data_S3P
# 
_chem_comp.id                                    S3P 
_chem_comp.name                                  SHIKIMATE-3-PHOSPHATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 O8 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-11-16 
_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                        254.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     S3P 
_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        1G6T 
_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 
S3P C1  C1  C 0 1 N N N 56.434 12.394 28.141 -0.284 0.031  2.050  C1  S3P 1  
S3P C2  C2  C 0 1 N N N 55.310 11.556 28.296 -0.683 -0.029 0.797  C2  S3P 2  
S3P C3  C3  C 0 1 N N R 55.351 10.296 29.102 0.251  -0.029 -0.376 C3  S3P 3  
S3P C4  C4  C 0 1 N N S 56.563 10.256 30.038 1.638  0.470  0.048  C4  S3P 4  
S3P C5  C5  C 0 1 N N R 57.844 10.617 29.272 2.062  -0.299 1.304  C5  S3P 5  
S3P C6  C6  C 0 1 N N N 57.688 12.080 28.779 1.156  0.117  2.464  C6  S3P 6  
S3P C7  C7  C 0 1 N N N 56.298 13.628 27.298 -1.307 0.014  3.104  C7  S3P 7  
S3P O1  O1  O 0 1 N N N 55.273 9.120  28.166 -0.266 0.829  -1.394 O1  S3P 8  
S3P O2  O2  O 0 1 N N N 56.620 8.972  30.618 1.577  1.868  0.335  O2  S3P 9  
S3P O3  O3  O 0 1 N N N 58.963 10.503 30.126 1.933  -1.703 1.074  O3  S3P 10 
S3P O4  O4  O 0 1 N N N 55.394 13.630 26.439 -0.941 0.074  4.400  O4  S3P 11 
S3P O5  O5  O 0 1 N N N 57.077 14.574 27.497 -2.484 -0.053 2.808  O5  S3P 12 
S3P P1  P1  P 0 1 N N N 53.891 8.107  27.871 -0.494 -0.082 -2.701 P1  S3P 13 
S3P O6  O6  O 0 1 N N N 52.883 8.963  27.253 -1.454 -1.163 -2.388 O6  S3P 14 
S3P O7  O7  O 0 1 N N N 53.519 7.654  29.241 -1.080 0.826  -3.894 O7  S3P 15 
S3P O8  O8  O 0 1 N N N 54.399 7.085  26.918 0.909  -0.726 -3.157 O8  S3P 16 
S3P H2  H2  H 0 1 N N N 54.391 11.888 27.783 -1.744 -0.082 0.603  H2  S3P 17 
S3P H3  H3  H 0 1 N N N 54.469 10.253 29.782 0.338  -1.042 -0.769 H3  S3P 18 
S3P H4  H4  H 0 1 N N N 56.465 11.012 30.851 2.353  0.291  -0.754 H4  S3P 19 
S3P H5  H5  H 0 1 N N N 58.000 9.928  28.409 3.098  -0.062 1.546  H5  S3P 20 
S3P H61 1H6 H 0 1 N N N 58.535 12.346 28.104 1.327  -0.544 3.313  H61 S3P 21 
S3P H62 2H6 H 0 1 N N N 57.874 12.787 29.620 1.388  1.142  2.754  H62 S3P 22 
S3P HO2 HO2 H 0 1 N N N 57.371 8.947  31.198 2.468  2.138  0.597  HO2 S3P 23 
S3P HO3 HO3 H 0 1 N N N 59.755 10.726 29.652 2.203  -2.147 1.890  HO3 S3P 24 
S3P HO4 HO4 H 0 1 N N N 55.307 14.411 25.905 -1.615 0.063  5.094  HO4 S3P 25 
S3P HO7 HO7 H 0 1 N N N 52.763 7.100  29.079 -1.201 0.243  -4.656 HO7 S3P 26 
S3P HO8 HO8 H 0 1 N N N 53.643 6.531  26.756 1.504  0.009  -3.352 HO8 S3P 27 
# 
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 
S3P C1 C2  DOUB N N 1  
S3P C1 C6  SING N N 2  
S3P C1 C7  SING N N 3  
S3P C2 C3  SING N N 4  
S3P C2 H2  SING N N 5  
S3P C3 C4  SING N N 6  
S3P C3 O1  SING N N 7  
S3P C3 H3  SING N N 8  
S3P C4 C5  SING N N 9  
S3P C4 O2  SING N N 10 
S3P C4 H4  SING N N 11 
S3P C5 C6  SING N N 12 
S3P C5 O3  SING N N 13 
S3P C5 H5  SING N N 14 
S3P C6 H61 SING N N 15 
S3P C6 H62 SING N N 16 
S3P C7 O4  SING N N 17 
S3P C7 O5  DOUB N N 18 
S3P O1 P1  SING N N 19 
S3P O2 HO2 SING N N 20 
S3P O3 HO3 SING N N 21 
S3P O4 HO4 SING N N 22 
S3P P1 O6  DOUB N N 23 
S3P P1 O7  SING N N 24 
S3P P1 O8  SING N N 25 
S3P O7 HO7 SING N N 26 
S3P O8 HO8 SING N N 27 
# 
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 
S3P SMILES           ACDLabs              10.04 O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1                                                                                              
S3P InChI            InChI                1.02b InChI=1/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1/f/h10,12-13H 
S3P InChIKey         InChI                1.02b QYOJSKGCWNAKGW-JBLHSOQDDH                                                                                                      
S3P SMILES_CANONICAL CACTVS               3.341 O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O                                                                                
S3P SMILES           CACTVS               3.341 O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O                                                                                     
S3P SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O                                                                                
S3P SMILES           "OpenEye OEToolkits" 1.5.0 C1C(C(C(C=C1C(=O)O)OP(=O)(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 
S3P "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,4S,5R)-4,5-dihydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid" 
S3P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5R)-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid"     
# 
