data_SC1
# 
_chem_comp.id                                    SC1 
_chem_comp.name                                  "[3R-[3A,4A,5B(S*)]]-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                     SC1 
_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        1X8R 
_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 
SC1 C1  C1  C 0 1 N N N 56.286 12.177 27.907 1.388  -2.402 0.132  C1  SC1 1  
SC1 C2  C2  C 0 1 N N N 55.144 11.388 28.252 2.382  -1.551 0.278  C2  SC1 2  
SC1 C3  C3  C 0 1 N N R 55.316 10.114 29.052 2.203  -0.125 0.712  C3  SC1 3  
SC1 C4  C4  C 0 1 N N S 56.715 10.062 29.867 0.825  0.066  1.348  C4  SC1 4  
SC1 C5  C5  C 0 1 N N R 57.874 10.284 28.846 -0.231 -0.539 0.415  C5  SC1 5  
SC1 C6  C6  C 0 1 N N N 57.698 11.778 28.327 -0.050 -2.058 0.389  C6  SC1 6  
SC1 C7  C7  C 0 1 N N N 56.107 13.435 27.136 1.705  -3.768 -0.308 C7  SC1 7  
SC1 O1  O1  O 0 1 N N N 55.140 8.871  28.056 2.315  0.733  -0.425 O1  SC1 8  
SC1 O2  O2  O 0 1 N N N 56.720 8.781  30.505 0.572  1.460  1.536  O2  SC1 9  
SC1 O3  O3  O 0 1 N N N 59.144 10.166 29.499 -1.538 -0.219 0.899  O3  SC1 10 
SC1 O4  O4  O 0 1 N N N 55.213 13.483 26.305 2.858  -4.084 -0.526 O4  SC1 11 
SC1 O5  O5  O 0 1 N N N 56.863 14.330 27.398 0.717  -4.670 -0.470 O5  SC1 12 
SC1 P1  P1  P 0 1 N N N 53.731 7.966  27.831 3.548  1.728  -0.136 P1  SC1 13 
SC1 O6  O6  O 0 1 N N N 52.710 8.945  27.219 3.329  2.424  1.152  O6  SC1 14 
SC1 O7  O7  O 0 1 N N N 53.355 7.467  29.277 4.915  0.881  -0.063 O7  SC1 15 
SC1 O8  O8  O 0 1 N N N 54.247 6.931  26.821 3.651  2.813  -1.321 O8  SC1 16 
SC1 C8  C8  C 0 1 N N S 60.098 9.084  29.123 -2.339 0.083  -0.245 C8  SC1 17 
SC1 C9  C9  C 0 1 N N N 59.527 7.580  29.019 -2.260 -1.074 -1.243 C9  SC1 18 
SC1 C10 C10 C 0 1 N N N 61.326 9.188  30.028 -1.831 1.343  -0.896 C10 SC1 19 
SC1 O9  O9  O 0 1 N N N 61.774 10.327 30.393 -0.880 1.924  -0.429 O9  SC1 20 
SC1 O10 O10 O 0 1 N N N 61.716 8.069  30.459 -2.434 1.821  -1.996 O10 SC1 21 
SC1 P2  P2  P 0 1 N N N 60.530 9.366  27.292 -4.071 0.322  0.272  P2  SC1 22 
SC1 O11 O11 O 0 1 N N N 61.858 8.610  27.023 -4.967 0.697  -1.012 O11 SC1 23 
SC1 O12 O12 O 0 1 N N N 60.763 10.840 27.087 -4.143 1.419  1.262  O12 SC1 24 
SC1 O13 O13 O 0 1 N N N 59.403 8.768  26.388 -4.625 -1.037 0.934  O13 SC1 25 
SC1 H2  H2  H 0 1 N N N 54.159 11.751 27.911 3.384  -1.899 0.075  H2  SC1 26 
SC1 H3  H3  H 0 1 N N N 54.532 10.072 29.843 2.975  0.131  1.437  H3  SC1 27 
SC1 H4  H4  H 0 1 N N N 56.843 10.850 30.645 0.792  -0.445 2.310  H4  SC1 28 
SC1 H5  H5  H 0 1 N N N 57.839 9.533  28.022 -0.105 -0.137 -0.590 H5  SC1 29 
SC1 H61 1H6 H 0 1 N N N 58.411 11.975 27.493 -0.356 -2.475 1.348  H61 SC1 30 
SC1 H62 2H6 H 0 1 N N N 58.081 12.492 29.092 -0.670 -2.482 -0.401 H62 SC1 31 
SC1 HO2 HO2 H 0 1 N N N 57.540 8.750  30.983 1.268  1.794  2.119  HO2 SC1 32 
SC1 HO5 HO5 H 0 1 N N N 56.748 15.134 26.905 0.925  -5.569 -0.760 HO5 SC1 33 
SC1 HO7 HO7 H 0 1 N N N 52.562 6.958  29.150 5.020  0.445  -0.919 HO7 SC1 34 
SC1 HO8 HO8 H 0 1 N N N 53.454 6.422  26.694 4.400  3.387  -1.110 HO8 SC1 35 
SC1 H91 1H9 H 0 1 N N N 60.240 6.770  28.737 -2.510 -2.007 -0.739 H91 SC1 36 
SC1 H92 2H9 H 0 1 N N N 59.026 7.310  29.978 -2.964 -0.901 -2.057 H92 SC1 37 
SC1 H93 3H9 H 0 1 N N N 58.660 7.564  28.317 -1.249 -1.138 -1.646 H93 SC1 38 
SC1 H10 H10 H 0 1 N N N 62.479 8.133  31.021 -2.108 2.630  -2.413 H10 SC1 39 
SC1 H11 H11 H 0 1 N N N 62.073 8.750  26.108 -5.873 0.814  -0.696 H11 SC1 40 
SC1 H13 H13 H 0 1 N N N 59.618 8.908  25.473 -4.561 -1.725 0.258  H13 SC1 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 
SC1 C1  C2  DOUB N N 1  
SC1 C1  C6  SING N N 2  
SC1 C1  C7  SING N N 3  
SC1 C2  C3  SING N N 4  
SC1 C2  H2  SING N N 5  
SC1 C3  C4  SING N N 6  
SC1 C3  O1  SING N N 7  
SC1 C3  H3  SING N N 8  
SC1 C4  C5  SING N N 9  
SC1 C4  O2  SING N N 10 
SC1 C4  H4  SING N N 11 
SC1 C5  C6  SING N N 12 
SC1 C5  O3  SING N N 13 
SC1 C5  H5  SING N N 14 
SC1 C6  H61 SING N N 15 
SC1 C6  H62 SING N N 16 
SC1 C7  O4  DOUB N N 17 
SC1 C7  O5  SING N N 18 
SC1 O1  P1  SING N N 19 
SC1 O2  HO2 SING N N 20 
SC1 O3  C8  SING N N 21 
SC1 O5  HO5 SING N N 22 
SC1 P1  O6  DOUB N N 23 
SC1 P1  O7  SING N N 24 
SC1 P1  O8  SING N N 25 
SC1 O7  HO7 SING N N 26 
SC1 O8  HO8 SING N N 27 
SC1 C8  C9  SING N N 28 
SC1 C8  C10 SING N N 29 
SC1 C8  P2  SING N N 30 
SC1 C9  H91 SING N N 31 
SC1 C9  H92 SING N N 32 
SC1 C9  H93 SING N N 33 
SC1 C10 O9  DOUB N N 34 
SC1 C10 O10 SING N N 35 
SC1 O10 H10 SING N N 36 
SC1 P2  O11 SING N N 37 
SC1 P2  O12 DOUB N N 38 
SC1 P2  O13 SING N N 39 
SC1 O11 H11 SING N N 40 
SC1 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 
SC1 SMILES           ACDLabs              10.04 O=C(O)C(OC1CC(=CC(OP(=O)(O)O)C1O)C(=O)O)(P(=O)(O)O)C                                                                                                                                               
SC1 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 
SC1 InChIKey         InChI                1.02b HUOJJMMXOWLGJU-HLZNQWHPDM                                                                                                                                                                          
SC1 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                                                                                                                         
SC1 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                                                                                                                                
SC1 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                                                                                                                               
SC1 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 
SC1 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid"            
SC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5R)-4-hydroxy-5-[(2S)-1-hydroxy-1-oxo-2-phosphono-propan-2-yl]oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid" 
# 
