data_C # _chem_comp.id C _chem_comp.name "CYTIDINE-5'-MONOPHOSPHATE" _chem_comp.type "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 1999-07-08 _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 C _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 ? _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 C OP3 O3P O 0 1 N Y N 26.803 20.514 -11.017 2.147 -1.021 -4.678 OP3 C 1 C P P P 0 1 N N N 27.386 20.433 -12.503 1.049 -0.039 -4.028 P C 2 C OP1 O1P O 0 1 N N N 26.539 21.293 -13.322 1.692 1.237 -3.646 OP1 C 3 C OP2 O2P O 0 1 N N N 27.570 19.015 -12.877 -0.116 0.246 -5.102 OP2 C 4 C "O5'" O5* O 0 1 N N N 28.830 21.055 -12.361 0.415 -0.733 -2.721 "O5'" C 5 C "C5'" C5* C 0 1 N N N 29.051 22.423 -11.973 -0.546 0.181 -2.193 "C5'" C 6 C "C4'" C4* C 0 1 N N R 30.525 22.652 -11.850 -1.189 -0.419 -0.942 "C4'" C 7 C "O4'" O4* O 0 1 N N N 30.993 22.001 -10.600 -0.190 -0.648 0.076 "O4'" C 8 C "C3'" C3* C 0 1 N N S 31.457 22.096 -12.933 -2.178 0.583 -0.307 "C3'" C 9 C "O3'" O3* O 0 1 N N N 31.346 22.915 -14.074 -3.518 0.283 -0.703 "O3'" C 10 C "C2'" C2* C 0 1 N N R 32.751 22.157 -12.194 -2.001 0.373 1.215 "C2'" C 11 C "O2'" O2* O 0 1 N N N 33.186 23.463 -12.031 -3.228 -0.059 1.806 "O2'" C 12 C "C1'" C1* C 0 1 N N R 32.361 21.627 -10.851 -0.924 -0.729 1.317 "C1'" C 13 C N1 N1 N 0 1 N N N 32.476 20.131 -10.779 -0.036 -0.470 2.453 N1 C 14 C C2 C2 C 0 1 N N N 33.674 19.589 -10.493 0.652 0.683 2.514 C2 C 15 C O2 O2 O 0 1 N N N 34.680 20.354 -10.277 0.529 1.504 1.620 O2 C 16 C N3 N3 N 0 1 N N N 33.855 18.230 -10.434 1.467 0.945 3.535 N3 C 17 C C4 C4 C 0 1 N N N 32.804 17.495 -10.663 1.620 0.070 4.520 C4 C 18 C N4 N4 N 0 1 N N N 32.905 16.139 -10.606 2.464 0.350 5.569 N4 C 19 C C5 C5 C 0 1 N N N 31.488 18.044 -10.975 0.916 -1.151 4.483 C5 C 20 C C6 C6 C 0 1 N N N 31.389 19.360 -11.041 0.087 -1.399 3.442 C6 C 21 C HOP3 3HOP H 0 0 N N N 27.354 19.953 -10.483 2.501 -0.569 -5.456 HOP3 C 22 C HOP2 2HOP H 0 0 N N N 28.121 18.454 -12.343 -0.508 -0.608 -5.323 HOP2 C 23 C "H5'" 1H5* H 0 1 N N N 28.562 23.147 -12.665 -1.315 0.371 -2.941 "H5'" C 24 C "H5''" 2H5* H 0 0 N N N 28.496 22.699 -11.045 -0.052 1.118 -1.933 "H5''" C 25 C "H4'" H4* H 0 1 N N N 30.596 23.763 -11.911 -1.699 -1.350 -1.188 "H4'" C 26 C "H3'" H3* H 0 1 N N N 31.269 21.074 -13.339 -1.917 1.604 -0.586 "H3'" C 27 C "HO3'" H3T H 0 0 N Y N 31.923 22.570 -14.745 -4.088 0.939 -0.278 "HO3'" C 28 C "H2'" H2* H 0 1 N N N 33.568 21.607 -12.716 -1.653 1.290 1.689 "H2'" C 29 C "HO2'" 2HO* H 0 0 N N N 34.010 23.501 -11.560 -3.874 0.644 1.656 "HO2'" C 30 C "H1'" H1* H 0 1 N N N 33.051 22.057 -10.088 -1.392 -1.708 1.418 "H1'" C 31 C H41 1H4 H 0 1 N N N 33.824 15.755 -10.388 2.950 1.189 5.590 H41 C 32 C H42 2H4 H 0 1 N N N 32.564 15.734 -11.478 2.571 -0.289 6.290 H42 C 33 C H5 H5 H 0 1 N N N 30.568 17.464 -11.160 1.030 -1.873 5.278 H5 C 34 C H6 H6 H 0 1 N N N 30.417 19.806 -11.309 -0.465 -2.326 3.393 H6 C 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 C OP3 P SING N N 1 C OP3 HOP3 SING N N 2 C P OP1 DOUB N N 3 C P OP2 SING N N 4 C P "O5'" SING N N 5 C OP2 HOP2 SING N N 6 C "O5'" "C5'" SING N N 7 C "C5'" "C4'" SING N N 8 C "C5'" "H5'" SING N N 9 C "C5'" "H5''" SING N N 10 C "C4'" "O4'" SING N N 11 C "C4'" "C3'" SING N N 12 C "C4'" "H4'" SING N N 13 C "O4'" "C1'" SING N N 14 C "C3'" "O3'" SING N N 15 C "C3'" "C2'" SING N N 16 C "C3'" "H3'" SING N N 17 C "O3'" "HO3'" SING N N 18 C "C2'" "O2'" SING N N 19 C "C2'" "C1'" SING N N 20 C "C2'" "H2'" SING N N 21 C "O2'" "HO2'" SING N N 22 C "C1'" N1 SING N N 23 C "C1'" "H1'" SING N N 24 C N1 C2 SING N N 25 C N1 C6 SING N N 26 C C2 O2 DOUB N N 27 C C2 N3 SING N N 28 C N3 C4 DOUB N N 29 C C4 N4 SING N N 30 C C4 C5 SING N N 31 C N4 H41 SING N N 32 C N4 H42 SING N N 33 C C5 C6 DOUB N N 34 C C5 H5 SING N N 35 C 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 C SMILES ACDLabs 10.04 "O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O" C SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" C SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" C SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O" C 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-/m1/s1" C InChIKey InChI 1.03 IERHLVCPSMICTF-XVFCMESISA-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 C "SYSTEMATIC NAME" ACDLabs 10.04 ;5'-cytidylic acid ; C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-amino-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 C "Create component" 1999-07-08 RCSB C "Modify descriptor" 2011-06-04 RCSB #