data_RC1
# 
_chem_comp.id                                    RC1 
_chem_comp.name                                  "[3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 O13 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-08-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        406.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RC1 
_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        1X8T 
_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 
RC1 C1  C1  C 0 1 N N N 55.803 11.935 27.855 -1.540 -2.426 -0.105 C1  RC1 1  
RC1 C2  C2  C 0 1 N N N 54.622 11.169 28.208 -2.372 -1.416 -0.247 C2  RC1 2  
RC1 C3  C3  C 0 1 N N R 54.765 9.913  29.075 -1.959 -0.056 -0.728 C3  RC1 3  
RC1 C4  C4  C 0 1 N N S 56.131 9.863  29.933 -0.592 -0.128 -1.411 C4  RC1 4  
RC1 C5  C5  C 0 1 N N R 57.321 10.041 28.926 0.373  -0.888 -0.493 C5  RC1 5  
RC1 C6  C6  C 0 1 N N N 57.186 11.515 28.332 -0.073 -2.349 -0.415 C6  RC1 6  
RC1 C7  C7  C 0 1 N N N 55.694 13.167 27.027 -2.078 -3.703 0.385  C7  RC1 7  
RC1 O1  O1  O 0 1 N N N 54.621 8.634  28.146 -1.879 0.836  0.385  O1  RC1 8  
RC1 O2  O2  O 0 1 N N N 56.081 8.599  30.611 -0.104 1.194  -1.648 O2  RC1 9  
RC1 O3  O3  O 0 1 N N N 58.554 9.962  29.595 1.697  -0.817 -1.024 O3  RC1 10 
RC1 O4  O4  O 0 1 N N N 54.818 13.221 26.167 -3.260 -3.804 0.647  O4  RC1 11 
RC1 O5  O5  O 0 1 N N N 56.484 14.050 27.286 -1.259 -4.763 0.544  O5  RC1 12 
RC1 P1  P1  P 0 1 N N N 53.219 7.733  27.971 -2.925 2.027  0.104  P1  RC1 13 
RC1 O6  O6  O 0 1 N N N 52.184 8.687  27.372 -2.632 2.641  -1.210 O6  RC1 14 
RC1 O7  O7  O 0 1 N N N 52.895 7.266  29.441 -4.422 1.435  0.097  O7  RC1 15 
RC1 O8  O8  O 0 1 N N N 53.740 6.669  26.974 -2.794 3.141  1.259  O8  RC1 16 
RC1 C8  C8  C 0 1 N N R 59.351 8.764  29.312 2.555  -0.440 0.054  C8  RC1 17 
RC1 C9  C9  C 0 1 N N N 58.732 7.262  29.179 2.352  -1.400 1.228  C9  RC1 18 
RC1 C10 C10 C 0 1 N N N 60.079 9.371  28.040 3.991  -0.501 -0.401 C10 RC1 19 
RC1 O9  O9  O 0 1 N N N 60.201 10.393 27.293 4.248  -0.728 -1.560 O9  RC1 20 
RC1 O10 O10 O 0 1 N N N 60.709 8.296  27.839 4.983  -0.303 0.480  O10 RC1 21 
RC1 P2  P2  P 0 1 N N N 60.599 8.768  30.681 2.157  1.259  0.582  P2  RC1 22 
RC1 O11 O11 O 0 1 N N N 59.755 8.262  31.870 3.149  1.698  1.771  O11 RC1 23 
RC1 O12 O12 O 0 1 N N N 61.188 10.127 30.969 0.758  1.311  1.062  O12 RC1 24 
RC1 O13 O13 O 0 1 N N N 61.665 7.697  30.342 2.335  2.264  -0.664 O13 RC1 25 
RC1 H2  H2  H 0 1 N N N 53.650 11.528 27.830 -3.412 -1.576 -0.004 H2  RC1 26 
RC1 H3  H3  H 0 1 N N N 53.950 9.934  29.836 -2.699 0.316  -1.437 H3  RC1 27 
RC1 H4  H4  H 0 1 N N N 56.264 10.664 30.696 -0.684 -0.660 -2.358 H4  RC1 28 
RC1 H5  H5  H 0 1 N N N 57.284 9.248  28.142 0.354  -0.446 0.504  H5  RC1 29 
RC1 H61 1H6 H 0 1 N N N 57.924 11.655 27.508 0.120  -2.837 -1.371 H61 RC1 30 
RC1 H62 2H6 H 0 1 N N N 57.565 12.254 29.075 0.489  -2.858 0.368  H62 RC1 31 
RC1 HO2 HO2 H 0 1 N N N 56.885 8.569  31.116 -0.749 1.632  -2.219 HO2 RC1 32 
RC1 HO5 HO5 H 0 1 N N N 56.414 14.836 26.757 -1.613 -5.603 0.867  HO5 RC1 33 
RC1 HO7 HO7 H 0 1 N N N 52.100 6.755  29.341 -4.573 1.045  0.969  HO7 RC1 34 
RC1 HO8 HO8 H 0 1 N N N 52.945 6.158  26.874 -3.436 3.834  1.053  HO8 RC1 35 
RC1 H91 1H9 H 0 1 N N N 59.338 6.351  28.963 2.518  -2.423 0.894  H91 RC1 36 
RC1 H92 2H9 H 0 1 N N N 58.161 7.060  30.115 3.058  -1.157 2.022  H92 RC1 37 
RC1 H93 3H9 H 0 1 N N N 57.927 7.308  28.408 1.334  -1.302 1.605  H93 RC1 38 
RC1 H10 H10 H 0 1 N N N 61.145 8.659  27.077 5.904  -0.342 0.188  H10 RC1 39 
RC1 H11 H11 H 0 1 N N N 60.395 8.264  32.572 2.905  2.600  2.020  H11 RC1 40 
RC1 H13 H13 H 0 1 N N N 62.305 7.699  31.044 3.258  2.199  -0.945 H13 RC1 41 
# 
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 
RC1 C1  C2  DOUB N N 1  
RC1 C1  C6  SING N N 2  
RC1 C1  C7  SING N N 3  
RC1 C2  C3  SING N N 4  
RC1 C2  H2  SING N N 5  
RC1 C3  C4  SING N N 6  
RC1 C3  O1  SING N N 7  
RC1 C3  H3  SING N N 8  
RC1 C4  C5  SING N N 9  
RC1 C4  O2  SING N N 10 
RC1 C4  H4  SING N N 11 
RC1 C5  C6  SING N N 12 
RC1 C5  O3  SING N N 13 
RC1 C5  H5  SING N N 14 
RC1 C6  H61 SING N N 15 
RC1 C6  H62 SING N N 16 
RC1 C7  O4  DOUB N N 17 
RC1 C7  O5  SING N N 18 
RC1 O1  P1  SING N N 19 
RC1 O2  HO2 SING N N 20 
RC1 O3  C8  SING N N 21 
RC1 O5  HO5 SING N N 22 
RC1 P1  O6  DOUB N N 23 
RC1 P1  O7  SING N N 24 
RC1 P1  O8  SING N N 25 
RC1 O7  HO7 SING N N 26 
RC1 O8  HO8 SING N N 27 
RC1 C8  C9  SING N N 28 
RC1 C8  C10 SING N N 29 
RC1 C8  P2  SING N N 30 
RC1 C9  H91 SING N N 31 
RC1 C9  H92 SING N N 32 
RC1 C9  H93 SING N N 33 
RC1 C10 O9  DOUB N N 34 
RC1 C10 O10 SING N N 35 
RC1 O10 H10 SING N N 36 
RC1 P2  O11 SING N N 37 
RC1 P2  O12 DOUB N N 38 
RC1 P2  O13 SING N N 39 
RC1 O11 H11 SING N N 40 
RC1 O13 H13 SING N N 41 
# 
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 
RC1 SMILES           ACDLabs              10.04 O=C(O)C(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(P(=O)(O)O)C                                                                                                                                               
RC1 InChI            InChI                1.02b InChI=1/C10H16O13P2/c1-10(9(14)15,24(16,17)18)22-5-2-4(8(12)13)3-6(7(5)11)23-25(19,20)21/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10-/m1/s1/f/h12,14,16-17,19-20H 
RC1 InChIKey         InChI                1.02b HUOJJMMXOWLGJU-WCIGBECODF                                                                                                                                                                          
RC1 SMILES_CANONICAL CACTVS               3.341 C[C@](O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O)(C(O)=O)[P](O)(O)=O                                                                                                                          
RC1 SMILES           CACTVS               3.341 C[C](O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O)(C(O)=O)[P](O)(O)=O                                                                                                                                
RC1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)P(=O)(O)O                                                                                                                              
RC1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)O)(OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O)P(=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 
RC1 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4S,5R)-5-[(1R)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid"            
RC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5R)-4-hydroxy-5-[(2R)-1-hydroxy-1-oxo-2-phosphono-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid" 
# 
