data_CJB
# 
_chem_comp.id                                    CJB 
_chem_comp.name                                  1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-D-glucopyranosyl-uracil 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-16 
_chem_comp.pdbx_modified_date                    2008-11-14 
_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                        274.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CJB 
_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        3BCS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
CJB N1   N1     N 0 1 N N N 34.211 23.606 28.783 1.312  -0.031 0.072  N1   CJB 1  
CJB O2   O2     O 0 1 N N N 32.389 24.257 29.995 1.897  0.206  2.194  O2   CJB 2  
CJB C2   C2     C 0 1 N N N 33.617 24.261 29.863 2.243  0.031  1.041  C2   CJB 3  
CJB N3   N3     N 0 1 N N N 34.434 24.932 30.780 3.551  -0.098 0.753  N3   CJB 4  
CJB C4   C4     C 0 1 N N N 35.825 24.944 30.624 3.951  -0.293 -0.519 C4   CJB 5  
CJB O4   O4     O 0 1 N N N 36.502 25.548 31.448 5.135  -0.411 -0.781 O4   CJB 6  
CJB C5   C5     C 0 1 N N N 36.430 24.278 29.556 2.982  -0.361 -1.549 C5   CJB 7  
CJB C6   C6     C 0 1 N N N 35.615 23.610 28.638 1.676  -0.228 -1.233 C6   CJB 8  
CJB C1*  "C1'"  C 0 1 N N R 33.326 22.902 27.818 -0.105 0.107  0.416  C1*  CJB 9  
CJB O5*  "O5'"  O 0 1 N N N 33.312 21.481 28.106 -0.828 -1.023 -0.077 O5*  CJB 10 
CJB C5*  "C5'"  C 0 1 N N R 32.236 20.851 27.361 -2.224 -1.002 0.229  C5*  CJB 11 
CJB C6*  "C6'"  C 0 1 N N N 32.166 19.384 27.802 -2.886 -2.267 -0.320 C6*  CJB 12 
CJB O6*  "O6'"  O 0 1 N N N 33.299 18.675 27.301 -2.367 -3.411 0.362  O6*  CJB 13 
CJB C4*  "C4'"  C 0 1 N N S 32.409 21.004 25.827 -2.867 0.231  -0.413 C4*  CJB 14 
CJB O4*  "O4'"  O 0 1 N N N 31.251 20.490 25.155 -4.250 0.286  -0.061 O4*  CJB 15 
CJB C3*  "C3'"  C 0 1 N N S 32.649 22.466 25.417 -2.158 1.490  0.097  C3*  CJB 16 
CJB O3*  "O3'"  O 0 1 N N N 33.094 22.516 24.062 -2.703 2.640  -0.553 O3*  CJB 17 
CJB C2*  "C2'"  C 0 1 N N R 33.699 23.126 26.335 -0.663 1.384  -0.218 C2*  CJB 18 
CJB O2*  "O2'"  O 0 1 N N N 33.833 24.527 26.052 0.019  2.520  0.317  O2*  CJB 19 
CJB HN3  HN3    H 0 1 N N N 34.019 25.408 31.555 4.209  -0.051 1.465  HN3  CJB 20 
CJB H5   H5     H 0 1 N N N 37.504 24.279 29.442 3.283  -0.516 -2.575 H5   CJB 21 
CJB H6   H6     H 0 1 N N N 36.066 23.090 27.806 0.923  -0.277 -2.005 H6   CJB 22 
CJB H1*  "H1'"  H 0 1 N N N 32.326 23.339 27.953 -0.212 0.162  1.500  H1*  CJB 23 
CJB H5*  "H5'"  H 0 1 N N N 31.283 21.352 27.584 -2.359 -0.961 1.310  H5*  CJB 24 
CJB H6*  "H6'"  H 0 1 N N N 32.160 19.333 28.901 -3.963 -2.210 -0.166 H6*  CJB 25 
CJB H6*A "H6'A" H 0 0 N N N 31.247 18.928 27.405 -2.676 -2.353 -1.386 H6*A CJB 26 
CJB HO6* "HO6'" H 0 0 N N N 33.189 18.517 26.371 -2.743 -4.250 0.064  HO6* CJB 27 
CJB H4*  "H4'"  H 0 1 N N N 33.298 20.428 25.531 -2.769 0.170  -1.497 H4*  CJB 28 
CJB HO4* "HO4'" H 0 0 N N N 30.545 20.376 25.781 -4.721 1.043  -0.434 HO4* CJB 29 
CJB H3*  "H3'"  H 0 1 N N N 31.703 23.018 25.516 -2.300 1.578  1.174  H3*  CJB 30 
CJB HO3* "HO3'" H 0 0 N N N 32.342 22.527 23.481 -3.650 2.766  -0.402 HO3* CJB 31 
CJB H2*  "H2'"  H 0 1 N N N 34.672 22.652 26.138 -0.520 1.347  -1.298 H2*  CJB 32 
CJB HO2* "HO2'" H 0 0 N N N 33.863 25.014 26.867 -0.284 3.365  -0.042 HO2* CJB 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 
CJB N1  C2   SING N N 1  
CJB N1  C6   SING N N 2  
CJB N1  C1*  SING N N 3  
CJB O2  C2   DOUB N N 4  
CJB C2  N3   SING N N 5  
CJB N3  C4   SING N N 6  
CJB C4  O4   DOUB N N 7  
CJB C4  C5   SING N N 8  
CJB C5  C6   DOUB N N 9  
CJB C1* O5*  SING N N 10 
CJB C1* C2*  SING N N 11 
CJB O5* C5*  SING N N 12 
CJB C5* C6*  SING N N 13 
CJB C5* C4*  SING N N 14 
CJB C6* O6*  SING N N 15 
CJB C4* O4*  SING N N 16 
CJB C4* C3*  SING N N 17 
CJB C3* O3*  SING N N 18 
CJB C3* C2*  SING N N 19 
CJB C2* O2*  SING N N 20 
CJB N3  HN3  SING N N 21 
CJB C5  H5   SING N N 22 
CJB C6  H6   SING N N 23 
CJB C1* H1*  SING N N 24 
CJB C5* H5*  SING N N 25 
CJB C6* H6*  SING N N 26 
CJB C6* H6*A SING N N 27 
CJB O6* HO6* SING N N 28 
CJB C4* H4*  SING N N 29 
CJB O4* HO4* SING N N 30 
CJB C3* H3*  SING N N 31 
CJB O3* HO3* SING N N 32 
CJB C2* H2*  SING N N 33 
CJB O2* HO2* 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 
CJB SMILES           ACDLabs              10.04 O=C1NC(=O)N(C=C1)C2OC(C(O)C(O)C2O)CO                                                                                                        
CJB InChI            InChI                1.02b InChI=1/C10H14N2O7/c13-3-4-6(15)7(16)8(17)9(19-4)12-2-1-5(14)11-10(12)18/h1-2,4,6-9,13,15-17H,3H2,(H,11,14,18)/t4-,6-,7+,8-,9-/m1/s1/f/h11H 
CJB InChIKey         InChI                1.02b PBGBADORVLQASN-JVIHMJCKDU                                                                                                                   
CJB SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC(=O)NC2=O                                                                                    
CJB SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=CC(=O)NC2=O                                                                                           
CJB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O                                                                                
CJB SMILES           "OpenEye OEToolkits" 1.5.0 C1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)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 
CJB "SYSTEMATIC NAME" ACDLabs              10.04 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione                                   
CJB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione 
# 
