data_CH # _chem_comp.id CH _chem_comp.name ;N3-PROTONATED CYTIDINE-5'-MONOPHOSPHATE ; _chem_comp.type "RNA LINKING" _chem_comp.pdbx_type ATOMN _chem_comp.formula "C9 H15 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id C _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _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 324.204 _chem_comp.one_letter_code C _chem_comp.three_letter_code CH _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 Y _chem_comp.pdbx_model_coordinates_db_code 1KOS _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 CH OP3 O3P O 0 1 N Y N -7.677 -3.826 -4.414 -4.977 0.089 -0.423 OP3 CH 1 CH P P P 0 1 N N N -7.437 -2.235 -4.522 -4.091 -0.990 0.070 P CH 2 CH OP1 O1P O 0 1 N N N -8.014 -1.611 -3.313 -3.632 -1.914 -1.165 OP1 CH 3 CH OP2 O2P O 0 1 N N N -6.008 -2.013 -4.810 -4.886 -1.887 1.145 OP2 CH 4 CH "O5'" O5* O 0 1 N N N -8.345 -1.800 -5.813 -2.793 -0.341 0.768 "O5'" CH 5 CH "C5'" C5* C 0 1 N N N -8.537 -2.595 -7.009 -2.200 0.532 -0.195 "C5'" CH 6 CH "C4'" C4* C 0 1 N N R -7.342 -2.521 -7.948 -0.954 1.184 0.407 "C4'" CH 7 CH "O4'" O4* O 0 1 N N N -6.203 -2.857 -7.171 0.068 0.192 0.645 "O4'" CH 8 CH "C3'" C3* C 0 1 N N S -7.339 -3.495 -9.133 -0.320 2.169 -0.600 "C3'" CH 9 CH "O3'" O3* O 0 1 N N N -6.465 -3.009 -10.168 -0.722 3.510 -0.310 "O3'" CH 10 CH "C2'" C2* C 0 1 N N R -6.769 -4.723 -8.425 1.203 2.001 -0.383 "C2'" CH 11 CH "O2'" O2* O 0 1 N N N -6.281 -5.760 -9.271 1.787 3.234 0.045 "O2'" CH 12 CH "C1'" C1* C 0 1 N N R -5.641 -4.069 -7.620 1.306 0.932 0.727 "C1'" CH 13 CH N1 N1 N 1 1 N N N -5.100 -4.838 -6.463 2.446 0.047 0.478 N1 CH 14 CH C2 C2 C 0 1 N N N -3.751 -4.636 -6.154 2.506 -0.637 -0.663 C2 CH 15 CH O2 O2 O 0 1 N N N -3.019 -3.875 -6.788 1.610 -0.516 -1.481 O2 CH 16 CH N3 N3 N 0 1 N N N -3.267 -5.348 -5.075 3.540 -1.456 -0.932 N3 CH 17 CH C4 C4 C 0 1 N N N -4.038 -6.208 -4.333 4.547 -1.605 -0.021 C4 CH 18 CH N4 N4 N 0 1 N N N -3.470 -6.838 -3.305 5.603 -2.439 -0.279 N4 CH 19 CH C5 C5 C 0 1 N N N -5.411 -6.400 -4.669 4.484 -0.892 1.167 C5 CH 20 CH C6 C6 C 0 1 N N N -5.894 -5.704 -5.726 3.398 -0.057 1.390 C6 CH 21 CH HOP3 3HOP H 0 0 N N N -7.306 -4.227 -5.191 ? ? ? HOP3 CH 22 CH HOP2 2HOP H 0 0 N N N -5.866 -1.075 -4.873 -5.654 -2.255 0.688 HOP2 CH 23 CH "H5'" 1H5* H 0 1 N N N -9.436 -2.272 -7.536 -2.915 1.305 -0.475 "H5'" CH 24 CH "H5''" 2H5* H 0 0 N N N -8.675 -3.630 -6.696 -1.919 -0.040 -1.080 "H5''" CH 25 CH "H4'" H4* H 0 1 N N N -7.243 -1.501 -8.317 -1.206 1.699 1.334 "H4'" CH 26 CH "H3'" H3* H 0 1 N N N -8.346 -3.631 -9.531 -0.593 1.902 -1.620 "H3'" CH 27 CH "HO3'" H3T H 0 0 N Y N -6.463 -3.612 -10.901 -0.298 4.077 -0.968 "HO3'" CH 28 CH "H2'" H2* H 0 1 N N N -7.553 -5.116 -7.780 1.682 1.649 -1.296 "H2'" CH 29 CH "HO2'" 2HO* H 0 0 N N N -6.053 -6.490 -8.689 1.637 3.875 -0.663 "HO2'" CH 30 CH "H1'" H1* H 0 1 N N N -4.844 -3.677 -8.250 1.400 1.406 1.704 "H1'" CH 31 CH HN3 HN3 H 0 1 N N N -2.294 -5.211 -4.840 3.566 -1.946 -1.769 HN3 CH 32 CH H41 1H4 H 0 1 N N N -2.495 -6.682 -3.095 6.316 -2.534 0.372 H41 CH 33 CH H42 2H4 H 0 1 N N N -4.015 -7.470 -2.737 5.637 -2.936 -1.111 H42 CH 34 CH H5 H5 H 0 1 N N N -6.031 -7.088 -4.091 5.266 -0.985 1.906 H5 CH 35 CH H6 H6 H 0 1 N N N -6.951 -5.842 -5.981 3.329 0.506 2.309 H6 CH 36 # 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 CH OP3 P SING N N 1 CH OP3 HOP3 SING N N 2 CH P OP1 DOUB N N 3 CH P OP2 SING N N 4 CH P "O5'" SING N N 5 CH OP2 HOP2 SING N N 6 CH "O5'" "C5'" SING N N 7 CH "C5'" "C4'" SING N N 8 CH "C5'" "H5'" SING N N 9 CH "C5'" "H5''" SING N N 10 CH "C4'" "O4'" SING N N 11 CH "C4'" "C3'" SING N N 12 CH "C4'" "H4'" SING N N 13 CH "O4'" "C1'" SING N N 14 CH "C3'" "O3'" SING N N 15 CH "C3'" "C2'" SING N N 16 CH "C3'" "H3'" SING N N 17 CH "O3'" "HO3'" SING N N 18 CH "C2'" "O2'" SING N N 19 CH "C2'" "C1'" SING N N 20 CH "C2'" "H2'" SING N N 21 CH "O2'" "HO2'" SING N N 22 CH "C1'" N1 SING N N 23 CH "C1'" "H1'" SING N N 24 CH N1 C2 SING N N 25 CH N1 C6 DOUB N N 26 CH C2 O2 DOUB N N 27 CH C2 N3 SING N N 28 CH N3 C4 SING N N 29 CH N3 HN3 SING N N 30 CH C4 N4 SING N N 31 CH C4 C5 DOUB N N 32 CH N4 H41 SING N N 33 CH N4 H42 SING N N 34 CH C5 C6 SING N N 35 CH C5 H5 SING N N 36 CH C6 H6 SING N N 37 # 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 CH SMILES ACDLabs 10.04 "O=C1NC(N)=CC=[N+]1C2OC(C(O)C2O)COP(=O)(O)O" CH SMILES_CANONICAL CACTVS 3.341 "NC1=CC=[N+]([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1" CH SMILES CACTVS 3.341 "NC1=CC=[N+]([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N1" CH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1=C(NC(=O)[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N" CH SMILES "OpenEye OEToolkits" 1.5.0 "C1=C(NC(=O)[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)N" CH InChI InChI 1.03 "InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H4,10,11,15,16,17,18)/p+1/t4-,6-,7-,8-/m1/s1" CH InChIKey InChI 1.03 ULTJSGLMABORQB-XVFCMESISA-O # 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 CH "SYSTEMATIC NAME" ACDLabs 10.04 ;5'-cytidylic acid ; CH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(4-amino-2-oxo-3H-pyrimidin-1-ium-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 CH "Create component" 1999-07-08 EBI CH "Modify descriptor" 2011-06-04 RCSB #