data_5NC # _chem_comp.id 5NC _chem_comp.name "5-AZA-CYTIDINE-5'MONOPHOSPHATE" _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C8 H13 N4 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 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 308.185 _chem_comp.one_letter_code C _chem_comp.three_letter_code 5NC _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 10MH _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 5NC P P P 0 1 N N N -19.554 45.425 87.457 0.969 -0.059 -4.012 P 5NC 1 5NC OP1 O1P O 0 1 N N N -19.987 45.792 86.113 1.817 1.064 -3.556 OP1 5NC 2 5NC OP2 O2P O 0 1 N N N -18.164 45.216 87.695 1.887 -1.161 -4.743 OP2 5NC 3 5NC OP3 O3P O 0 1 N Y N -20.172 46.570 88.449 -0.136 0.488 -5.046 OP3 5NC 4 5NC "O5'" O5* O 0 1 N N N -20.244 44.074 87.736 0.235 -0.726 -2.745 "O5'" 5NC 5 5NC "C5'" C5* C 0 1 N N N -19.645 43.103 88.640 -0.559 0.296 -2.142 "C5'" 5NC 6 5NC "C4'" C4* C 0 1 N N R -20.200 41.700 88.582 -1.288 -0.275 -0.924 "C4'" 5NC 7 5NC "O4'" O4* O 0 1 N N N -19.659 41.011 87.477 -0.348 -0.646 0.108 "O4'" 5NC 8 5NC "C3'" C3* C 0 1 N N S -19.750 40.916 89.743 -2.160 0.813 -0.249 "C3'" 5NC 9 5NC "O3'" O3* O 0 1 N N N -20.664 40.979 90.896 -3.448 0.891 -0.864 "O3'" 5NC 10 5NC "C2'" C2* C 0 1 N N N -19.845 39.478 89.159 -2.272 0.286 1.201 "C2'" 5NC 11 5NC "C1'" C1* C 0 1 N N R -19.723 39.639 87.586 -1.078 -0.677 1.346 "C1'" 5NC 12 5NC N1 N1 N 0 1 N N N -18.495 39.033 86.819 -0.215 -0.239 2.445 N1 5NC 13 5NC C2 C2 C 0 1 N N N -18.543 38.846 85.406 0.011 -1.054 3.496 C2 5NC 14 5NC O2 O2 O 0 1 N N N -19.548 39.333 84.856 -0.501 -2.160 3.537 O2 5NC 15 5NC N3 N3 N 0 1 N N N -17.528 38.205 84.708 0.801 -0.642 4.491 N3 5NC 16 5NC C4 C4 C 0 1 N N N -16.363 37.770 85.331 1.357 0.560 4.442 C4 5NC 17 5NC N4 N4 N 0 1 N N N -15.343 37.265 84.618 2.168 0.979 5.467 N4 5NC 18 5NC N5 N5 N 0 1 N N N -16.196 37.849 86.650 1.126 1.371 3.400 N5 5NC 19 5NC C6 C6 C 0 1 N N N -17.280 38.538 87.465 0.359 0.982 2.413 C6 5NC 20 5NC HOP2 2HOP H 0 0 N N N -17.882 44.977 88.570 2.308 -0.721 -5.494 HOP2 5NC 21 5NC HOP3 3HOP H 0 0 N N N -19.890 46.331 89.324 -0.665 -0.272 -5.319 HOP3 5NC 22 5NC "H5'" 1H5* H 0 1 N N N -18.541 43.077 88.485 -1.289 0.661 -2.864 "H5'" 5NC 23 5NC "H5''" 2H5* H 0 0 N N N -19.694 43.483 89.686 0.083 1.118 -1.828 "H5''" 5NC 24 5NC "H4'" H4* H 0 1 N N N -21.309 41.796 88.536 -1.898 -1.132 -1.211 "H4'" 5NC 25 5NC "H3'" H3* H 0 1 N N N -18.762 41.265 90.124 -1.660 1.782 -0.273 "H3'" 5NC 26 5NC "HO'3" 3HO* H 0 0 N N N -20.373 40.472 91.645 -3.969 1.516 -0.343 "HO'3" 5NC 27 5NC "H2'" 1H2* H 0 1 N N N -19.100 38.770 89.593 -3.212 -0.246 1.342 "H2'" 5NC 28 5NC "H2''" 2H2* H 0 0 N N N -20.758 38.925 89.480 -2.187 1.107 1.913 "H2''" 5NC 29 5NC "H1'1" 1H1* H 0 0 N N N -20.559 39.073 87.114 -1.439 -1.688 1.538 "H1'1" 5NC 30 5NC HN41 1HN4 H 0 0 N N N -14.488 36.946 85.074 2.575 1.858 5.434 HN41 5NC 31 5NC HN42 2HN4 H 0 0 N N N -15.084 37.949 83.906 2.330 0.397 6.226 HN42 5NC 32 5NC H6 H6 H 0 1 N N N -17.182 38.682 88.554 0.182 1.640 1.575 H6 5NC 33 # 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 5NC P OP1 DOUB N N 1 5NC P OP2 SING N N 2 5NC P OP3 SING N N 3 5NC P "O5'" SING N N 4 5NC OP2 HOP2 SING N N 5 5NC OP3 HOP3 SING N N 6 5NC "O5'" "C5'" SING N N 7 5NC "C5'" "C4'" SING N N 8 5NC "C5'" "H5'" SING N N 9 5NC "C5'" "H5''" SING N N 10 5NC "C4'" "O4'" SING N N 11 5NC "C4'" "C3'" SING N N 12 5NC "C4'" "H4'" SING N N 13 5NC "O4'" "C1'" SING N N 14 5NC "C3'" "O3'" SING N N 15 5NC "C3'" "C2'" SING N N 16 5NC "C3'" "H3'" SING N N 17 5NC "O3'" "HO'3" SING N N 18 5NC "C2'" "C1'" SING N N 19 5NC "C2'" "H2'" SING N N 20 5NC "C2'" "H2''" SING N N 21 5NC "C1'" N1 SING N N 22 5NC "C1'" "H1'1" SING N N 23 5NC N1 C2 SING N N 24 5NC N1 C6 SING N N 25 5NC C2 O2 DOUB N N 26 5NC C2 N3 SING N N 27 5NC N3 C4 DOUB N N 28 5NC C4 N4 SING N N 29 5NC C4 N5 SING N N 30 5NC N4 HN41 SING N N 31 5NC N4 HN42 SING N N 32 5NC N5 C6 DOUB N N 33 5NC C6 H6 SING N N 34 # 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 5NC SMILES ACDLabs 10.04 "O=C1N=C(N=CN1C2OC(C(O)C2)COP(=O)(O)O)N" 5NC SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=N1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2" 5NC SMILES CACTVS 3.341 "NC1=NC(=O)N(C=N1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2" 5NC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)COP(=O)(O)O)O" 5NC SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=NC(=NC2=O)N)COP(=O)(O)O)O" 5NC InChI InChI 1.03 "InChI=1S/C8H13N4O7P/c9-7-10-3-12(8(14)11-7)6-1-4(13)5(19-6)2-18-20(15,16)17/h3-6,13H,1-2H2,(H2,9,11,14)(H2,15,16,17)/t4-,5+,6+/m0/s1" 5NC InChIKey InChI 1.03 JQHZISUSXMJEPR-KVQBGUIXSA-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 5NC "SYSTEMATIC NAME" ACDLabs 10.04 "4-amino-1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one" 5NC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-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 5NC "Create component" 1999-07-08 RCSB 5NC "Modify descriptor" 2011-06-04 RCSB #