data_S4C # _chem_comp.id S4C _chem_comp.name "4'-THIO-4'-DEOXY-CYTOSINE-5'-MONOPHOSPHATE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H14 N3 O7 P S" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-01 _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 339.262 _chem_comp.one_letter_code C _chem_comp.three_letter_code S4C _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _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 S4C N1 N1 N 0 1 N N N -20.233 0.464 13.941 -1.052 -0.645 2.278 N1 S4C 1 S4C C2 C2 C 0 1 N N N -19.893 1.735 14.232 -2.212 -1.115 2.945 C2 S4C 2 S4C O2 O2 O 0 1 N N N -20.768 2.566 14.518 -2.519 -2.308 2.916 O2 S4C 3 S4C N3 N3 N 0 1 N N N -18.600 2.042 14.227 -3.001 -0.209 3.633 N3 S4C 4 S4C "C1'" C1* C 0 1 N N R -21.691 0.230 14.013 -0.186 -1.524 1.544 "C1'" S4C 5 S4C C4 C4 C 0 1 N N N -17.672 1.140 13.952 -2.693 1.061 3.673 C4 S4C 6 S4C N4 N4 N 0 1 N N N -16.412 1.538 13.899 -3.490 1.944 4.363 N4 S4C 7 S4C C5 C5 C 0 1 N N N -17.997 -0.180 13.663 -1.486 1.592 2.987 C5 S4C 8 S4C C6 C6 C 0 1 N N N -19.295 -0.497 13.657 -0.740 0.705 2.331 C6 S4C 9 S4C "C2'" C2* C 0 1 N N R -22.416 0.366 12.683 -0.016 -1.093 0.091 "C2'" S4C 10 S4C "O2'" O2* O 0 1 N N N -23.775 0.590 12.869 -1.105 -1.573 -0.688 "O2'" S4C 11 S4C "C3'" C3* C 0 1 N N S -22.280 -0.941 11.958 1.300 -1.696 -0.402 "C3'" S4C 12 S4C "O3'" O3* O 0 1 N N N -22.925 -0.844 10.726 1.194 -3.118 -0.502 "O3'" S4C 13 S4C "C4'" C4* C 0 1 N N R -22.847 -2.158 12.817 2.366 -1.360 0.641 "C4'" S4C 14 S4C "S4'" S4* S 0 1 N N N -21.905 -1.563 14.288 1.491 -1.498 2.245 "S4'" S4C 15 S4C OP1 O1P O 0 1 N N N -18.350 -3.496 11.612 3.436 2.764 1.589 OP1 S4C 16 S4C "C5'" C5* C 0 1 N N N -22.160 -3.401 12.297 2.928 0.048 0.488 "C5'" S4C 17 S4C "O5'" O5* O 0 1 N N N -20.780 -3.173 12.137 3.894 0.262 1.503 "O5'" S4C 18 S4C OP2 O2P O 0 1 N N N -20.092 -5.186 10.835 5.247 1.849 0.068 OP2 S4C 19 S4C P P P 0 1 N N N -19.656 -4.199 11.829 4.648 1.694 1.562 P S4C 20 S4C OP3 O3P O 0 1 N Y N ? ? ? 5.654 1.835 2.666 OP3 S4C 21 S4C "H1'" H1* H 0 1 N N N -22.076 0.950 14.771 -0.607 -2.531 1.627 "H1'" S4C 22 S4C H41 1H4 H 0 1 N N N -15.674 0.873 13.800 -4.399 1.646 4.623 H41 S4C 23 S4C H42 2H4 H 0 1 N N N -16.199 2.525 13.961 -3.122 2.841 4.569 H42 S4C 24 S4C H5 H5 H 0 1 N N N -17.244 -0.955 13.444 -1.248 2.646 3.033 H5 S4C 25 S4C H6 H6 H 0 1 N N N -19.587 -1.534 13.421 0.158 1.008 1.803 H6 S4C 26 S4C H1 H1 H 0 1 N N N -21.976 1.222 12.120 0.005 -0.000 -0.001 H1 S4C 27 S4C "H2'" H2* H 0 1 N N N -24.182 0.651 11.999 -0.758 -1.746 -1.577 "H2'" S4C 28 S4C "H3'" H3* H 0 1 N N N -21.197 -1.151 11.793 1.561 -1.330 -1.400 "H3'" S4C 29 S4C H2 H2 H 0 1 N N N -22.838 -1.671 10.267 1.742 -3.379 -1.257 H2 S4C 30 S4C "H4'" H4* H 0 1 N N N -23.938 -2.376 12.887 3.185 -2.085 0.629 "H4'" S4C 31 S4C H1P H1P H 0 1 N N N -17.662 -4.123 11.423 3.647 3.717 1.695 H1P S4C 32 S4C "H5'" 1H5* H 0 1 N N N -22.361 -4.286 12.943 2.130 0.783 0.592 "H5'" S4C 33 S4C "H5''" 2H5* H 0 0 N N N -22.630 -3.771 11.356 3.403 0.157 -0.488 "H5''" S4C 34 S4C H2P H2P H 0 1 N N N -20.919 -5.631 10.972 5.836 2.607 -0.131 H2P S4C 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 S4C N1 C2 SING N N 1 S4C N1 "C1'" SING N N 2 S4C N1 C6 SING N N 3 S4C C2 O2 DOUB N N 4 S4C C2 N3 SING N N 5 S4C N3 C4 DOUB N N 6 S4C "C1'" "C2'" SING N N 7 S4C "C1'" "S4'" SING N N 8 S4C "C1'" "H1'" SING N N 9 S4C C4 N4 SING N N 10 S4C C4 C5 SING N N 11 S4C N4 H41 SING N N 12 S4C N4 H42 SING N N 13 S4C C5 C6 DOUB N N 14 S4C C5 H5 SING N N 15 S4C C6 H6 SING N N 16 S4C "C2'" "O2'" SING N N 17 S4C "C2'" "C3'" SING N N 18 S4C "C2'" H1 SING N N 19 S4C "O2'" "H2'" SING N N 20 S4C "C3'" "O3'" SING N N 21 S4C "C3'" "C4'" SING N N 22 S4C "C3'" "H3'" SING N N 23 S4C "O3'" H2 SING N N 24 S4C "C4'" "S4'" SING N N 25 S4C "C4'" "C5'" SING N N 26 S4C "C4'" "H4'" SING N N 27 S4C OP1 P SING N N 28 S4C OP1 H1P SING N N 29 S4C "C5'" "O5'" SING N N 30 S4C "C5'" "H5'" SING N N 31 S4C "C5'" "H5''" SING N N 32 S4C "O5'" P SING N N 33 S4C OP2 P SING N N 34 S4C OP2 H2P SING N N 35 S4C P OP3 DOUB 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 S4C SMILES ACDLabs 10.04 "O=C1N=C(N)C=CN1C2SC(C(O)C2O)COP(=O)(O)O" S4C SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@@H]2S[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" S4C SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2S[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" S4C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](S2)COP(=O)(O)O)O)O" S4C SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C2C(C(C(S2)COP(=O)(O)O)O)O" S4C InChI InChI 1.03 "InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(21-8)3-19-20(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" S4C InChIKey InChI 1.03 OTHQFNYFZVVZTO-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 S4C "SYSTEMATIC NAME" ACDLabs 10.04 ;4'-thiocytidine 5'-(dihydrogen phosphate) ; S4C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-thiolan-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 S4C "Create component" 2005-07-01 RCSB S4C "Modify descriptor" 2011-06-04 RCSB #