data_829 # _chem_comp.id 829 _chem_comp.name "5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-28 _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 347.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 829 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3KE1 _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 829 N1 N1 N 0 1 N N N 20.663 -34.086 2.974 -2.936 0.418 0.465 N1 829 1 829 C2 C2 C 0 1 N N N 19.646 -33.388 3.554 -3.044 0.806 -0.819 C2 829 2 829 O2 O2 O 0 1 N N N 19.051 -33.809 4.571 -2.361 0.261 -1.670 O2 829 3 829 N3 N3 N 0 1 N N N 19.213 -32.194 3.051 -3.884 1.776 -1.176 N3 829 4 829 C4 C4 C 0 1 N N N 19.776 -31.635 1.957 -4.638 2.386 -0.271 C4 829 5 829 N4 N4 N 0 1 N N N 19.332 -30.451 1.471 -5.503 3.386 -0.652 N4 829 6 829 C5 C5 C 0 1 N N N 20.828 -32.311 1.349 -4.549 2.003 1.083 C5 829 7 829 C6 C6 C 0 1 N N N 21.249 -33.527 1.886 -3.695 1.011 1.429 C6 829 8 829 C07 C07 C 0 1 N N N 25.557 -34.661 0.817 3.391 -0.474 -0.739 C07 829 9 829 C08 C08 C 0 1 Y N N 27.162 -36.696 0.667 4.244 1.014 1.088 C08 829 10 829 C09 C09 C 0 1 Y N N 28.234 -37.355 0.032 5.245 1.817 1.599 C09 829 11 829 "C1'" C1* C 0 1 N N R 21.185 -35.380 3.522 -2.004 -0.652 0.827 C1* 829 12 829 N10 N10 N 0 1 Y N N 28.852 -36.791 -1.035 6.366 2.007 0.933 N10 829 13 829 C11 C11 C 0 1 Y N N 28.455 -35.586 -1.505 6.587 1.448 -0.240 C11 829 14 829 C12 C12 C 0 1 Y N N 27.390 -34.893 -0.909 5.639 0.631 -0.825 C12 829 15 829 C13 C13 C 0 1 Y N N 26.727 -35.437 0.206 4.437 0.396 -0.152 C13 829 16 829 O15 O15 O 0 1 N N N 24.857 -34.034 0.032 3.573 -0.995 -1.822 O15 829 17 829 "C2'" C2* C 0 1 N N R 21.291 -36.556 2.531 -2.395 -1.969 0.121 C2* 829 18 829 "O2'" O2* O 0 1 N N N 21.019 -37.827 3.153 -3.138 -2.811 1.005 O2* 829 19 829 "C3'" C3* C 0 1 N N S 22.749 -36.566 2.080 -1.041 -2.621 -0.237 C3* 829 20 829 "O3'" O3* O 0 1 N N N 23.239 -37.849 1.650 -0.905 -3.884 0.416 O3* 829 21 829 "C4'" C4* C 0 1 N N R 23.464 -36.082 3.331 0.009 -1.621 0.296 C4* 829 22 829 "O4'" O4* O 0 1 N N N 22.543 -35.153 3.964 -0.678 -0.351 0.338 O4* 829 23 829 "C5'" C5* C 0 1 N N N 24.940 -35.663 3.081 1.206 -1.547 -0.655 C5* 829 24 829 "N5'" N5* N 0 1 N N N 25.253 -34.587 2.131 2.239 -0.687 -0.073 N5* 829 25 829 HN4 HN4 H 0 1 N N N 18.576 -29.977 1.923 -5.562 3.647 -1.584 HN4 829 26 829 HN4A HN4A H 0 0 N N N 19.760 -30.051 0.660 -6.053 3.830 0.012 HN4A 829 27 829 H5 H5 H 0 1 N N N 21.311 -31.901 0.475 -5.156 2.490 1.832 H5 829 28 829 H6 H6 H 0 1 N N N 22.074 -34.044 1.417 -3.609 0.699 2.460 H6 829 29 829 H08 H08 H 0 1 N N N 26.671 -37.158 1.511 3.328 0.862 1.639 H08 829 30 829 H09 H09 H 0 1 N N N 28.565 -38.316 0.398 5.107 2.295 2.557 H09 829 31 829 "H1'" H1* H 0 1 N N N 20.458 -35.664 4.297 -1.987 -0.790 1.908 H1* 829 32 829 H11 H11 H 0 1 N N N 28.965 -35.151 -2.352 7.520 1.632 -0.751 H11 829 33 829 H12 H12 H 0 1 N N N 27.078 -33.939 -1.308 5.826 0.176 -1.787 H12 829 34 829 "H2'" H2* H 0 1 N N N 20.562 -36.425 1.717 -2.971 -1.762 -0.781 H2* 829 35 829 "HO2'" HO2* H 0 0 N N N 21.096 -38.519 2.507 -3.409 -3.651 0.613 HO2* 829 36 829 "H3'" H3* H 0 1 N N N 22.907 -35.947 1.184 -0.945 -2.736 -1.316 H3* 829 37 829 "HO3'" HO3* H 0 0 N N N 24.148 -37.769 1.387 -1.577 -4.532 0.163 HO3* 829 38 829 "H4'" H4* H 0 1 N N N 23.671 -36.874 4.066 0.335 -1.909 1.296 H4* 829 39 829 "H5'" H5* H 0 1 N N N 25.331 -35.332 4.054 1.610 -2.547 -0.808 H5* 829 40 829 "H5'A" H5*A H 0 0 N N N 25.451 -36.561 2.702 0.885 -1.134 -1.611 H5*A 829 41 829 "HN5'" HN5* H 0 0 N N N 25.239 -33.663 2.514 2.094 -0.270 0.790 HN5* 829 42 # 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 829 C6 N1 SING N N 1 829 N1 "C1'" SING N N 2 829 N1 C2 SING N N 3 829 N3 C2 SING N N 4 829 C2 O2 DOUB N N 5 829 C4 N3 DOUB N N 6 829 C5 C4 SING N N 7 829 N4 C4 SING N N 8 829 N4 HN4 SING N N 9 829 N4 HN4A SING N N 10 829 C5 C6 DOUB N N 11 829 C5 H5 SING N N 12 829 C6 H6 SING N N 13 829 O15 C07 DOUB N N 14 829 C13 C07 SING N N 15 829 C07 "N5'" SING N N 16 829 C09 C08 DOUB Y N 17 829 C13 C08 SING Y N 18 829 C08 H08 SING N N 19 829 N10 C09 SING Y N 20 829 C09 H09 SING N N 21 829 "C2'" "C1'" SING N N 22 829 "C1'" "O4'" SING N N 23 829 "C1'" "H1'" SING N N 24 829 C11 N10 DOUB Y N 25 829 C11 C12 SING Y N 26 829 C11 H11 SING N N 27 829 C12 C13 DOUB Y N 28 829 C12 H12 SING N N 29 829 "C3'" "C2'" SING N N 30 829 "C2'" "O2'" SING N N 31 829 "C2'" "H2'" SING N N 32 829 "O2'" "HO2'" SING N N 33 829 "O3'" "C3'" SING N N 34 829 "C3'" "C4'" SING N N 35 829 "C3'" "H3'" SING N N 36 829 "O3'" "HO3'" SING N N 37 829 "C5'" "C4'" SING N N 38 829 "C4'" "O4'" SING N N 39 829 "C4'" "H4'" SING N N 40 829 "N5'" "C5'" SING N N 41 829 "C5'" "H5'" SING N N 42 829 "C5'" "H5'A" SING N N 43 829 "N5'" "HN5'" SING N N 44 # 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 829 SMILES ACDLabs 11.02 "O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3ccncc3" 829 SMILES_CANONICAL CACTVS 3.352 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](O)[C@H]2O" 829 SMILES CACTVS 3.352 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)c3ccncc3)[CH](O)[CH]2O" 829 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cnccc1C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O" 829 SMILES "OpenEye OEToolkits" 1.7.0 "c1cnccc1C(=O)NCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O" 829 InChI InChI 1.03 "InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21)9(25-14)7-18-13(23)8-1-4-17-5-2-8/h1-6,9,11-12,14,21-22H,7H2,(H,18,23)(H2,16,19,24)/t9-,11-,12-,14-/m1/s1" 829 InChIKey InChI 1.03 XQXWUTWGJVGDNS-XIDUGBJDSA-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 829 "SYSTEMATIC NAME" ACDLabs 11.02 "5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine" 829 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[[(2R,3S,4R,5R)-5-(4-azanyl-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]pyridine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 829 "Create component" 2009-10-28 RCSB 829 "Modify aromatic_flag" 2011-06-04 RCSB 829 "Modify descriptor" 2011-06-04 RCSB #