data_299
# 
_chem_comp.id                                    299 
_chem_comp.name                                  "2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RU78299 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-20 
_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                        244.138 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     299 
_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        1O4E 
_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 
299 C1  C1  C 0 1 Y N N 18.091 26.299 20.847 -1.168 -0.113 2.176  C1  299 1  
299 C2  C2  C 0 1 Y N N 18.181 24.959 20.371 0.044  -0.324 2.798  C2  299 2  
299 C3  C3  C 0 1 Y N N 17.316 24.600 19.297 1.228  -0.090 2.128  C3  299 3  
299 C4  C4  C 0 1 Y N N 16.471 25.539 18.649 1.211  0.369  0.806  C4  299 4  
299 C5  C5  C 0 1 Y N N 16.400 26.877 19.125 -0.016 0.593  0.163  C5  299 5  
299 C6  C6  C 0 1 Y N N 17.187 27.259 20.255 -1.213 0.351  0.857  C6  299 6  
299 C7  C7  C 0 1 N N N 19.121 24.022 21.024 0.078  -0.821 4.221  C7  299 7  
299 C11 C11 C 0 1 N N N 15.665 25.064 17.548 2.471  0.617  0.096  C11 299 8  
299 C12 C12 C 0 1 N N N 17.063 28.566 20.938 -2.505 0.580  0.199  C12 299 9  
299 O13 O13 O 0 1 N N N 15.461 27.820 18.621 -0.046 1.038  -1.113 O13 299 10 
299 P14 P14 P 0 1 N N N 15.763 28.710 17.424 -0.056 -0.264 -2.059 P14 299 11 
299 O15 O15 O 0 1 N N N 14.450 29.417 17.226 -0.091 0.193  -3.602 O15 299 12 
299 O16 O16 O 0 1 N N N 16.055 27.896 16.176 1.270  -1.135 -1.788 O16 299 13 
299 O17 O17 O 0 1 N N N 16.791 29.695 17.704 -1.252 -1.082 -1.760 O17 299 14 
299 O20 O20 O 0 1 N N N 15.819 25.219 16.194 3.530  0.422  0.654  O20 299 15 
299 O22 O22 O 0 1 N N N 16.707 28.683 22.106 -3.537 0.370  0.800  O22 299 16 
299 H1  H1  H 0 1 N N N 18.734 26.599 21.691 -2.087 -0.300 2.711  H1  299 17 
299 H3  H3  H 0 1 N N N 17.299 23.552 18.953 2.171  -0.263 2.625  H3  299 18 
299 H71 1H7 H 0 1 N N N 19.191 22.973 20.651 0.085  0.029  4.903  H71 299 19 
299 H72 2H7 H 0 1 N N N 20.140 24.473 21.014 -0.803 -1.432 4.413  H72 299 20 
299 H73 3H7 H 0 1 N N N 18.901 23.999 22.116 0.975  -1.419 4.376  H73 299 21 
299 H11 H11 H 0 1 N N N 14.764 24.473 17.785 2.455  0.972  -0.923 H11 299 22 
299 H12 H12 H 0 1 N N N 17.259 29.571 20.528 -2.536 0.935  -0.820 H12 299 23 
299 H15 H15 H 0 1 N N N 14.638 29.972 16.478 -0.096 -0.614 -4.134 H15 299 24 
299 H16 H16 H 0 1 N N N 16.243 28.451 15.428 2.024  -0.566 -1.995 H16 299 25 
# 
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 
299 C1  C2  DOUB Y N 1  
299 C1  C6  SING Y N 2  
299 C1  H1  SING N N 3  
299 C2  C3  SING Y N 4  
299 C2  C7  SING N N 5  
299 C3  C4  DOUB Y N 6  
299 C3  H3  SING N N 7  
299 C4  C5  SING Y N 8  
299 C4  C11 SING N N 9  
299 C5  C6  DOUB Y N 10 
299 C5  O13 SING N N 11 
299 C6  C12 SING N N 12 
299 C7  H71 SING N N 13 
299 C7  H72 SING N N 14 
299 C7  H73 SING N N 15 
299 C11 O20 DOUB N N 16 
299 C11 H11 SING N N 17 
299 C12 O22 DOUB N N 18 
299 C12 H12 SING N N 19 
299 O13 P14 SING N N 20 
299 P14 O15 SING N N 21 
299 P14 O16 SING N N 22 
299 P14 O17 DOUB N N 23 
299 O15 H15 SING N N 24 
299 O16 H16 SING N N 25 
# 
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 
299 SMILES           ACDLabs              10.04 O=P(Oc1c(cc(cc1C=O)C)C=O)(O)O                                                               
299 InChI            InChI                1.02b InChI=1/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)/f/h12-13H 
299 InChIKey         InChI                1.02b NAYNUXXSJZLKPW-BAINRFMOCL                                                                   
299 SMILES_CANONICAL CACTVS               3.341 Cc1cc(C=O)c(O[P](O)(O)=O)c(C=O)c1                                                           
299 SMILES           CACTVS               3.341 Cc1cc(C=O)c(O[P](O)(O)=O)c(C=O)c1                                                           
299 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)C=O)OP(=O)(O)O)C=O                                                             
299 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(c(c(c1)C=O)OP(=O)(O)O)C=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 
299 "SYSTEMATIC NAME" ACDLabs              10.04 "2,6-diformyl-4-methylphenyl dihydrogen phosphate"       
299 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2,6-dimethanoyl-4-methyl-phenyl) dihydrogen phosphate" 
# 
