data_XCR # _chem_comp.id XCR _chem_comp.name "[(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N3 O6 P" _chem_comp.mon_nstd_parent_comp_id DC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-20 _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 317.235 _chem_comp.one_letter_code C _chem_comp.three_letter_code XCR _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 3KNC _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 XCR P P P 0 1 N N N 13.493 -12.749 5.018 -4.370 -0.625 0.128 P XCR 1 XCR N1 N1 N 0 1 N N N 17.201 -14.312 1.160 2.669 0.338 0.368 N1 XCR 2 XCR C2 C2 C 0 1 N N N 18.156 -13.936 0.190 4.008 0.328 0.505 C2 XCR 3 XCR O2 O2 O 0 1 N N N 19.105 -14.698 -0.102 4.575 1.324 0.924 O2 XCR 4 XCR N3 N3 N 0 1 N N N 18.025 -12.727 -0.422 4.723 -0.751 0.192 N3 XCR 5 XCR C4 C4 C 0 1 N N N 17.009 -11.903 -0.135 4.132 -1.847 -0.265 C4 XCR 6 XCR N4 N4 N 0 1 N N N 16.920 -10.725 -0.793 4.881 -2.955 -0.585 N4 XCR 7 XCR C5 C5 C 0 1 N N N 16.027 -12.255 0.831 2.731 -1.869 -0.421 C5 XCR 8 XCR C6 C6 C 0 1 N N N 16.171 -13.443 1.432 2.017 -0.764 -0.098 C6 XCR 9 XCR "C1'" "C1'" C 0 1 N N S 17.280 -15.646 1.905 1.909 1.538 0.726 "C1'" XCR 10 XCR "C2'" "C2'" C 0 1 N N N 18.148 -15.604 3.177 1.367 2.194 -0.545 "C2'" XCR 11 XCR "C3'" "C3'" C 0 1 N N S 17.508 -14.784 4.324 0.255 1.303 -1.115 "C3'" XCR 12 XCR "O3'" "O3'" O 0 1 N N N 18.344 -14.793 5.478 -0.157 1.803 -2.388 "O3'" XCR 13 XCR "C4'" "C4'" C 0 1 N N R 16.187 -15.361 4.753 -0.929 1.327 -0.145 "C4'" XCR 14 XCR "C5'" "C5'" C 0 1 N N N 15.384 -14.292 5.401 -1.941 0.255 -0.553 "C5'" XCR 15 XCR "O5'" "O5'" O 0 1 N N N 14.211 -14.101 4.665 -3.099 0.352 0.278 "O5'" XCR 16 XCR "C6'" "C6'" C 0 1 N N N 15.435 -15.961 3.593 -0.457 1.060 1.254 "C6'" XCR 17 XCR "C7'" "C7'" C 0 1 N N N 15.909 -16.103 2.355 0.776 1.156 1.634 "C7'" XCR 18 XCR OP1 OP1 O 0 1 N N N 13.677 -12.567 6.468 -5.535 -0.147 1.132 OP1 XCR 19 XCR OP2 OP2 O 0 1 N N N 13.888 -11.727 4.033 -4.868 -0.577 -1.264 OP2 XCR 20 XCR OP3 OP3 O 0 1 N Y N 11.949 -12.968 4.744 -3.934 -2.132 0.491 OP3 XCR 21 XCR HN4 HN4 H 0 1 N N N 17.605 -10.483 -1.480 5.845 -2.937 -0.476 HN4 XCR 22 XCR HN4A HN4A H 0 0 N N N 16.169 -10.096 -0.593 4.446 -3.755 -0.919 HN4A XCR 23 XCR H5 H5 H 0 1 N N N 15.205 -11.596 1.069 2.234 -2.753 -0.792 H5 XCR 24 XCR H6 H6 H 0 1 N N N 15.438 -13.734 2.170 0.942 -0.758 -0.204 H6 XCR 25 XCR "H1'" "H1'" H 0 1 N N N 17.733 -16.332 1.174 2.564 2.240 1.242 "H1'" XCR 26 XCR "H2'" "H2'" H 0 1 N N N 18.293 -16.636 3.530 0.962 3.177 -0.307 "H2'" XCR 27 XCR "H2'A" "H2'A" H 0 0 N N N 19.113 -15.143 2.921 2.168 2.292 -1.278 "H2'A" XCR 28 XCR "H3'" "H3'" H 0 1 N N N 17.373 -13.765 3.931 0.622 0.281 -1.219 "H3'" XCR 29 XCR "HO3'" "HO3'" H 0 0 N N N 17.935 -14.286 6.170 0.550 1.830 -3.047 "HO3'" XCR 30 XCR "H4'" "H4'" H 0 1 N N N 16.373 -16.176 5.468 -1.406 2.307 -0.183 "H4'" XCR 31 XCR "H5'" "H5'" H 0 1 N N N 15.132 -14.590 6.430 -2.227 0.402 -1.594 "H5'" XCR 32 XCR "H5'A" "H5'A" H 0 0 N N N 15.963 -13.357 5.426 -1.492 -0.732 -0.436 "H5'A" XCR 33 XCR "H6'" "H6'" H 0 1 N N N 14.428 -16.305 3.780 -1.193 0.770 1.990 "H6'" XCR 34 XCR "H7'" "H7'" H 0 1 N N N 15.271 -16.576 1.623 1.005 0.947 2.669 "H7'" XCR 35 XCR HOP1 HOP1 H 0 0 N N N 14.073 -11.720 6.633 -6.333 -0.692 1.095 HOP1 XCR 36 XCR HOP3 HOP3 H 0 0 N Y N 11.670 -12.403 4.034 -3.597 -2.238 1.391 HOP3 XCR 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 XCR OP2 P DOUB N N 1 XCR "O5'" P SING N N 2 XCR OP3 P SING N N 3 XCR P OP1 SING N N 4 XCR C2 N1 SING N N 5 XCR N1 C6 SING N N 6 XCR N1 "C1'" SING N N 7 XCR N3 C2 SING N N 8 XCR O2 C2 DOUB N N 9 XCR N3 C4 DOUB N N 10 XCR N4 C4 SING N N 11 XCR C4 C5 SING N N 12 XCR N4 HN4 SING N N 13 XCR N4 HN4A SING N N 14 XCR C5 C6 DOUB N N 15 XCR C5 H5 SING N N 16 XCR C6 H6 SING N N 17 XCR "C1'" "C7'" SING N N 18 XCR "C1'" "C2'" SING N N 19 XCR "C1'" "H1'" SING N N 20 XCR "C2'" "C3'" SING N N 21 XCR "C2'" "H2'" SING N N 22 XCR "C2'" "H2'A" SING N N 23 XCR "C3'" "C4'" SING N N 24 XCR "C3'" "O3'" SING N N 25 XCR "C3'" "H3'" SING N N 26 XCR "O3'" "HO3'" SING N N 27 XCR "C6'" "C4'" SING N N 28 XCR "C4'" "C5'" SING N N 29 XCR "C4'" "H4'" SING N N 30 XCR "O5'" "C5'" SING N N 31 XCR "C5'" "H5'" SING N N 32 XCR "C5'" "H5'A" SING N N 33 XCR "C7'" "C6'" DOUB N N 34 XCR "C6'" "H6'" SING N N 35 XCR "C7'" "H7'" SING N N 36 XCR OP1 HOP1 SING N N 37 XCR OP3 HOP3 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 XCR SMILES_CANONICAL CACTVS 3.352 "NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)C=C2" XCR SMILES CACTVS 3.352 "NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2" XCR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1[C@@H](C=C[C@@H]([C@H]1O)COP(=O)(O)O)N2C=CC(=NC2=O)N" XCR SMILES "OpenEye OEToolkits" 1.7.0 "C1C(C=CC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N" XCR InChI InChI 1.03 "InChI=1S/C11H16N3O6P/c12-10-3-4-14(11(16)13-10)8-2-1-7(9(15)5-8)6-20-21(17,18)19/h1-4,7-9,15H,5-6H2,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m1/s1" XCR InChIKey InChI 1.03 FKEUOBXNNLEVNG-HLTSFMKQSA-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 XCR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(1R,4S,6S)-4-(4-azanyl-2-oxo-pyrimidin-1-yl)-6-hydroxy-cyclohex-2-en-1-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 XCR "Create component" 2009-11-20 RCSB XCR "Modify descriptor" 2011-06-04 RCSB #