data_C43
# 
_chem_comp.id                                    C43 
_chem_comp.name                                  "2'-O-METHYOXYETHYL-CYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "RNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C12 H20 N3 O9 P" 
_chem_comp.mon_nstd_parent_comp_id               C 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-05-12 
_chem_comp.pdbx_modified_date                    2013-02-19 
_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                        381.276 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C43 
_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        468D 
_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 
C43 P      P      P 0 1 N N N 16.306 4.002  21.558 4.988  -0.040 -0.112 P      C43 1  
C43 OP3    OP3    O 0 1 N Y N 17.387 3.751  22.562 5.756  -1.439 -0.320 OP3    C43 2  
C43 OP2    OP2    O 0 1 N N N 15.631 5.390  21.980 5.826  0.887  0.904  OP2    C43 3  
C43 OP1    OP1    O 0 1 N N N 16.633 3.936  20.106 4.858  0.650  -1.415 OP1    C43 4  
C43 "O5'"  "O5'"  O 0 1 N N N 15.154 2.941  21.811 3.524  -0.317 0.497  "O5'"  C43 5  
C43 "C5'"  "C5'"  C 0 1 N N N 14.677 2.670  23.122 2.505  -1.021 -0.215 "C5'"  C43 6  
C43 "C4'"  "C4'"  C 0 1 N N R 13.606 1.628  23.050 1.245  -1.107 0.649  "C4'"  C43 7  
C43 "O4'"  "O4'"  O 0 1 N N N 12.390 2.215  22.505 0.691  0.207  0.837  "O4'"  C43 8  
C43 "C3'"  "C3'"  C 0 1 N N R 13.893 0.488  22.092 0.176  -1.956 -0.066 "C3'"  C43 9  
C43 "O3'"  "O3'"  O 0 1 N N N 14.754 -0.510 22.580 -0.171 -3.093 0.727  "O3'"  C43 10 
C43 "C2'"  "C2'"  C 0 1 N N R 12.498 -0.044 21.806 -1.036 -1.003 -0.206 "C2'"  C43 11 
C43 "O2'"  "O2'"  O 0 1 N N N 12.038 -0.850 22.871 -2.259 -1.690 0.062  "O2'"  C43 12 
C43 "C1'"  "C1'"  C 0 1 N N R 11.705 1.252  21.718 -0.744 0.056  0.888  "C1'"  C43 13 
C43 N1     N1     N 0 1 N N N 11.698 1.706  20.319 -1.408 1.322  0.570  N1     C43 14 
C43 C2     C2     C 0 1 N N N 10.742 1.168  19.438 -1.101 1.972  -0.568 C2     C43 15 
C43 O2     O2     O 0 1 N N N 9.894  0.361  19.875 -0.270 1.497  -1.324 O2     C43 16 
C43 N3     N3     N 0 1 N N N 10.764 1.544  18.133 -1.689 3.125  -0.882 N3     C43 17 
C43 C4     C4     C 0 1 N N N 11.672 2.427  17.706 -2.596 3.664  -0.077 C4     C43 18 
C43 N4     N4     N 0 1 N N N 11.660 2.772  16.411 -3.197 4.855  -0.412 N4     C43 19 
C43 C5     C5     C 0 1 N N N 12.641 2.998  18.589 -2.940 3.009  1.123  C5     C43 20 
C43 C6     C6     C 0 1 N N N 12.615 2.611  19.870 -2.337 1.834  1.426  C6     C43 21 
C43 "CA'"  "CA'"  C 0 1 N N N 10.700 -1.318 22.865 -2.875 -2.256 -1.097 "CA'"  C43 22 
C43 "CB'"  "CB'"  C 0 1 N N N 10.667 -2.495 23.787 -4.170 -2.963 -0.692 "CB'"  C43 23 
C43 "CD'"  "CD'"  C 0 1 N N N 9.197  -3.842 22.373 -6.354 -2.560 0.208  "CD'"  C43 24 
C43 "OC'"  "OC'"  O 0 1 N N N 9.392  -3.205 23.681 -5.104 -2.001 -0.199 "OC'"  C43 25 
C43 HOP3   HOP3   H 0 0 N N N 18.203 3.568  22.111 5.877  -1.946 0.495  HOP3   C43 26 
C43 HOP2   HOP2   H 0 0 N N N 15.551 5.949  21.216 6.720  1.094  0.601  HOP2   C43 27 
C43 "H5'1" "H5'1" H 0 0 N N N 15.505 2.304  23.746 2.276  -0.492 -1.140 "H5'1" C43 28 
C43 "H5'2" "H5'2" H 0 0 N N N 14.266 3.591  23.561 2.854  -2.027 -0.449 "H5'2" C43 29 
C43 "H4'"  "H4'"  H 0 1 N N N 13.416 1.222  24.055 1.487  -1.548 1.615  "H4'"  C43 30 
C43 "H3'"  "H3'"  H 0 1 N N N 14.300 0.911  21.161 0.532  -2.270 -1.047 "H3'"  C43 31 
C43 HA     HA     H 0 1 N N N 14.874 -1.178 21.915 0.567  -3.695 0.895  HA     C43 32 
C43 "H2'"  "H2'"  H 0 1 N N N 12.477 -0.575 20.843 -1.058 -0.545 -1.195 "H2'"  C43 33 
C43 "H1'"  "H1'"  H 0 1 N N N 10.679 1.091  22.080 -1.057 -0.308 1.867  "H1'"  C43 34 
C43 H4N1   H4N1   H 0 0 N N N 10.984 2.371  15.793 -2.959 5.303  -1.238 H4N1   C43 35 
C43 H4N2   H4N2   H 0 0 N N N 12.327 3.430  16.063 -3.859 5.246  0.179  H4N2   C43 36 
C43 H5     H5     H 0 1 N N N 13.367 3.715  18.235 -3.675 3.434  1.789  H5     C43 37 
C43 H6     H6     H 0 1 N N N 13.334 3.023  20.562 -2.587 1.311  2.336  H6     C43 38 
C43 "HA'1" "HA'1" H 0 0 N N N 10.019 -0.532 23.225 -3.101 -1.464 -1.811 "HA'1" C43 39 
C43 "HA'2" "HA'2" H 0 0 N N N 10.406 -1.621 21.849 -2.195 -2.975 -1.554 "HA'2" C43 40 
C43 "HB'1" "HB'1" H 0 0 N N N 11.485 -3.182 23.524 -4.593 -3.470 -1.560 "HB'1" C43 41 
C43 "HB'2" "HB'2" H 0 0 N N N 10.800 -2.146 24.822 -3.956 -3.695 0.087  "HB'2" C43 42 
C43 "HD'1" "HD'1" H 0 0 N N N 8.225  -4.357 22.357 -6.823 -3.059 -0.641 "HD'1" C43 43 
C43 "HD'2" "HD'2" H 0 0 N N N 9.219  -3.075 21.585 -6.186 -3.284 1.006  "HD'2" C43 44 
C43 "HD'3" "HD'3" H 0 0 N N N 10.001 -4.572 22.197 -7.008 -1.766 0.569  "HD'3" C43 45 
# 
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 
C43 P     OP3    SING N N 1  
C43 P     OP2    SING N N 2  
C43 P     OP1    DOUB N N 3  
C43 P     "O5'"  SING N N 4  
C43 OP3   HOP3   SING N N 5  
C43 OP2   HOP2   SING N N 6  
C43 "O5'" "C5'"  SING N N 7  
C43 "C5'" "C4'"  SING N N 8  
C43 "C5'" "H5'1" SING N N 9  
C43 "C5'" "H5'2" SING N N 10 
C43 "C4'" "O4'"  SING N N 11 
C43 "C4'" "C3'"  SING N N 12 
C43 "C4'" "H4'"  SING N N 13 
C43 "O4'" "C1'"  SING N N 14 
C43 "C3'" "O3'"  SING N N 15 
C43 "C3'" "C2'"  SING N N 16 
C43 "C3'" "H3'"  SING N N 17 
C43 "O3'" HA     SING N N 18 
C43 "C2'" "O2'"  SING N N 19 
C43 "C2'" "C1'"  SING N N 20 
C43 "C2'" "H2'"  SING N N 21 
C43 "O2'" "CA'"  SING N N 22 
C43 "C1'" N1     SING N N 23 
C43 "C1'" "H1'"  SING N N 24 
C43 N1    C2     SING N N 25 
C43 N1    C6     SING N N 26 
C43 C2    O2     DOUB N N 27 
C43 C2    N3     SING N N 28 
C43 N3    C4     DOUB N N 29 
C43 C4    N4     SING N N 30 
C43 C4    C5     SING N N 31 
C43 N4    H4N1   SING N N 32 
C43 N4    H4N2   SING N N 33 
C43 C5    C6     DOUB N N 34 
C43 C5    H5     SING N N 35 
C43 C6    H6     SING N N 36 
C43 "CA'" "CB'"  SING N N 37 
C43 "CA'" "HA'1" SING N N 38 
C43 "CA'" "HA'2" SING N N 39 
C43 "CB'" "OC'"  SING N N 40 
C43 "CB'" "HB'1" SING N N 41 
C43 "CB'" "HB'2" SING N N 42 
C43 "CD'" "OC'"  SING N N 43 
C43 "CD'" "HD'1" SING N N 44 
C43 "CD'" "HD'2" SING N N 45 
C43 "CD'" "HD'3" SING N N 46 
# 
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 
C43 SMILES           ACDLabs              12.01 "O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(OCCOC)C2O"                                                                                                                           
C43 InChI            InChI                1.03  "InChI=1S/C12H20N3O9P/c1-21-4-5-22-10-9(16)7(6-23-25(18,19)20)24-11(10)15-3-2-8(13)14-12(15)17/h2-3,7,9-11,16H,4-6H2,1H3,(H2,13,14,17)(H2,18,19,20)/t7-,9-,10-,11-/m1/s1" 
C43 InChIKey         InChI                1.03  XQYCHAUACFLMBW-QCNRFFRDSA-N                                                                                                                                               
C43 SMILES_CANONICAL CACTVS               3.370 "COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N"                                                                                                         
C43 SMILES           CACTVS               3.370 "COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N"                                                                                                               
C43 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O"                                                                                                           
C43 SMILES           "OpenEye OEToolkits" 1.7.6 "COCCOC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)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 
C43 "SYSTEMATIC NAME" ACDLabs              12.01 
;2'-O-(2-methoxyethyl)cytidine 5'-(dihydrogen phosphate)
;
C43 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4R,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4-(2-methoxyethoxy)-3-oxidanyl-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 
C43 "Create component"  1999-05-12 RCSB 
C43 "Modify descriptor" 2011-06-04 RCSB 
C43 "Modify atom id"    2013-02-19 RCSB 
# 
