data_4AC # _chem_comp.id 4AC _chem_comp.name "N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C11 H16 N3 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-01-18 _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 365.233 _chem_comp.one_letter_code N _chem_comp.three_letter_code 4AC _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 EBI # 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 4AC OP3 O3P O 0 1 N Y N ? ? ? 1.198 0.588 -4.548 OP3 4AC 1 4AC P P P 0 1 N N N -4.977 17.382 4.362 2.787 0.324 -4.407 P 4AC 2 4AC OP1 O1P O 0 1 N N N -4.042 16.480 5.088 3.659 1.172 -5.286 OP1 4AC 3 4AC OP2 O2P O 0 1 N N N -4.273 18.587 3.811 2.921 -1.270 -4.647 OP2 4AC 4 4AC "O5'" O5* O 0 1 N N N -6.275 17.790 5.181 3.063 0.476 -2.819 "O5'" 4AC 5 4AC "C5'" C5* C 0 1 N N N -6.490 19.151 5.631 2.282 -0.292 -1.921 "C5'" 4AC 6 4AC "C4'" C4* C 0 1 N N R -6.709 19.097 7.127 2.725 0.023 -0.498 "C4'" 4AC 7 4AC "O4'" O4* O 0 1 N N N -7.416 17.927 7.479 2.470 1.422 -0.246 "O4'" 4AC 8 4AC "C3'" C3* C 0 1 N N S -5.438 19.060 7.966 1.940 -0.742 0.560 "C3'" 4AC 9 4AC "O3'" O3* O 0 1 N N N -4.838 20.344 8.154 2.742 -0.809 1.739 "O3'" 4AC 10 4AC "C2'" C2* C 0 1 N N R -5.948 18.451 9.270 0.748 0.163 0.786 "C2'" 4AC 11 4AC "O2'" O2* O 0 1 N N N -6.549 19.500 10.017 0.137 -0.058 2.041 "O2'" 4AC 12 4AC "C1'" C1* C 0 1 N N R -6.988 17.459 8.776 1.373 1.543 0.675 "C1'" 4AC 13 4AC N1 N1 N 0 1 N N N -6.341 16.135 8.649 0.452 2.524 0.177 N1 4AC 14 4AC C2 C2 C 0 1 N N N -6.251 15.361 9.795 -0.310 3.348 1.043 C2 4AC 15 4AC O2 O2 O 0 1 N N N -6.721 15.768 10.854 -0.205 3.248 2.267 O2 4AC 16 4AC N3 N3 N 0 1 N N N -5.639 14.143 9.694 -1.180 4.274 0.492 N3 4AC 17 4AC C4 C4 C 0 1 N N N -5.118 13.694 8.515 -1.304 4.394 -0.804 C4 4AC 18 4AC N4 N4 N 0 1 N N N -4.548 12.492 8.486 -2.152 5.297 -1.374 N4 4AC 19 4AC C5 C5 C 0 1 N N N -5.212 14.506 7.352 -0.524 3.549 -1.744 C5 4AC 20 4AC C6 C6 C 0 1 N N N -5.815 15.698 7.469 0.307 2.665 -1.195 C6 4AC 21 4AC C7 C7 C 0 1 N N N -3.974 11.916 7.422 -2.955 6.163 -0.648 C7 4AC 22 4AC O7 O7 O 0 1 N N N -3.941 12.436 6.280 -3.014 6.239 0.578 O7 4AC 23 4AC CM7 CM7 C 0 1 N N N -3.306 10.567 7.602 -3.816 7.025 -1.532 CM7 4AC 24 4AC HOP3 3HOP H 0 0 N N N -0.597 0.576 -0.463 0.799 0.616 -5.443 HOP3 4AC 25 4AC HOP2 2HOP H 0 0 N N N -4.897 19.293 3.695 2.886 -1.617 -5.563 HOP2 4AC 26 4AC "H5'" 1H5* H 0 1 N N N -7.360 19.596 5.125 1.229 -0.035 -2.051 "H5'" 4AC 27 4AC "H5''" 2H5* H 0 0 N N N -5.613 19.772 5.397 2.428 -1.352 -2.133 "H5''" 4AC 28 4AC "H4'" H4* H 0 1 N N N -7.254 20.028 7.342 3.804 -0.139 -0.410 "H4'" 4AC 29 4AC "H3'" H3* H 0 1 N N N -4.624 18.491 7.493 1.675 -1.764 0.277 "H3'" 4AC 30 4AC "HO3'" H3T H 0 0 N Y N -5.516 21.008 8.196 3.447 -0.153 1.628 "HO3'" 4AC 31 4AC "H2'" H2* H 0 1 N N N -5.190 17.976 9.911 -0.000 0.004 -0.000 "H2'" 4AC 32 4AC "HO2'" 2HO* H 0 0 N N N -7.460 19.289 10.184 -0.494 0.669 2.185 "HO2'" 4AC 33 4AC "H1'" H1* H 0 1 N N N -7.845 17.374 9.460 1.754 1.910 1.633 "H1'" 4AC 34 4AC H4 H4 H 0 1 N N N -4.548 11.970 9.339 -2.199 5.337 -2.389 H4 4AC 35 4AC H5 H5 H 0 1 N N N -4.811 14.174 6.406 -0.639 3.662 -2.814 H5 4AC 36 4AC H6 H6 H 0 1 N N N -5.887 16.334 6.599 0.914 2.009 -1.808 H6 4AC 37 4AC HM71 1HM7 H 0 0 N N N -3.562 9.915 6.754 -4.076 7.946 -1.003 HM71 4AC 38 4AC HM72 2HM7 H 0 0 N N N -3.657 10.106 8.537 -4.731 6.481 -1.784 HM72 4AC 39 4AC HM73 3HM7 H 0 0 N N N -2.215 10.700 7.646 -3.290 7.294 -2.453 HM73 4AC 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 4AC OP3 P SING N N 1 4AC OP3 HOP3 SING N N 2 4AC P OP1 DOUB N N 3 4AC P OP2 SING N N 4 4AC P "O5'" SING N N 5 4AC OP2 HOP2 SING N N 6 4AC "O5'" "C5'" SING N N 7 4AC "C5'" "C4'" SING N N 8 4AC "C5'" "H5'" SING N N 9 4AC "C5'" "H5''" SING N N 10 4AC "C4'" "O4'" SING N N 11 4AC "C4'" "C3'" SING N N 12 4AC "C4'" "H4'" SING N N 13 4AC "O4'" "C1'" SING N N 14 4AC "C3'" "O3'" SING N N 15 4AC "C3'" "C2'" SING N N 16 4AC "C3'" "H3'" SING N N 17 4AC "O3'" "HO3'" SING N N 18 4AC "C2'" "O2'" SING N N 19 4AC "C2'" "C1'" SING N N 20 4AC "C2'" "H2'" SING N N 21 4AC "O2'" "HO2'" SING N N 22 4AC "C1'" N1 SING N N 23 4AC "C1'" "H1'" SING N N 24 4AC N1 C2 SING N N 25 4AC N1 C6 SING N N 26 4AC C2 O2 DOUB N N 27 4AC C2 N3 SING N N 28 4AC N3 C4 DOUB N N 29 4AC C4 N4 SING N N 30 4AC C4 C5 SING N N 31 4AC N4 C7 SING N N 32 4AC N4 H4 SING N N 33 4AC C5 C6 DOUB N N 34 4AC C5 H5 SING N N 35 4AC C6 H6 SING N N 36 4AC C7 O7 DOUB N N 37 4AC C7 CM7 SING N N 38 4AC CM7 HM71 SING N N 39 4AC CM7 HM72 SING N N 40 4AC CM7 HM73 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 4AC SMILES ACDLabs 10.04 "O=C(NC1=NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O)C" 4AC SMILES_CANONICAL CACTVS 3.341 "CC(=O)NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O" 4AC SMILES CACTVS 3.341 "CC(=O)NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O" 4AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" 4AC SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1=NC(=O)N(C=C1)C2C(C(C(O2)COP(=O)(O)O)O)O" 4AC InChI InChI 1.03 "InChI=1S/C11H16N3O9P/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(23-10)4-22-24(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H2,19,20,21)(H,12,13,15,18)/t6-,8-,9-,10-/m1/s1" 4AC InChIKey InChI 1.03 ZVZPSHDOUJPFEV-PEBGCTIMSA-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 4AC "SYSTEMATIC NAME" ACDLabs 10.04 ;N-acetylcytidine 5'-(dihydrogen phosphate) ; 4AC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-acetamido-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 4AC "Create component" 2001-01-18 EBI 4AC "Modify descriptor" 2011-06-04 RCSB #