data_C46 # _chem_comp.id C46 _chem_comp.name "6H,8H-3,4-DIHYDROPYRIMIDO[4,5-C][1,2]OXAZIN-7-0NE(CYTIDINE)-5'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id DC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-04-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 349.234 _chem_comp.one_letter_code C _chem_comp.three_letter_code C46 _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 417D _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 C46 P P P 0 1 N N N 2.967 -7.445 9.395 -1.267 0.106 -4.584 P C46 1 C46 O1P O1P O 0 1 N N N 2.117 -8.602 9.837 -2.508 1.035 -5.017 O1P C46 2 C46 O2P O2P O 0 1 N N N 2.393 -6.564 8.338 -1.763 -1.239 -4.217 O2P C46 3 C46 O3P O3P O 0 1 N Y N 4.390 -8.004 8.928 -0.236 -0.019 -5.814 O3P C46 4 C46 "O5'" O5* O 0 1 N N N 3.271 -6.576 10.733 -0.518 0.765 -3.321 "O5'" C46 5 C46 "C5'" C5* C 0 1 N N N 2.451 -6.328 11.825 0.567 -0.101 -2.986 "C5'" C46 6 C46 "C4'" C4* C 0 1 N N R 2.404 -4.894 12.161 1.325 0.469 -1.786 "C4'" C46 7 C46 "O4'" O4* O 0 1 N N N 3.664 -4.451 12.599 0.454 0.554 -0.634 "O4'" C46 8 C46 "C3'" C3* C 0 1 N N S 2.131 -3.964 10.960 2.458 -0.486 -1.351 "C3'" C46 9 C46 "O3'" O3* O 0 1 N N N 1.293 -2.902 11.433 3.710 -0.053 -1.886 "O3'" C46 10 C46 "C2'" C2* C 0 1 N N N 3.435 -3.469 10.566 2.464 -0.389 0.190 "C2'" C46 11 C46 "C1'" C1* C 0 1 N N R 4.133 -3.309 11.890 1.335 0.616 0.507 "C1'" C46 12 C46 N1 N1 N 0 1 N N N 5.615 -3.429 11.809 0.624 0.217 1.725 N1 C46 13 C46 C2 C2 C 0 1 N N N 6.380 -2.319 11.495 0.002 -0.974 1.775 C2 C46 14 C46 O2 O2 O 0 1 N N N 5.727 -1.260 11.317 0.038 -1.711 0.803 O2 C46 15 C46 N3 N3 N 0 1 N N N 7.731 -2.484 11.428 -0.644 -1.370 2.872 N3 C46 16 C46 C4 C4 C 0 1 N N N 8.213 -3.725 11.666 -0.698 -0.587 3.938 C4 C46 17 C46 N4 N4 N 0 1 N N N 9.577 -3.938 11.605 -1.364 -0.984 5.076 N4 C46 18 C46 C5 C5 C 0 1 N N N 7.375 -4.836 11.973 -0.064 0.671 3.913 C5 C46 19 C46 C6 C6 C 0 1 N N N 6.071 -4.687 12.040 0.593 1.058 2.798 C6 C46 20 C46 CM5 CM5 C 0 1 N N N 7.996 -6.203 12.352 -0.131 1.565 5.123 CM5 C46 21 C46 O4 O4 O 0 1 N N N 10.115 -5.153 11.840 -1.111 -0.308 6.297 O4 C46 22 C46 C7 C7 C 0 1 N N N 9.188 -6.147 11.480 -1.265 1.088 6.036 C7 C46 23 C46 H1P H1P H 0 1 N N N 2.482 -9.163 10.510 -2.928 0.606 -5.775 H1P C46 24 C46 H3P H3P H 0 1 N N N 4.927 -7.272 8.648 0.062 0.876 -6.021 H3P C46 25 C46 "H5'1" 1H5* H 0 0 N N N 2.752 -6.941 12.706 1.243 -0.183 -3.837 "H5'1" C46 26 C46 "H5'2" 2H5* H 0 0 N N N 1.428 -6.741 11.666 0.179 -1.089 -2.734 "H5'2" C46 27 C46 "H4'" H4* H 0 1 N N N 1.643 -4.717 12.957 1.731 1.452 -2.028 "H4'" C46 28 C46 "H3'" H3* H 0 1 N N N 1.643 -4.519 10.125 2.240 -1.505 -1.669 "H3'" C46 29 C46 HA HA H 0 1 N N N 1.125 -2.329 10.694 4.381 -0.667 -1.558 HA C46 30 C46 "H2'1" 1H2* H 0 0 N N N 3.417 -2.553 9.931 2.247 -1.360 0.635 "H2'1" C46 31 C46 "H2'2" 2H2* H 0 0 N N N 3.974 -4.104 9.825 3.423 -0.010 0.545 "H2'2" C46 32 C46 "H1'" H1* H 0 1 N N N 3.829 -2.364 12.397 1.742 1.621 0.619 "H1'" C46 33 C46 H4 H4 H 0 1 N N N 10.193 -3.157 11.377 -1.999 -1.717 5.042 H4 C46 34 C46 H6 H6 H 0 1 N N N 5.393 -5.527 12.268 1.087 2.017 2.758 H6 C46 35 C46 HM51 1HM5 H 0 0 N N N 7.339 -7.096 12.239 0.814 1.519 5.663 HM51 C46 36 C46 HM52 2HM5 H 0 0 N N N 8.181 -6.382 13.437 -0.323 2.591 4.809 HM52 C46 37 C46 H7C1 1H7C H 0 0 N N N 9.684 -7.145 11.431 -1.231 1.639 6.975 H7C1 C46 38 C46 H7C2 2H7C H 0 0 N N N 8.887 -6.033 10.413 -2.223 1.263 5.546 H7C2 C46 39 # 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 C46 P O1P SING N N 1 C46 P O2P DOUB N N 2 C46 P O3P SING N N 3 C46 P "O5'" SING N N 4 C46 O1P H1P SING N N 5 C46 O3P H3P SING N N 6 C46 "O5'" "C5'" SING N N 7 C46 "C5'" "C4'" SING N N 8 C46 "C5'" "H5'1" SING N N 9 C46 "C5'" "H5'2" SING N N 10 C46 "C4'" "O4'" SING N N 11 C46 "C4'" "C3'" SING N N 12 C46 "C4'" "H4'" SING N N 13 C46 "O4'" "C1'" SING N N 14 C46 "C3'" "O3'" SING N N 15 C46 "C3'" "C2'" SING N N 16 C46 "C3'" "H3'" SING N N 17 C46 "O3'" HA SING N N 18 C46 "C2'" "C1'" SING N N 19 C46 "C2'" "H2'1" SING N N 20 C46 "C2'" "H2'2" SING N N 21 C46 "C1'" N1 SING N N 22 C46 "C1'" "H1'" SING N N 23 C46 N1 C2 SING N N 24 C46 N1 C6 SING N N 25 C46 C2 O2 DOUB N N 26 C46 C2 N3 SING N N 27 C46 N3 C4 DOUB N N 28 C46 C4 N4 SING N N 29 C46 C4 C5 SING N N 30 C46 N4 O4 SING N N 31 C46 N4 H4 SING N N 32 C46 C5 C6 DOUB N N 33 C46 C5 CM5 SING N N 34 C46 C6 H6 SING N N 35 C46 CM5 C7 SING N N 36 C46 CM5 HM51 SING N N 37 C46 CM5 HM52 SING N N 38 C46 O4 C7 SING N N 39 C46 C7 H7C1 SING N N 40 C46 C7 H7C2 SING N N 41 # 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 C46 SMILES ACDLabs 10.04 "O=P(O)(O)OCC3OC(N1C=C2C(=NC1=O)NOCC2)CC3O" C46 SMILES_CANONICAL CACTVS 3.341 "O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O" C46 SMILES CACTVS 3.341 "O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C3CCONC3=NC2=O" C46 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CONC2=NC(=O)N(C=C21)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O" C46 SMILES "OpenEye OEToolkits" 1.5.0 "C1CONC2=NC(=O)N(C=C21)C3CC(C(O3)COP(=O)(O)O)O" C46 InChI InChI 1.03 "InChI=1S/C11H16N3O8P/c15-7-3-9(22-8(7)5-21-23(17,18)19)14-4-6-1-2-20-13-10(6)12-11(14)16/h4,7-9,15H,1-3,5H2,(H,12,13,16)(H2,17,18,19)/t7-,8+,9+/m0/s1" C46 InChIKey InChI 1.03 XJTHSWZLLXTCDX-DJLDLDEBSA-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 C46 "SYSTEMATIC NAME" ACDLabs 10.04 "6-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4,6-dihydro-1H-pyrimido[4,5-c][1,2]oxazin-7(3H)-one" C46 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c][1,2]oxazin-6-yl)oxolan-2-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 C46 "Create component" 1999-04-22 RCSB C46 "Modify descriptor" 2011-06-04 RCSB #