data_749
# 
_chem_comp.id                                    749 
_chem_comp.name                                  "[(6E,11E)-2,6,12,16-TETRAMETHYLHEPTADECA-2,6,11,15-TETRAENE-9,9-DIYL]BIS(PHOSPHONIC ACID)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-28 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        410.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     749 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
749 CAA CAA C 0 1 N N N 28.161 43.336 14.343 ? ? ? CAA 749 1  
749 CAW CAW C 0 1 N N N 27.565 44.742 14.432 ? ? ? CAW 749 2  
749 CAB CAB C 0 1 N N N 26.744 45.140 15.661 ? ? ? CAB 749 3  
749 CAM CAM C 0 1 N N N 27.771 45.665 13.413 ? ? ? CAM 749 4  
749 CAQ CAQ C 0 1 N N N 28.498 45.463 12.245 ? ? ? CAQ 749 5  
749 CAU CAU C 0 1 N N N 28.289 46.580 11.219 ? ? ? CAU 749 6  
749 CAY CAY C 0 1 N N N 29.189 46.291 10.017 ? ? ? CAY 749 7  
749 CAE CAE C 0 1 N N N 30.690 46.557 10.150 ? ? ? CAE 749 8  
749 CAO CAO C 0 1 N N N 28.664 45.814 8.820  ? ? ? CAO 749 9  
749 CAS CAS C 0 1 N N N 29.426 45.493 7.703  ? ? ? CAS 749 10 
749 CBA CBA C 0 1 N N N 28.974 46.022 6.339  ? ? ? CBA 749 11 
749 PBB PBB P 0 1 N N N 27.148 45.810 6.026  ? ? ? PBB 749 12 
749 OAI OAI O 0 1 N N N 26.426 47.158 6.523  ? ? ? OAI 749 13 
749 OAJ OAJ O 0 1 N N N 27.011 45.830 4.423  ? ? ? OAJ 749 14 
749 OAG OAG O 0 1 N N N 26.599 44.569 6.615  ? ? ? OAG 749 15 
749 PBC PBC P 0 1 N N N 29.908 45.019 5.076  ? ? ? PBC 749 16 
749 OAK OAK O 0 1 N N N 29.361 43.515 5.216  ? ? ? OAK 749 17 
749 OAL OAL O 0 1 N N N 29.468 45.558 3.624  ? ? ? OAL 749 18 
749 OAH OAH O 0 1 N N N 31.367 45.094 5.302  ? ? ? OAH 749 19 
749 CAT CAT C 0 1 N N N 29.258 47.522 6.220  ? ? ? CAT 749 20 
749 CAP CAP C 0 1 N N N 30.596 47.828 6.443  ? ? ? CAP 749 21 
749 CAZ CAZ C 0 1 N N N 31.103 48.669 7.428  ? ? ? CAZ 749 22 
749 CAF CAF C 0 1 N N N 30.164 49.382 8.403  ? ? ? CAF 749 23 
749 CAV CAV C 0 1 N N N 32.615 48.884 7.520  ? ? ? CAV 749 24 
749 CAR CAR C 0 1 N N N 32.965 50.169 8.275  ? ? ? CAR 749 25 
749 CAN CAN C 0 1 N N N 34.320 50.453 8.137  ? ? ? CAN 749 26 
749 CAX CAX C 0 1 N N N 35.094 51.267 8.956  ? ? ? CAX 749 27 
749 CAD CAD C 0 1 N N N 34.461 51.950 10.170 ? ? ? CAD 749 28 
749 CAC CAC C 0 1 N N N 36.580 51.470 8.648  ? ? ? CAC 749 29 
# 
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 
749 CAA CAW SING N N 1  
749 CAW CAB SING N N 2  
749 CAW CAM DOUB N N 3  
749 CAM CAQ SING N N 4  
749 CAQ CAU SING N N 5  
749 CAU CAY SING N N 6  
749 CAY CAE SING N N 7  
749 CAY CAO DOUB N N 8  
749 CAO CAS SING N N 9  
749 CAS CBA SING N N 10 
749 CBA CAT SING N N 11 
749 CBA PBB SING N N 12 
749 CBA PBC SING N N 13 
749 PBB OAI SING N N 14 
749 PBB OAJ SING N N 15 
749 PBB OAG DOUB N N 16 
749 PBC OAK SING N N 17 
749 PBC OAL SING N N 18 
749 PBC OAH DOUB N N 19 
749 CAT CAP SING N N 20 
749 CAP CAZ DOUB N N 21 
749 CAZ CAF SING N N 22 
749 CAZ CAV SING N N 23 
749 CAV CAR SING N N 24 
749 CAR CAN SING N N 25 
749 CAN CAX DOUB N N 26 
749 CAX CAD SING N N 27 
749 CAX CAC SING N N 28 
# 
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 
749 SMILES           ACDLabs              10.04 O=P(O)(O)C(C\C=C(/C)CC\C=C(/C)C)(C\C=C(/C)CC\C=C(/C)C)P(O)(O)=O                                                                                                                                  
749 InChI            InChI                1.02b InChI=1/C21H38O6P2/c1-17(2)9-7-11-19(5)13-15-21(28(22,23)24,29(25,26)27)16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+/f/h22-23,25-26H 
749 InChIKey         InChI                1.02b SQERRIVHBWCION-MJNPMKABDW                                                                                                                                                                        
749 SMILES_CANONICAL CACTVS               3.341 [C]C([C])=[C][C][C]C([C])=[C][C]C([C][C]=C([C])[C][C][C]=C([C])[C])([P]([O])([O])=O)[P]([O])([O])=O                                                                                              
749 SMILES           CACTVS               3.341 [C]C([C])=[C][C][C]C([C])=[C][C]C([C][C]=C([C])[C][C][C]=C([C])[C])([P]([O])([O])=O)[P]([O])([O])=O                                                                                              
749 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [C]C(=[C][C][C]/C(=[C]/[C]C([C]/[C]=C(\[C])/[C][C][C]=C([C])[C])(P(=O)([O])[O])P(=O)([O])[O])/[C])[C]                                                                                            
749 SMILES           "OpenEye OEToolkits" 1.5.0 [C]C(=[C][C][C]C(=[C][C]C([C][C]=C([C])[C][C][C]=C([C])[C])(P(=O)([O])[O])P(=O)([O])[O])[C])[C]                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           749 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "[(6E,11E)-2,6,12,16-tetramethylheptadeca-2,6,11,15-tetraene-9,9-diyl]bis(phosphonic acid)" 
# 
