data_RPC # _chem_comp.id RPC _chem_comp.name ;cytidine 3',5'-bis(dihydrogen phosphate) ; _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H15 N3 O11 P2" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-11 _chem_comp.pdbx_modified_date 2013-04-19 _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 403.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RPC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4I67 _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 RPC P P P 0 1 N N N 52.471 -13.584 -16.866 -2.553 3.523 -0.042 P RPC 1 RPC OP1 OP1 O 0 1 N N N 53.391 -14.748 -16.992 -1.760 4.186 1.193 OP1 RPC 2 RPC "O5'" "O5'" O 0 1 N N N 53.239 -12.426 -16.111 -1.748 2.231 -0.565 "O5'" RPC 3 RPC "C5'" "C5'" C 0 1 N N N 53.576 -11.243 -16.807 -1.559 1.058 0.228 "C5'" RPC 4 RPC "C4'" "C4'" C 0 1 N N R 53.186 -10.031 -16.017 -0.754 0.028 -0.568 "C4'" RPC 5 RPC "C3'" "C3'" C 0 1 N N S 54.234 -8.929 -16.029 -0.637 -1.281 0.237 "C3'" RPC 6 RPC "O3'" "O3'" O 0 1 N N N 53.575 -7.675 -15.902 -1.224 -2.366 -0.484 "O3'" RPC 7 RPC "C2'" "C2'" C 0 1 N N R 55.033 -9.228 -14.766 0.889 -1.495 0.392 "C2'" RPC 8 RPC "O2'" "O2'" O 0 1 N N N 55.761 -8.133 -14.247 1.230 -2.872 0.215 "O2'" RPC 9 RPC "C1'" "C1'" C 0 1 N N R 53.926 -9.685 -13.820 1.457 -0.632 -0.763 "C1'" RPC 10 RPC "O4'" "O4'" O 0 1 N N N 53.013 -10.411 -14.622 0.580 0.515 -0.789 "O4'" RPC 11 RPC N1 N1 N 0 1 N N N 54.380 -10.546 -12.720 2.833 -0.222 -0.473 N1 RPC 12 RPC C6 C6 C 0 1 N N N 54.294 -11.907 -12.774 3.853 -0.668 -1.258 C6 RPC 13 RPC C5 C5 C 0 1 N N N 54.712 -12.669 -11.749 5.121 -0.283 -0.980 C5 RPC 14 RPC C4 C4 C 0 1 N N N 55.239 -12.012 -10.599 5.349 0.572 0.118 C4 RPC 15 RPC N4 N4 N 0 1 N N N 55.661 -12.727 -9.549 6.627 0.980 0.424 N4 RPC 16 RPC N3 N3 N 0 1 N N N 55.330 -10.683 -10.537 4.325 0.980 0.855 N3 RPC 17 RPC C2 C2 C 0 1 N N N 54.901 -9.926 -11.583 3.082 0.596 0.566 C2 RPC 18 RPC O2 O2 O 0 1 N N N 54.958 -8.685 -11.580 2.157 0.990 1.255 O2 RPC 19 RPC OP2 OP2 O 0 1 N N N 51.822 -12.970 -18.053 -3.905 3.115 0.402 OP2 RPC 20 RPC P2 P2 P 0 1 N N N 54.260 -6.358 -16.494 -2.456 -3.233 0.085 P2 RPC 21 RPC OP4 OP4 O 0 1 N N N 54.332 -5.388 -15.371 -1.985 -4.036 1.398 OP4 RPC 22 RPC OP5 OP5 O 0 1 N N N 53.213 -5.841 -17.587 -3.575 -2.329 0.435 OP5 RPC 23 RPC OP6 OP6 O 0 1 N N N 55.485 -6.801 -17.208 -2.941 -4.278 -1.038 OP6 RPC 24 RPC H1 H1 H 0 1 N N N 53.469 -14.993 -17.907 -0.864 4.478 0.974 H1 RPC 25 RPC H2 H2 H 0 1 N N N 54.662 -11.225 -16.983 -1.017 1.317 1.138 H2 RPC 26 RPC H3 H3 H 0 1 N N N 53.048 -11.230 -17.772 -2.529 0.637 0.491 H3 RPC 27 RPC H4 H4 H 0 1 N N N 52.242 -9.629 -16.413 -1.242 -0.165 -1.523 H4 RPC 28 RPC H5 H5 H 0 1 N N N 54.868 -8.990 -16.926 -1.110 -1.172 1.213 H5 RPC 29 RPC H6 H6 H 0 1 N N N 55.705 -10.076 -14.963 1.237 -1.131 1.358 H6 RPC 30 RPC H7 H7 H 0 1 N N N 55.648 -8.095 -13.304 2.176 -3.056 0.303 H7 RPC 31 RPC H8 H8 H 0 1 N N N 53.434 -8.794 -13.403 1.410 -1.175 -1.707 H8 RPC 32 RPC H9 H9 H 0 1 N N N 53.884 -12.379 -13.654 3.653 -1.323 -2.094 H9 RPC 33 RPC H10 H10 H 0 1 N N N 54.651 -13.746 -11.795 5.944 -0.624 -1.589 H10 RPC 34 RPC H11 H11 H 0 1 N N N 56.033 -12.263 -8.745 7.374 0.679 -0.117 H11 RPC 35 RPC H12 H12 H 0 1 N N N 55.604 -13.725 -9.569 6.781 1.567 1.180 H12 RPC 36 RPC H14 H14 H 0 1 N N N 53.740 -4.664 -15.539 -1.253 -4.649 1.243 H14 RPC 37 RPC H15 H15 H 0 1 N N N 55.369 -6.678 -18.143 -3.682 -4.835 -0.764 H15 RPC 38 RPC OP3 OP3 O 0 1 N Y N ? ? ? -2.681 4.596 -1.235 OP3 RPC 39 RPC H17 H17 H 0 1 N N N ? ? ? -3.156 5.402 -0.991 H17 RPC 40 # 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 RPC OP2 P DOUB N N 1 RPC OP5 P2 DOUB N N 2 RPC OP6 P2 SING N N 3 RPC OP1 P SING N N 4 RPC P "O5'" SING N N 5 RPC "C5'" "O5'" SING N N 6 RPC "C5'" "C4'" SING N N 7 RPC P2 "O3'" SING N N 8 RPC P2 OP4 SING N N 9 RPC "C3'" "C4'" SING N N 10 RPC "C3'" "O3'" SING N N 11 RPC "C3'" "C2'" SING N N 12 RPC "C4'" "O4'" SING N N 13 RPC "C2'" "O2'" SING N N 14 RPC "C2'" "C1'" SING N N 15 RPC "O4'" "C1'" SING N N 16 RPC "C1'" N1 SING N N 17 RPC C6 N1 SING N N 18 RPC C6 C5 DOUB N N 19 RPC N1 C2 SING N N 20 RPC C5 C4 SING N N 21 RPC C2 O2 DOUB N N 22 RPC C2 N3 SING N N 23 RPC C4 N3 DOUB N N 24 RPC C4 N4 SING N N 25 RPC OP1 H1 SING N N 26 RPC "C5'" H2 SING N N 27 RPC "C5'" H3 SING N N 28 RPC "C4'" H4 SING N N 29 RPC "C3'" H5 SING N N 30 RPC "C2'" H6 SING N N 31 RPC "O2'" H7 SING N N 32 RPC "C1'" H8 SING N N 33 RPC C6 H9 SING N N 34 RPC C5 H10 SING N N 35 RPC N4 H11 SING N N 36 RPC N4 H12 SING N N 37 RPC OP4 H14 SING N N 38 RPC OP6 H15 SING N N 39 RPC P OP3 SING N N 40 RPC OP3 H17 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 RPC SMILES ACDLabs 12.01 "O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2OP(=O)(O)O" RPC InChI InChI 1.03 "InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(14)11-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H2,10,11,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1" RPC InChIKey InChI 1.03 MVGIITUCOOTSAP-XVFCMESISA-N RPC SMILES_CANONICAL CACTVS 3.370 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]2O" RPC SMILES CACTVS 3.370 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]2O" RPC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O)O" RPC SMILES "OpenEye OEToolkits" 1.7.6 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(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 RPC "SYSTEMATIC NAME" ACDLabs 12.01 ;cytidine 3',5'-bis(dihydrogen phosphate) ; RPC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] 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 RPC "Create component" 2012-12-11 RCSB RPC "Modify parent residue" 2012-12-11 RCSB RPC "Initial release" 2013-04-24 RCSB #