PDBx/mmCIF: 6r2Download

data_6R2
# 
_chem_comp.id                                    6R2 
_chem_comp.name                                  "[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H28 Cl2 O6 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-21 
_chem_comp.pdbx_modified_date                    2019-06-07 
_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                        449.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6R2 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        5GH2 
_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 
6R2 OAG O1  O  0 1 N N N -3.944  -28.367 -1.331 6.515   2.157  -0.152 OAG 6R2 1  
6R2 PAY P1  P  0 1 N N N -3.759  -27.072 -0.581 5.856   0.689  -0.083 PAY 6R2 2  
6R2 OAH O2  O  0 1 N N N -3.309  -26.016 -1.588 6.282   -0.098 -1.261 OAH 6R2 3  
6R2 OAE O3  O  0 1 N N N -2.827  -27.315 0.442  6.338   -0.053 1.262  OAE 6R2 4  
6R2 CAX C1  C  0 1 N N N -5.355  -26.601 0.016  4.039   0.839  -0.076 CAX 6R2 5  
6R2 CLJ CL1 CL 0 0 N N N -5.112  -25.137 0.756  3.520   1.798  1.359  CLJ 6R2 6  
6R2 CLK CL2 CL 0 0 N N N -5.921  -27.801 1.160  3.499   1.670  -1.582 CLK 6R2 7  
6R2 PAZ P2  P  0 1 N N N -6.590  -26.420 -1.300 3.293   -0.823 0.001  PAZ 6R2 8  
6R2 OAI O4  O  0 1 N N N -7.137  -27.806 -1.456 3.775   -1.565 1.346  OAI 6R2 9  
6R2 OAF O5  O  0 1 N N N -5.887  -25.969 -2.466 3.719   -1.610 -1.177 OAF 6R2 10 
6R2 OAT O6  O  0 1 N N N -7.608  -25.476 -0.755 1.689   -0.691 0.007  OAT 6R2 11 
6R2 CAQ C2  C  0 1 N N N -8.834  -25.611 -0.113 0.814   -1.820 -0.042 CAQ 6R2 12 
6R2 CAN C3  C  0 1 N N N -8.615  -25.288 1.332  -0.617  -1.349 -0.022 CAN 6R2 13 
6R2 CAW C4  C  0 1 N N N -9.510  -24.410 2.178  -1.490  -1.941 0.754  CAW 6R2 14 
6R2 CAD C5  C  0 1 N N N -10.756 -23.706 1.674  -1.097  -3.171 1.531  CAD 6R2 15 
6R2 CAS C6  C  0 1 N N N -9.142  -24.246 3.637  -2.889  -1.393 0.870  CAS 6R2 16 
6R2 CAP C7  C  0 1 N N N -8.889  -22.798 4.026  -3.807  -2.127 -0.109 CAP 6R2 17 
6R2 CAM C8  C  0 1 N N N -10.240 -22.125 4.038  -5.206  -1.578 0.007  CAM 6R2 18 
6R2 CAV C9  C  0 1 N N N -10.250 -20.698 3.732  -5.791  -1.048 -1.039 CAV 6R2 19 
6R2 CAC C10 C  0 1 N N N -8.954  -20.005 3.381  -5.020  -0.866 -2.321 CAC 6R2 20 
6R2 CAR C11 C  0 1 N N N -11.540 -19.996 3.641  -7.233  -0.620 -0.960 CAR 6R2 21 
6R2 CAO C12 C  0 1 N N N -11.745 -18.985 4.669  -7.305  0.870  -0.620 CAO 6R2 22 
6R2 CAL C13 C  0 1 N N N -11.883 -19.603 5.977  -8.748  1.299  -0.541 CAL 6R2 23 
6R2 CAU C14 C  0 1 N N N -12.421 -18.692 7.081  -9.198  1.885  0.541  CAU 6R2 24 
6R2 CAB C15 C  0 1 N N N -12.807 -17.263 6.861  -10.641 2.313  0.620  CAB 6R2 25 
6R2 CAA C16 C  0 1 N N N -12.579 -19.239 8.422  -8.274  2.130  1.706  CAA 6R2 26 
6R2 H1  H1  H  0 1 N N N -3.741  -28.233 -2.249 7.482   2.154  -0.158 H1  6R2 27 
6R2 H2  H2  H  0 1 N N N -2.066  -26.761 0.315  6.093   0.408  2.076  H2  6R2 28 
6R2 H3  H3  H  0 1 N N N -6.914  -28.140 -2.317 3.530   -1.104 2.160  H3  6R2 29 
6R2 H4  H4  H  0 1 N N N -9.566  -24.915 -0.548 0.999   -2.383 -0.957 H4  6R2 30 
6R2 H5  H5  H  0 1 N N N -9.202  -26.642 -0.217 0.999   -2.460 0.821  H5  6R2 31 
6R2 H6  H6  H  0 1 N N N -7.747  -25.717 1.810  -0.923  -0.523 -0.647 H6  6R2 32 
6R2 H7  H7  H  0 1 N N N -11.214 -23.137 2.496  -0.620  -2.873 2.466  H7  6R2 33 
6R2 H8  H8  H  0 1 N N N -10.484 -23.019 0.859  -1.985  -3.763 1.749  H8  6R2 34 
6R2 H9  H9  H  0 1 N N N -11.473 -24.452 1.301  -0.399  -3.765 0.941  H9  6R2 35 
6R2 H10 H10 H  0 1 N N N -9.966  -24.636 4.252  -3.253  -1.537 1.888  H10 6R2 36 
6R2 H11 H11 H  0 1 N N N -8.229  -24.827 3.836  -2.883  -0.329 0.635  H11 6R2 37 
6R2 H12 H12 H  0 1 N N N -8.428  -22.746 5.023  -3.444  -1.982 -1.126 H12 6R2 38 
6R2 H13 H13 H  0 1 N N N -8.229  -22.315 3.291  -3.814  -3.191 0.127  H13 6R2 39 
6R2 H14 H14 H  0 1 N N N -11.147 -22.668 4.260  -5.727  -1.622 0.952  H14 6R2 40 
6R2 H15 H15 H  0 1 N N N -8.115  -20.704 3.517  -5.077  -1.781 -2.912 H15 6R2 41 
6R2 H16 H16 H  0 1 N N N -8.988  -19.673 2.333  -5.449  -0.040 -2.889 H16 6R2 42 
6R2 H17 H17 H  0 1 N N N -8.815  -19.133 4.038  -3.978  -0.646 -2.091 H17 6R2 43 
6R2 H18 H18 H  0 1 N N N -11.597 -19.505 2.658  -7.719  -0.797 -1.919 H18 6R2 44 
6R2 H19 H19 H  0 1 N N N -12.345 -20.741 3.725  -7.741  -1.194 -0.184 H19 6R2 45 
6R2 H20 H20 H  0 1 N N N -10.882 -18.302 4.681  -6.820  1.048  0.340  H20 6R2 46 
6R2 H21 H21 H  0 1 N N N -12.659 -18.417 4.440  -6.798  1.445  -1.395 H21 6R2 47 
6R2 H22 H22 H  0 1 N N N -11.623 -20.636 6.157  -9.410  1.123  -1.375 H22 6R2 48 
6R2 H23 H23 H  0 1 N N N -13.162 -16.829 7.807  -11.240 1.500  1.031  H23 6R2 49 
6R2 H24 H24 H  0 1 N N N -11.933 -16.698 6.503  -10.726 3.188  1.265  H24 6R2 50 
6R2 H25 H25 H  0 1 N N N -13.609 -17.211 6.110  -11.002 2.561  -0.378 H25 6R2 51 
6R2 H26 H26 H  0 1 N N N -12.973 -18.461 9.092  -7.449  2.766  1.386  H26 6R2 52 
6R2 H27 H27 H  0 1 N N N -13.280 -20.086 8.392  -8.824  2.624  2.508  H27 6R2 53 
6R2 H28 H28 H  0 1 N N N -11.603 -19.584 8.795  -7.882  1.179  2.065  H28 6R2 54 
# 
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 
6R2 OAF PAZ DOUB N N 1  
6R2 OAH PAY DOUB N N 2  
6R2 OAI PAZ SING N N 3  
6R2 OAG PAY SING N N 4  
6R2 PAZ OAT SING N N 5  
6R2 PAZ CAX SING N N 6  
6R2 OAT CAQ SING N N 7  
6R2 PAY CAX SING N N 8  
6R2 PAY OAE SING N N 9  
6R2 CAQ CAN SING N N 10 
6R2 CAX CLJ SING N N 11 
6R2 CAX CLK SING N N 12 
6R2 CAN CAW DOUB N E 13 
6R2 CAD CAW SING N N 14 
6R2 CAW CAS SING N N 15 
6R2 CAC CAV SING N N 16 
6R2 CAS CAP SING N N 17 
6R2 CAR CAV SING N N 18 
6R2 CAR CAO SING N N 19 
6R2 CAV CAM DOUB N E 20 
6R2 CAP CAM SING N N 21 
6R2 CAO CAL SING N N 22 
6R2 CAL CAU DOUB N N 23 
6R2 CAB CAU SING N N 24 
6R2 CAU CAA SING N N 25 
6R2 OAG H1  SING N N 26 
6R2 OAE H2  SING N N 27 
6R2 OAI H3  SING N N 28 
6R2 CAQ H4  SING N N 29 
6R2 CAQ H5  SING N N 30 
6R2 CAN H6  SING N N 31 
6R2 CAD H7  SING N N 32 
6R2 CAD H8  SING N N 33 
6R2 CAD H9  SING N N 34 
6R2 CAS H10 SING N N 35 
6R2 CAS H11 SING N N 36 
6R2 CAP H12 SING N N 37 
6R2 CAP H13 SING N N 38 
6R2 CAM H14 SING N N 39 
6R2 CAC H15 SING N N 40 
6R2 CAC H16 SING N N 41 
6R2 CAC H17 SING N N 42 
6R2 CAR H18 SING N N 43 
6R2 CAR H19 SING N N 44 
6R2 CAO H20 SING N N 45 
6R2 CAO H21 SING N N 46 
6R2 CAL H22 SING N N 47 
6R2 CAB H23 SING N N 48 
6R2 CAB H24 SING N N 49 
6R2 CAB H25 SING N N 50 
6R2 CAA H26 SING N N 51 
6R2 CAA H27 SING N N 52 
6R2 CAA H28 SING N N 53 
# 
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 
6R2 InChI            InChI                1.03  "InChI=1S/C16H28Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,22,23)(H2,19,20,21)/b14-9+,15-11+" 
6R2 InChIKey         InChI                1.03  SCZVAQFGXARGRA-YFVJMOTDSA-N                                                                                                                                      
6R2 SMILES_CANONICAL CACTVS               3.385 "CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O"                                                                                                    
6R2 SMILES           CACTVS               3.385 "CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O"                                                                                                        
6R2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C"                                                                                                      
6R2 SMILES           "OpenEye OEToolkits" 2.0.5 "CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C"                                                                                                            
# 
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 
6R2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6R2 "Create component" 2016-06-21 PDBJ 
6R2 "Initial release"  2019-06-12 RCSB 
#