data_CTN # _chem_comp.id CTN _chem_comp.name "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CYTIDINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-20 _chem_comp.pdbx_modified_date 2021-03-01 _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 243.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CTN _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 1UEJ _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 CTN "O5'" O5* O 0 1 N N N 30.431 23.205 3.011 -3.369 2.603 -0.738 "O5'" CTN 1 CTN "C5'" C5* C 0 1 N N N 30.158 24.290 3.863 -3.251 1.561 0.232 "C5'" CTN 2 CTN "C4'" C4* C 0 1 N N R 30.662 25.563 3.304 -2.460 0.395 -0.365 "C4'" CTN 3 CTN "O4'" O4* O 0 1 N N N 30.296 25.803 1.927 -1.093 0.789 -0.612 "O4'" CTN 4 CTN "C1'" C1* C 0 1 N N R 30.170 27.182 1.739 -0.348 -0.446 -0.687 "C1'" CTN 5 CTN N1 N1 N 0 1 Y N N 29.398 27.505 0.495 1.075 -0.199 -0.446 N1 CTN 6 CTN C6 C6 C 0 1 Y N N 28.172 26.889 0.173 2.003 -0.659 -1.333 C6 CTN 7 CTN C5 C5 C 0 1 Y N N 27.438 27.184 -0.983 3.315 -0.419 -1.102 C5 CTN 8 CTN C4 C4 C 0 1 Y N N 27.994 28.157 -1.837 3.686 0.292 0.058 C4 CTN 9 CTN N3 N3 N 0 1 Y N N 29.203 28.774 -1.536 2.748 0.720 0.893 N3 CTN 10 CTN C2 C2 C 0 1 Y N N 29.882 28.463 -0.410 1.461 0.481 0.649 C2 CTN 11 CTN O2 O2 O 0 1 N N N 30.958 29.079 -0.233 0.617 0.886 1.432 O2 CTN 12 CTN N4 N4 N 0 1 N N N 27.381 28.523 -2.967 5.013 0.545 0.320 N4 CTN 13 CTN "C2'" C2* C 0 1 N N R 29.506 27.698 2.996 -0.937 -1.334 0.432 "C2'" CTN 14 CTN "O2'" O2* O 0 1 N N N 29.940 29.026 3.277 -1.002 -2.699 0.014 "O2'" CTN 15 CTN "C3'" C3* C 0 1 N N S 29.853 26.644 4.045 -2.359 -0.765 0.650 "C3'" CTN 16 CTN "O3'" O3* O 0 1 N N N 30.712 27.122 5.065 -3.345 -1.761 0.372 "O3'" CTN 17 CTN "H5'" H5* H 0 1 N N N 30.107 22.387 3.370 -3.873 3.316 -0.323 "H5'" CTN 18 CTN "H5'1" 1H5* H 0 0 N N N 30.555 24.111 4.890 -4.245 1.216 0.519 "H5'1" CTN 19 CTN "H5'2" 2H5* H 0 0 N N N 29.072 24.354 4.105 -2.730 1.940 1.112 "H5'2" CTN 20 CTN "H4'" H4* H 0 1 N N N 31.773 25.556 3.397 -2.929 0.052 -1.287 "H4'" CTN 21 CTN "H1'" H1* H 0 1 N N N 31.158 27.674 1.583 -0.492 -0.917 -1.660 "H1'" CTN 22 CTN H6 H6 H 0 1 N N N 27.764 26.133 0.865 1.694 -1.205 -2.212 H6 CTN 23 CTN H5 H5 H 0 1 N N N 26.482 26.682 -1.207 4.067 -0.774 -1.791 H5 CTN 24 CTN HN41 1HN4 H 0 0 N N N 26.434 28.817 -2.730 5.265 1.038 1.116 HN41 CTN 25 CTN HN42 2HN4 H 0 0 N N N 27.784 29.227 -3.585 5.697 0.227 -0.291 HN42 CTN 26 CTN "H2'" H2* H 0 1 N N N 28.399 27.812 2.936 -0.344 -1.241 1.342 "H2'" CTN 27 CTN H1 H1 H 0 1 N N N 29.523 29.350 4.067 -1.432 -3.189 0.728 H1 CTN 28 CTN "H3'" H3* H 0 1 N N N 28.902 26.302 4.516 -2.470 -0.393 1.669 "H3'" CTN 29 CTN H2 H2 H 0 1 N N N 30.213 27.789 5.522 -4.208 -1.334 0.465 H2 CTN 30 # # 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 CTN "O5'" "C5'" SING N N 1 CTN "O5'" "H5'" SING N N 2 CTN "C5'" "C4'" SING N N 3 CTN "C5'" "H5'1" SING N N 4 CTN "C5'" "H5'2" SING N N 5 CTN "C4'" "O4'" SING N N 6 CTN "C4'" "C3'" SING N N 7 CTN "C4'" "H4'" SING N N 8 CTN "O4'" "C1'" SING N N 9 CTN "C1'" N1 SING N N 10 CTN "C1'" "C2'" SING N N 11 CTN "C1'" "H1'" SING N N 12 CTN N1 C6 SING Y N 13 CTN N1 C2 SING Y N 14 CTN C6 C5 DOUB Y N 15 CTN C6 H6 SING N N 16 CTN C5 C4 SING Y N 17 CTN C5 H5 SING N N 18 CTN C4 N3 DOUB Y N 19 CTN C4 N4 SING N N 20 CTN N3 C2 SING Y N 21 CTN C2 O2 DOUB N N 22 CTN N4 HN41 SING N N 23 CTN N4 HN42 SING N N 24 CTN "C2'" "O2'" SING N N 25 CTN "C2'" "C3'" SING N N 26 CTN "C2'" "H2'" SING N N 27 CTN "O2'" H1 SING N N 28 CTN "C3'" "O3'" SING N N 29 CTN "C3'" "H3'" SING N N 30 CTN "O3'" H2 SING N N 31 # # 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 CTN SMILES ACDLabs 10.04 "O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO" CTN SMILES_CANONICAL CACTVS 3.341 "NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O" CTN SMILES CACTVS 3.341 "NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O" CTN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O" CTN SMILES "OpenEye OEToolkits" 1.5.0 "C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O" CTN InChI InChI 1.03 "InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1" CTN InChIKey InChI 1.03 UHDGCWIWMRVCDJ-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 CTN "SYSTEMATIC NAME" ACDLabs 10.04 cytidine CTN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CTN "Create component" 2003-05-20 RCSB CTN "Modify descriptor" 2011-06-04 RCSB CTN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CTN _pdbx_chem_comp_synonyms.name CYTIDINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##