data_C37 # _chem_comp.id C37 _chem_comp.name "5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H13 F N3 O7 P" _chem_comp.mon_nstd_parent_comp_id DC _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1995-06-03 _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 325.188 _chem_comp.one_letter_code C _chem_comp.three_letter_code C37 _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 C37 O3P O3P O 0 1 N Y N -29.412 49.710 104.520 2.112 -1.067 -4.866 O3P C37 1 C37 P P P 0 1 N N N -28.571 49.348 105.690 1.067 -0.058 -4.173 P C37 2 C37 O1P O1P O 0 1 N N N -28.843 50.028 106.982 1.787 1.136 -3.678 O1P C37 3 C37 O2P O2P O 0 1 N N N -28.694 47.753 105.921 -0.040 0.391 -5.251 O2P C37 4 C37 "O5'" O5* O 0 1 N N N -27.024 49.448 105.254 0.344 -0.798 -2.939 "O5'" C37 5 C37 "C5'" C5* C 0 1 N N N -26.060 48.700 105.988 -0.565 0.143 -2.368 "C5'" C37 6 C37 "C4'" C4* C 0 1 N N R -24.897 48.141 105.087 -1.289 -0.499 -1.183 "C4'" C37 7 C37 "O4'" O4* O 0 1 N N N -25.362 47.786 103.852 -0.362 -0.788 -0.112 "O4'" C37 8 C37 "C3'" C3* C 0 1 N N S -23.971 49.152 104.468 -2.285 0.500 -0.543 "C3'" C37 9 C37 "O3'" O3* O 0 1 N N N -22.966 49.481 105.439 -3.547 0.462 -1.212 "O3'" C37 10 C37 "C2'" C2* C 0 1 N N N -23.373 48.425 103.269 -2.408 -0.043 0.900 "C2'" C37 11 C37 "C1'" C1* C 0 1 N N R -24.245 47.267 103.211 -1.138 -0.894 1.092 "C1'" C37 12 C37 N1 N1 N 0 1 N N N -24.716 46.866 101.874 -0.365 -0.385 2.228 N1 C37 13 C37 C2 C2 C 0 1 N N N -23.871 46.204 101.063 0.088 0.881 2.215 C2 C37 14 C37 O2 O2 O 0 1 N N N -22.681 46.054 101.430 -0.148 1.593 1.253 O2 C37 15 C37 N3 N3 N 0 1 N N N -24.419 45.738 99.871 0.792 1.370 3.234 N3 C37 16 C37 C4 C4 C 0 1 N N N -25.697 45.903 99.492 1.065 0.618 4.292 C4 C37 17 C37 N4 N4 N 0 1 N N N -26.194 45.448 98.305 1.794 1.135 5.339 N4 C37 18 C37 C5 C5 C 0 1 N N N -26.509 46.588 100.362 0.609 -0.716 4.336 C5 C37 19 C37 C6 C6 C 0 1 N N N -26.007 47.042 101.491 -0.110 -1.198 3.295 C6 C37 20 C37 F F F 0 1 N N N -27.922 46.681 100.229 0.877 -1.498 5.405 F C37 21 C37 H3P H3P H 0 1 N N N -29.238 49.275 103.693 2.522 -0.585 -5.598 H3P C37 22 C37 H2P H2P H 0 1 N N N -28.156 47.521 106.669 -0.485 -0.413 -5.547 H2P C37 23 C37 "H5'1" 1H5* H 0 0 N N N -26.548 47.878 106.563 -1.295 0.444 -3.120 "H5'1" C37 24 C37 "H5'2" 2H5* H 0 0 N N N -25.653 49.299 106.836 -0.015 1.019 -2.025 "H5'2" C37 25 C37 "H4'" H4* H 0 1 N N N -24.343 47.310 105.583 -1.805 -1.407 -1.497 "H4'" C37 26 C37 "H3'" H3* H 0 1 N N N -24.529 50.062 104.146 -1.876 1.511 -0.545 "H3'" C37 27 C37 HA HA H 0 1 N N N -22.381 50.119 105.048 -4.146 1.034 -0.712 HA C37 28 C37 "H2'1" 1H2* H 0 0 N N N -22.281 48.207 103.329 -3.300 -0.662 0.999 "H2'1" C37 29 C37 "H2'2" 2H2* H 0 0 N N N -23.295 49.021 102.330 -2.430 0.777 1.616 "H2'2" C37 30 C37 "H1'" H1* H 0 1 N N N -23.816 46.403 103.770 -1.412 -1.934 1.267 "H1'" C37 31 C37 H4N1 1H4N H 0 0 N N N -27.164 45.573 98.017 2.110 2.052 5.304 H4N1 C37 32 C37 H4N2 2H4N H 0 0 N N N -25.591 44.939 97.659 1.989 0.584 6.113 H4N2 C37 33 C37 H6 H6 H 0 1 N N N -26.676 47.600 102.168 -0.475 -2.214 3.306 H6 C37 34 # 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 C37 O3P P SING N N 1 C37 O3P H3P SING N N 2 C37 P O1P DOUB N N 3 C37 P O2P SING N N 4 C37 P "O5'" SING N N 5 C37 O2P H2P SING N N 6 C37 "O5'" "C5'" SING N N 7 C37 "C5'" "C4'" SING N N 8 C37 "C5'" "H5'1" SING N N 9 C37 "C5'" "H5'2" SING N N 10 C37 "C4'" "O4'" SING N N 11 C37 "C4'" "C3'" SING N N 12 C37 "C4'" "H4'" SING N N 13 C37 "O4'" "C1'" SING N N 14 C37 "C3'" "O3'" SING N N 15 C37 "C3'" "C2'" SING N N 16 C37 "C3'" "H3'" SING N N 17 C37 "O3'" HA SING N N 18 C37 "C2'" "C1'" SING N N 19 C37 "C2'" "H2'1" SING N N 20 C37 "C2'" "H2'2" SING N N 21 C37 "C1'" N1 SING N N 22 C37 "C1'" "H1'" SING N N 23 C37 N1 C2 SING N N 24 C37 N1 C6 SING N N 25 C37 C2 O2 DOUB N N 26 C37 C2 N3 SING N N 27 C37 N3 C4 DOUB N N 28 C37 C4 N4 SING N N 29 C37 C4 C5 SING N N 30 C37 N4 H4N1 SING N N 31 C37 N4 H4N2 SING N N 32 C37 C5 C6 DOUB N N 33 C37 C5 F SING N N 34 C37 C6 H6 SING N N 35 # 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 C37 SMILES ACDLabs 10.04 "FC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N" C37 SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" C37 SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" C37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)COP(=O)(O)O)O" C37 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=C(C(=NC2=O)N)F)COP(=O)(O)O)O" C37 InChI InChI 1.03 "InChI=1S/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1" C37 InChIKey InChI 1.03 OPBLKWSMVCXQNV-RRKCRQDMSA-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 C37 "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-5-fluorocytidine 5'-(dihydrogen phosphate) ; C37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxo-pyrimidin-1-yl)-3-hydroxy-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 C37 "Create component" 1995-06-03 RCSB C37 "Modify descriptor" 2011-06-04 RCSB #