data_ZCY # _chem_comp.id ZCY _chem_comp.name "(S)-1'-(2',3'-DIHYDROXYPROPYL)-CYTOSINE" _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ? _chem_comp.formula "C7 H12 N3 O6 P" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-28 _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 265.160 _chem_comp.one_letter_code C _chem_comp.three_letter_code ZCY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2JJA _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 ZCY O2 O2 O 0 1 N N N 1.310 3.138 24.014 2.410 -1.969 -0.520 O2 ZCY 1 ZCY C2 C2 C 0 1 N N N 2.291 3.920 24.080 2.928 -0.882 -0.320 C2 ZCY 2 ZCY N3 N3 N 0 1 N N N 2.077 5.220 24.326 4.158 -0.826 0.188 N3 ZCY 3 ZCY C4 C4 C 0 1 N N N 3.129 6.042 24.423 4.744 0.342 0.415 C4 ZCY 4 ZCY N4 N4 N 0 1 N N N 2.910 7.342 24.667 6.015 0.388 0.940 N4 ZCY 5 ZCY C5 C5 C 0 1 N N N 4.443 5.569 24.303 4.058 1.536 0.114 C5 ZCY 6 ZCY C6 C6 C 0 1 N N N 4.637 4.233 24.041 2.808 1.463 -0.402 C6 ZCY 7 ZCY N1 N1 N 0 1 N N N 3.563 3.446 23.930 2.249 0.240 -0.623 N1 ZCY 8 ZCY C1G C1G C 0 1 N N N 3.748 2.027 23.591 0.900 0.146 -1.186 C1G ZCY 9 ZCY C2G C2G C 0 1 N N S 3.624 1.101 24.765 -0.127 0.134 -0.052 C2G ZCY 10 ZCY O2G O2G O 0 1 N N N 4.690 1.372 25.675 0.114 -0.989 0.798 O2G ZCY 11 ZCY C3G C3G C 0 1 N N N 3.710 -0.337 24.308 -1.536 0.036 -0.640 C3G ZCY 12 ZCY O3G O3G O 0 1 N N N 4.825 -0.523 23.436 -2.499 0.143 0.410 O3G ZCY 13 ZCY P P P 0 1 N N N 5.780 -1.807 23.561 -4.087 0.081 0.153 P ZCY 14 ZCY O2P O2P O 0 1 N N N 4.967 -3.003 23.975 -4.538 1.353 -0.725 O2P ZCY 15 ZCY O1P O1P O 0 1 N N N 7.024 -1.478 24.337 -4.421 -1.164 -0.575 O1P ZCY 16 ZCY OXT OXT O 0 1 N Y N ? ? ? -4.860 0.101 1.564 OXT ZCY 17 ZCY H4N1 H4N1 H 0 0 N N N 3.779 7.835 24.714 6.484 -0.436 1.146 H4N1 ZCY 18 ZCY H4N2 H4N2 H 0 0 N N N 2.009 7.758 24.785 6.441 1.243 1.105 H4N2 ZCY 19 ZCY H5 H5 H 0 1 N N N 5.283 6.238 24.414 4.521 2.495 0.293 H5 ZCY 20 ZCY H6 H6 H 0 1 N N N 5.633 3.830 23.928 2.262 2.363 -0.641 H6 ZCY 21 ZCY H1G1 H1G1 H 0 0 N N N 2.978 1.749 22.856 0.717 1.003 -1.834 H1G1 ZCY 22 ZCY H1G2 H1G2 H 0 0 N N N 4.772 1.919 23.203 0.812 -0.773 -1.765 H1G2 ZCY 23 ZCY H2G H2G H 0 1 N N N 5.508 1.432 25.196 0.052 -1.843 0.348 H2G ZCY 24 ZCY H3G1 H3G1 H 0 0 N N N 3.829 -0.987 25.187 -1.687 0.844 -1.356 H3G1 ZCY 25 ZCY H3G2 H3G2 H 0 0 N N N 2.788 -0.592 23.764 -1.653 -0.923 -1.145 H3G2 ZCY 26 ZCY H2P H2P H 0 1 N N N 4.796 -3.548 23.216 -4.350 2.205 -0.309 H2P ZCY 27 ZCY H2 H2 H 0 1 N N N 2.652 1.259 25.256 -0.038 1.053 0.528 H2 ZCY 28 ZCY HXT HXT H 0 1 N N N ? ? ? -5.824 0.066 1.486 HXT ZCY 29 # 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 ZCY O2 C2 DOUB N N 1 ZCY C2 N3 SING N N 2 ZCY C2 N1 SING N N 3 ZCY N3 C4 DOUB N N 4 ZCY C4 N4 SING N N 5 ZCY C4 C5 SING N N 6 ZCY C5 C6 DOUB N N 7 ZCY C6 N1 SING N N 8 ZCY N1 C1G SING N N 9 ZCY C1G C2G SING N N 10 ZCY C2G O2G SING N N 11 ZCY C2G C3G SING N N 12 ZCY O2G H2G SING N N 13 ZCY C3G O3G SING N N 14 ZCY O3G P SING N N 15 ZCY P O2P SING N N 16 ZCY P O1P DOUB N N 17 ZCY N4 H4N1 SING N N 18 ZCY N4 H4N2 SING N N 19 ZCY C5 H5 SING N N 20 ZCY C6 H6 SING N N 21 ZCY C1G H1G1 SING N N 22 ZCY C1G H1G2 SING N N 23 ZCY C2G H2 SING N N 24 ZCY C3G H3G1 SING N N 25 ZCY C3G H3G2 SING N N 26 ZCY O2P H2P SING N N 27 ZCY P OXT SING N N 28 ZCY OXT HXT SING N N 29 # 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 ZCY SMILES ACDLabs 10.04 "O=C1N=C(C=CN1CC(O)COP(=O)(O)O)N" ZCY SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C[C@H](O)CO[P](O)(O)=O)C=C1" ZCY SMILES CACTVS 3.341 "NC1=NC(=O)N(C[CH](O)CO[P](O)(O)=O)C=C1" ZCY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C[C@@H](COP(=O)(O)O)O" ZCY SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)CC(COP(=O)(O)O)O" ZCY InChI InChI 1.03 "InChI=1S/C7H12N3O6P/c8-6-1-2-10(7(12)9-6)3-5(11)4-16-17(13,14)15/h1-2,5,11H,3-4H2,(H2,8,9,12)(H2,13,14,15)/t5-/m0/s1" ZCY InChIKey InChI 1.03 IQHBYFSDRWZBDG-YFKPBYRVSA-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 ZCY "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-3-(4-amino-2-oxopyrimidin-1(2H)-yl)-2-hydroxypropyl dihydrogen phosphate" ZCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-3-(4-amino-2-oxo-pyrimidin-1-yl)-2-hydroxy-propyl] 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 ZCY "Create component" 2008-03-28 EBI ZCY "Modify descriptor" 2011-06-04 RCSB #