data_1TL # _chem_comp.id 1TL _chem_comp.name "1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H15 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-11 _chem_comp.pdbx_modified_date 2012-06-15 _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 350.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1TL _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 3UKC _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 1TL P P P 0 1 N N N 10.481 4.546 2.363 4.186 1.122 0.169 P 1TL 1 1TL N1 N1 N 0 1 N N N 6.215 6.093 5.515 -2.554 0.163 0.385 N1 1TL 2 1TL C2 C2 C 0 1 N N N 5.220 6.286 6.409 -3.801 -0.146 0.785 C2 1TL 3 1TL O2 O2 O 0 1 N N N 4.343 7.303 6.282 -3.982 -1.127 1.480 O2 1TL 4 1TL N3 N3 N 0 1 N N N 5.067 5.480 7.468 -4.851 0.616 0.427 N3 1TL 5 1TL C4 C4 C 0 1 N N N 5.930 4.459 7.679 -4.667 1.708 -0.344 C4 1TL 6 1TL O4 O4 O 0 1 N N N 5.731 3.710 8.655 -5.616 2.398 -0.668 O4 1TL 7 1TL C5 C5 C 0 1 N N N 6.931 4.174 6.734 -3.360 2.044 -0.772 C5 1TL 8 1TL C6 C6 C 0 1 N N N 7.066 5.051 5.649 -2.325 1.262 -0.397 C6 1TL 9 1TL "C1'" "C1'" C 0 1 N N R 6.249 6.992 4.370 -1.430 -0.682 0.797 "C1'" 1TL 10 1TL "C2'" "C2'" C 0 1 N N R 7.040 8.284 4.633 -1.270 -1.885 -0.186 "C2'" 1TL 11 1TL O2A O2A O 0 1 N N N 6.801 9.148 3.517 -0.331 -2.766 0.494 O2A 1TL 12 1TL "C3'" "C3'" C 0 1 N N S 8.448 7.832 4.353 -0.354 -1.202 -1.265 "C3'" 1TL 13 1TL "O3'" "O3'" O 0 1 N N N 9.340 8.975 4.345 0.217 -2.144 -2.175 "O3'" 1TL 14 1TL "C4'" "C4'" C 0 1 N N R 8.033 7.343 2.986 0.678 -0.692 -0.194 "C4'" 1TL 15 1TL "O4'" "O4'" O 0 1 N N N 7.007 6.382 3.328 -0.193 0.053 0.705 "O4'" 1TL 16 1TL "C5'" "C5'" C 0 1 N N N 9.114 6.680 2.161 1.904 0.054 -0.723 "C5'" 1TL 17 1TL "O5'" "O5'" O 0 1 N N N 9.624 5.677 3.012 2.790 0.342 0.361 "O5'" 1TL 18 1TL "C6'" "C6'" C 0 1 N N S 7.344 8.526 2.339 0.921 -2.057 0.585 "C6'" 1TL 19 1TL "C7'" "C7'" C 0 1 N N N 8.263 9.526 1.638 2.035 -2.859 -0.091 "C7'" 1TL 20 1TL OP1 OP1 O 0 1 N N N 11.401 5.135 1.313 5.006 0.422 -0.845 OP1 1TL 21 1TL OP2 OP2 O 0 1 N N N 11.130 3.744 3.469 3.897 2.628 -0.320 OP2 1TL 22 1TL OP3 OP3 O 0 1 N Y N 9.526 3.646 1.487 4.978 1.155 1.570 OP3 1TL 23 1TL H5 H5 H 0 1 N N N 7.572 3.311 6.840 -3.193 2.914 -1.389 H5 1TL 24 1TL H6 H6 H 0 1 N N N 7.849 4.895 4.921 -1.321 1.503 -0.713 H6 1TL 25 1TL "H1'" "H1'" H 0 1 N N N 5.231 7.240 4.034 -1.582 -1.043 1.814 "H1'" 1TL 26 1TL "H2'" "H2'" H 0 1 N N N 6.881 8.719 5.631 -2.190 -2.344 -0.545 "H2'" 1TL 27 1TL "H3'" "H3'" H 0 1 N N N 8.776 7.018 5.016 -0.857 -0.385 -1.783 "H3'" 1TL 28 1TL "HO3'" "HO3'" H 0 0 N Y N 10.227 8.684 4.168 -0.435 -2.637 -2.691 "HO3'" 1TL 29 1TL "H5'" "H5'" H 0 1 N N N 8.693 6.239 1.245 2.419 -0.567 -1.457 "H5'" 1TL 30 1TL "H5'A" "H5'A" H 0 0 N N N 9.899 7.402 1.893 1.589 0.986 -1.192 "H5'A" 1TL 31 1TL "H6'" "H6'" H 0 1 N N N 6.552 8.187 1.655 1.172 -1.866 1.629 "H6'" 1TL 32 1TL "H7'" "H7'" H 0 1 N N N 8.687 9.064 0.734 1.775 -3.032 -1.135 "H7'" 1TL 33 1TL "H7'A" "H7'A" H 0 0 N N N 7.686 10.420 1.357 2.969 -2.300 -0.038 "H7'A" 1TL 34 1TL "H7'B" "H7'B" H 0 0 N N N 9.078 9.814 2.318 2.154 -3.816 0.417 "H7'B" 1TL 35 1TL HOP2 HOP2 H 0 0 N N N 12.071 3.725 3.337 3.363 3.147 0.298 HOP2 1TL 36 1TL HOP3 HOP3 H 0 0 N Y N 9.776 3.714 0.573 5.831 1.610 1.529 HOP3 1TL 37 1TL HN3 HN3 H 0 1 N N N 4.312 5.633 8.105 -5.743 0.379 0.723 HN3 1TL 38 # 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 1TL OP1 P DOUB N N 1 1TL OP3 P SING N N 2 1TL P "O5'" SING N N 3 1TL P OP2 SING N N 4 1TL "C1'" N1 SING N N 5 1TL N1 C6 SING N N 6 1TL N1 C2 SING N N 7 1TL O2 C2 DOUB N N 8 1TL C2 N3 SING N N 9 1TL N3 C4 SING N N 10 1TL C5 C4 SING N N 11 1TL C4 O4 DOUB N N 12 1TL C6 C5 DOUB N N 13 1TL C5 H5 SING N N 14 1TL C6 H6 SING N N 15 1TL "O4'" "C1'" SING N N 16 1TL "C1'" "C2'" SING N N 17 1TL "C1'" "H1'" SING N N 18 1TL O2A "C2'" SING N N 19 1TL "C3'" "C2'" SING N N 20 1TL "C2'" "H2'" SING N N 21 1TL "C6'" O2A SING N N 22 1TL "C4'" "C3'" SING N N 23 1TL "O3'" "C3'" SING N N 24 1TL "C3'" "H3'" SING N N 25 1TL "O3'" "HO3'" SING N N 26 1TL "C5'" "C4'" SING N N 27 1TL "C6'" "C4'" SING N N 28 1TL "C4'" "O4'" SING N N 29 1TL "C5'" "O5'" SING N N 30 1TL "C5'" "H5'" SING N N 31 1TL "C5'" "H5'A" SING N N 32 1TL "C7'" "C6'" SING N N 33 1TL "C6'" "H6'" SING N N 34 1TL "C7'" "H7'" SING N N 35 1TL "C7'" "H7'A" SING N N 36 1TL "C7'" "H7'B" SING N N 37 1TL OP2 HOP2 SING N N 38 1TL OP3 HOP3 SING N N 39 1TL N3 HN3 SING N N 40 # 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 1TL SMILES ACDLabs 12.01 "O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O" 1TL InChI InChI 1.03 "InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7+,8-,9+,11-/m0/s1" 1TL InChIKey InChI 1.03 YMFXFISZLBZENQ-VYQOJPKJSA-N 1TL SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O" 1TL SMILES CACTVS 3.370 "C[CH]1O[CH]2[CH](O)[C]1(CO[P](O)(O)=O)O[CH]2N3C=CC(=O)NC3=O" 1TL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O" 1TL SMILES "OpenEye OEToolkits" 1.7.6 "CC1C2(C(C(O1)C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O" # 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 1TL "SYSTEMATIC NAME" ACDLabs 12.01 "1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione" 1TL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1R,3S,4R,6R,7S)-6-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methyl-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-4-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1TL "Create component" 2012-01-11 RCSB #