 ADT "C5'" "O5'" SING N N 23 ADT "C5'" "H5'1" SING N N 24 ADT "C5'" "H5'2" SING N N 25 ADT "O5'" "HO5'" SING N N 26 ADT "C3'" "N3'" SING N N 27 ADT "C3'" "C2'" SING N N 28 ADT "C3'" "H3'" SING N N 29 ADT "N3'" "C8'" SING N N 30 ADT "N3'" "HN3'" SING N N 31 ADT "C8'" "O8'" DOUB N N 32 ADT "C8'" "C9'" SING N N 33 ADT "C9'" "H9'1" SING N N 34 ADT "C9'" "H9'2" SING N N 35 ADT "C9'" "H9'3" SING N N 36 ADT "C2'" "H2'1" SING N N 37 ADT "C2'" "H2'2" SING N N 38 # # 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 ADT SMILES ACDLabs 10.04 "O=C1NC(=O)N(C=C1C)C2OC(C(NC(=O)C)C2)CO" ADT SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C)C(=O)NC2=O" ADT SMILES CACTVS 3.341 "CC(=O)N[CH]1C[CH](O[CH]1CO)N2C=C(C)C(=O)NC2=O" ADT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C" ADT SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)NC(=O)C" ADT InChI InChI 1.03 "InChI=1S/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+,10+/m0/s1" ADT InChIKey InChI 1.03 OCWNRLPPKHGFCE-IVZWLZJFSA-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 ADT "SYSTEMATIC NAME" ACDLabs 10.04 "3'-(acetylamino)-3'-deoxythymidine" ADT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-3-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ADT "Create component" 1999-07-08 RCSB ADT "Modify descriptor" 2011-06-04 RCSB ADT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ADT _pdbx_chem_comp_synonyms.name "((((3'-DEOXY-3'-THYMIDINYL)-AMINO)CARBONYL)METHYL)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##