data_0C # _chem_comp.id 0C _chem_comp.name "L-CYTIDINE-5'-MONOPHOSPHATE" _chem_comp.type "L-RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H14 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-16 _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 323.197 _chem_comp.one_letter_code C _chem_comp.three_letter_code 0C _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 1R3O _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 0C OP3 O3P O 0 1 N Y N 0.061 23.394 92.849 4.885 1.674 -1.323 OP3 0C 1 0C P P P 0 1 N N N -0.634 23.016 91.476 4.322 0.867 -0.049 P 0C 2 0C OP1 O1P O 0 1 N N N -0.010 23.814 90.382 5.302 -0.166 0.353 OP1 0C 3 0C OP2 O2P O 0 1 N N N -0.651 21.525 91.403 4.088 1.889 1.173 OP2 0C 4 0C "O5'" "O5'" O 0 1 N N N -2.194 23.431 91.568 2.927 0.162 -0.435 "O5'" 0C 5 0C "C5'" "C5'" C 0 1 N N N -2.568 24.819 91.480 2.227 -0.714 0.451 "C5'" 0C 6 0C "C4'" "C4'" C 0 1 N N S -4.028 25.033 91.855 0.945 -1.205 -0.225 "C4'" 0C 7 0C "O4'" "O4'" O 0 1 N N N -4.333 24.562 93.188 0.026 -0.108 -0.418 "O4'" 0C 8 0C "C3'" "C3'" C 0 1 N N R -5.065 24.350 90.978 0.195 -2.191 0.698 "C3'" 0C 9 0C "O3'" "O3'" O 0 1 N N N -5.149 24.964 89.720 0.479 -3.541 0.325 "O3'" 0C 10 0C "C2'" "C2'" C 0 1 N N S -6.287 24.554 91.866 -1.297 -1.866 0.460 "C2'" 0C 11 0C "O2'" "O2'" O 0 1 N N N -6.758 25.877 91.854 -1.980 -3.005 -0.067 "O2'" 0C 12 0C "C1'" "C1'" C 0 1 N N S -5.700 24.165 93.206 -1.271 -0.722 -0.578 "C1'" 0C 13 0C N1 N1 N 0 1 N N N -5.797 22.697 93.417 -2.332 0.247 -0.296 N1 0C 14 0C C2 C2 C 0 1 N N N -7.045 22.119 93.769 -3.621 -0.134 -0.360 C2 0C 15 0C O2 O2 O 0 1 N N N -8.051 22.845 93.900 -3.892 -1.287 -0.653 O2 0C 16 0C N3 N3 N 0 1 N N N -7.104 20.762 93.941 -4.606 0.726 -0.107 N3 0C 17 0C C4 C4 C 0 1 N N N -6.001 19.997 93.804 -4.340 1.986 0.214 C4 0C 18 0C N4 N4 N 0 1 N N N -6.095 18.658 93.990 -5.365 2.865 0.473 N4 0C 19 0C C5 C5 C 0 1 N N N -4.741 20.565 93.453 -2.999 2.417 0.289 C5 0C 20 0C C6 C6 C 0 1 N N N -4.687 21.894 93.267 -2.009 1.529 0.036 C6 0C 21 0C HOP3 HOP3 H 0 0 N N N 0.731 24.050 92.695 5.726 2.125 -1.163 HOP3 0C 22 0C HOP2 HOP2 H 0 0 N N N -0.227 21.242 90.602 3.455 2.595 0.979 HOP2 0C 23 0C "H5'" "H5'1" H 0 1 N N N -1.937 25.399 92.169 2.860 -1.567 0.694 "H5'" 0C 24 0C "H5''" "H5'2" H 0 0 N N N -2.415 25.161 90.446 1.973 -0.178 1.366 "H5''" 0C 25 0C "H4'" "H4'" H 0 1 N N N -4.107 26.124 91.738 1.178 -1.678 -1.179 "H4'" 0C 26 0C "H3'" "H3'" H 0 1 N N N -4.880 23.300 90.708 0.464 -2.019 1.740 "H3'" 0C 27 0C "HO3'" H3T H 0 0 N Y N -5.802 24.519 89.193 0.033 -4.202 0.872 "HO3'" 0C 28 0C "H2'" "H2'" H 0 1 N N N -7.175 23.981 91.560 -1.768 -1.534 1.385 "H2'" 0C 29 0C "HO2'" "HO'2" H 0 0 N N N -7.517 25.949 92.421 -1.974 -3.774 0.520 "HO2'" 0C 30 0C "H1'" "H1'" H 0 1 N N N -6.249 24.654 94.024 -1.380 -1.122 -1.586 "H1'" 0C 31 0C H41 H41 H 0 1 N N N -6.975 18.247 94.226 -6.286 2.566 0.421 H41 0C 32 0C H42 H42 H 0 1 N N N -5.284 18.081 93.891 -5.167 3.785 0.708 H42 0C 33 0C H5 H5 H 0 1 N N N -3.861 19.948 93.341 -2.766 3.439 0.549 H5 0C 34 0C H6 H6 H 0 1 N N N -3.746 22.347 92.992 -0.975 1.834 0.092 H6 0C 35 # 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 0C OP3 P SING N N 1 0C OP3 HOP3 SING N N 2 0C P OP1 DOUB N N 3 0C P OP2 SING N N 4 0C P "O5'" SING N N 5 0C OP2 HOP2 SING N N 6 0C "O5'" "C5'" SING N N 7 0C "C5'" "C4'" SING N N 8 0C "C5'" "H5'" SING N N 9 0C "C5'" "H5''" SING N N 10 0C "C4'" "O4'" SING N N 11 0C "C4'" "C3'" SING N N 12 0C "C4'" "H4'" SING N N 13 0C "O4'" "C1'" SING N N 14 0C "C3'" "O3'" SING N N 15 0C "C3'" "C2'" SING N N 16 0C "C3'" "H3'" SING N N 17 0C "O3'" "HO3'" SING N N 18 0C "C2'" "O2'" SING N N 19 0C "C2'" "C1'" SING N N 20 0C "C2'" "H2'" SING N N 21 0C "O2'" "HO2'" SING N N 22 0C "C1'" N1 SING N N 23 0C "C1'" "H1'" SING N N 24 0C N1 C2 SING N N 25 0C N1 C6 SING N N 26 0C C2 O2 DOUB N N 27 0C C2 N3 SING N N 28 0C N3 C4 DOUB N N 29 0C C4 N4 SING N N 30 0C C4 C5 SING N N 31 0C N4 H41 SING N N 32 0C N4 H42 SING N N 33 0C C5 C6 DOUB N N 34 0C C5 H5 SING N N 35 0C C6 H6 SING N N 36 # 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 0C SMILES ACDLabs 11.02 "O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O" 0C SMILES_CANONICAL CACTVS 3.352 "NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO[P](O)(O)=O)[C@H](O)[C@@H]2O" 0C SMILES CACTVS 3.352 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" 0C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)N=C1N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O" 0C SMILES "OpenEye OEToolkits" 1.7.0 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O" 0C InChI InChI 1.03 "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m0/s1" 0C InChIKey InChI 1.03 IERHLVCPSMICTF-PSQAKQOGSA-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 0C "SYSTEMATIC NAME" ACDLabs 11.02 "4-amino-1-(5-O-phosphono-beta-L-ribofuranosyl)pyrimidin-2(1H)-one" 0C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2S,3R,4S,5S)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-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 0C "Create component" 2009-07-16 RCSB 0C "Modify descriptor" 2011-06-04 RCSB #