data_A1IXG
# 
_chem_comp.id                                    A1IXG 
_chem_comp.name                                  phosphated-cyclotrixylohydroquinoylene 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 O12 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-19 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        636.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IXG 
_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        9HRZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IXG P   P1  P 0 1 N N N N N N -3.511 0.169  -14.620 3.901  1.795  -0.060 P   A1IXG 1  
A1IXG C1  C1  C 0 1 Y N N N N N -3.183 -1.374 -17.684 1.920  -0.461 1.245  C1  A1IXG 2  
A1IXG O1  O1  O 0 1 N N N N N N -2.942 -1.178 -15.284 4.066  0.554  0.940  O1  A1IXG 3  
A1IXG C   C2  C 0 1 Y N N N N N -3.517 -1.813 -16.401 3.209  -0.478 0.728  C   A1IXG 4  
A1IXG O   O2  O 0 1 N N N N N N -4.861 0.416  -15.176 5.223  2.415  -0.302 O   A1IXG 5  
A1IXG C10 C3  C 0 1 Y N N N N N -2.842 1.884  -16.512 1.603  2.695  0.301  C10 A1IXG 6  
A1IXG C11 C4  C 0 1 Y N N N N N -3.743 -2.056 -18.786 1.124  -1.596 1.176  C11 A1IXG 7  
A1IXG C12 C5  C 0 1 N N N N N N -3.407 -1.623 -20.206 -0.192 -1.670 1.866  C12 A1IXG 8  
A1IXG C13 C6  C 0 1 Y N N N N N -4.381 -0.682 -20.900 -1.454 -1.435 1.115  C13 A1IXG 9  
A1IXG C14 C7  C 0 1 Y N N N N N -5.503 -1.221 -21.529 -2.102 -2.440 0.400  C14 A1IXG 10 
A1IXG C15 C8  C 0 1 Y N N N N N -6.452 -0.448 -22.190 -3.291 -2.200 -0.272 C15 A1IXG 11 
A1IXG C16 C9  C 0 1 N N N N N N -7.656 -1.077 -22.850 -3.883 -3.273 -1.150 C16 A1IXG 12 
A1IXG C17 C10 C 0 1 Y N N N N N -6.274 0.935  -22.234 -3.935 -0.988 -0.143 C17 A1IXG 13 
A1IXG C18 C11 C 0 1 N N N N N N -7.284 1.807  -22.939 -5.257 -0.744 -0.824 C18 A1IXG 14 
A1IXG C19 C12 C 0 1 Y N N N N N -5.154 1.484  -21.614 -3.344 0.001  0.624  C19 A1IXG 15 
A1IXG C2  C13 C 0 1 N N N N N N -2.228 -0.201 -17.857 1.456  0.786  1.959  C2  A1IXG 16 
A1IXG C20 C14 C 0 1 Y N N N N N -4.197 0.715  -20.943 -2.079 -0.195 1.159  C20 A1IXG 17 
A1IXG C21 C15 C 0 1 N N N N N N -2.964 1.298  -20.267 -1.364 0.981  1.760  C21 A1IXG 18 
A1IXG C22 C16 C 0 1 Y N N N N N -4.599 -3.128 -18.535 1.628  -2.702 0.493  C22 A1IXG 19 
A1IXG C23 C17 C 0 1 Y N N N N N -4.927 -3.557 -17.253 2.850  -2.658 -0.161 C23 A1IXG 20 
A1IXG C24 C18 C 0 1 N N N N N N -5.861 -4.723 -17.033 3.300  -3.825 -1.001 C24 A1IXG 21 
A1IXG C25 C19 C 0 1 Y N N N N N -4.374 -2.883 -16.161 3.652  -1.546 -0.040 C25 A1IXG 22 
A1IXG C26 C20 C 0 1 N N N N N N -4.707 -3.313 -14.752 4.989  -1.488 -0.732 C26 A1IXG 23 
A1IXG C3  C21 C 0 1 Y N N N N N -2.724 1.235  -17.746 0.852  1.734  0.956  C3  A1IXG 24 
A1IXG C4  C22 C 0 1 Y N N N N N -3.067 1.962  -18.903 -0.515 1.678  0.733  C4  A1IXG 25 
A1IXG C5  C23 C 0 1 Y N N N N N -3.498 3.281  -18.762 -1.054 2.363  -0.340 C5  A1IXG 26 
A1IXG C6  C24 C 0 1 Y N N N N N -3.619 3.911  -17.537 -0.299 3.298  -1.029 C6  A1IXG 27 
A1IXG C7  C25 C 0 1 N N N N N N -4.104 5.335  -17.443 -0.919 4.109  -2.137 C7  A1IXG 28 
A1IXG C8  C26 C 0 1 Y N N N N N -3.285 3.199  -16.382 1.028  3.480  -0.691 C8  A1IXG 29 
A1IXG C9  C27 C 0 1 N N N N N N -3.408 3.849  -15.027 1.849  4.529  -1.396 C9  A1IXG 30 
A1IXG O10 O3  O 0 1 N N N N N N -5.139 -3.847 -19.620 0.965  -3.888 0.491  O10 A1IXG 31 
A1IXG O11 O4  O 0 1 N N N N N N -3.257 0.122  -13.162 3.282  1.284  -1.456 O11 A1IXG 32 
A1IXG O2  O5  O 0 1 N N N N N N -3.830 4.027  -19.910 -2.278 2.013  -0.828 O2  A1IXG 33 
A1IXG O3  O6  O 0 1 N N N N N N -6.178 3.286  -19.608 -3.056 3.473  1.085  O3  A1IXG 34 
A1IXG O4  O7  O 0 1 N N N N N N -5.630 5.248  -21.206 -4.702 3.045  -0.785 O4  A1IXG 35 
A1IXG O5  O8  O 0 1 N N N N N N -2.499 1.196  -15.331 2.912  2.877  0.601  O5  A1IXG 36 
A1IXG O6  O9  O 0 1 N N N N N N -5.676 -2.620 -21.546 -1.626 -3.710 0.416  O6  A1IXG 37 
A1IXG O7  O10 O 0 1 N N N N N N -6.972 -4.693 -21.060 -0.208 -2.848 -1.489 O7  A1IXG 38 
A1IXG O8  O11 O 0 1 N N N N N N -7.355 -2.565 -19.635 -0.387 -5.356 -1.223 O8  A1IXG 39 
A1IXG O9  O12 O 0 1 N N N N N N -4.963 2.874  -21.732 -4.024 1.146  0.906  O9  A1IXG 40 
A1IXG P1  P2  P 0 1 N N N N N N -5.286 3.948  -20.584 -3.509 2.449  0.117  P1  A1IXG 41 
A1IXG P2  P3  P 0 1 N N N N N N -6.470 -3.454 -20.427 -0.312 -3.928 -0.482 P2  A1IXG 42 
A1IXG H9  H1  H 0 1 N N N N N N -2.429 -1.121 -20.175 -0.265 -2.659 2.317  H9  A1IXG 43 
A1IXG H8  H2  H 0 1 N N N N N N -3.333 -2.533 -20.820 -0.167 -0.952 2.686  H8  A1IXG 44 
A1IXG H11 H3  H 0 1 N N N N N N -8.484 -1.133 -22.128 -4.553 -3.897 -0.559 H11 A1IXG 45 
A1IXG H12 H4  H 0 1 N N N N N N -7.962 -0.466 -23.712 -4.440 -2.809 -1.964 H12 A1IXG 46 
A1IXG H10 H5  H 0 1 N N N N N N -7.399 -2.091 -23.192 -3.083 -3.888 -1.562 H10 A1IXG 47 
A1IXG H14 H6  H 0 1 N N N N N N -8.064 2.115  -22.227 -6.068 -1.036 -0.157 H14 A1IXG 48 
A1IXG H15 H7  H 0 1 N N N N N N -6.781 2.699  -23.340 -5.350 0.314  -1.069 H15 A1IXG 49 
A1IXG H13 H8  H 0 1 N N N N N N -7.743 1.243  -23.764 -5.309 -1.335 -1.739 H13 A1IXG 50 
A1IXG H1  H9  H 0 1 N N N N N N -1.443 -0.321 -17.095 0.707  0.521  2.705  H1  A1IXG 51 
A1IXG H   H10 H 0 1 N N N N N N -1.785 -0.303 -18.859 2.305  1.265  2.446  H   A1IXG 52 
A1IXG H17 H11 H 0 1 N N N N N N -2.244 0.473  -20.161 -2.098 1.683  2.154  H17 A1IXG 53 
A1IXG H16 H12 H 0 1 N N N N N N -2.557 2.054  -20.954 -0.727 0.635  2.575  H16 A1IXG 54 
A1IXG H20 H13 H 0 1 N N N N N N -5.280 -5.656 -16.989 2.953  -3.689 -2.026 H20 A1IXG 55 
A1IXG H19 H14 H 0 1 N N N N N N -6.404 -4.584 -16.086 4.388  -3.882 -0.991 H19 A1IXG 56 
A1IXG H18 H15 H 0 1 N N N N N N -6.580 -4.778 -17.863 2.883  -4.747 -0.596 H18 A1IXG 57 
A1IXG H23 H16 H 0 1 N N N N N N -3.980 -4.067 -14.417 5.758  -1.886 -0.069 H23 A1IXG 58 
A1IXG H22 H17 H 0 1 N N N N N N -4.665 -2.441 -14.083 4.952  -2.084 -1.644 H22 A1IXG 59 
A1IXG H21 H18 H 0 1 N N N N N N -5.719 -3.744 -14.730 5.225  -0.454 -0.982 H21 A1IXG 60 
A1IXG H4  H19 H 0 1 N N N N N N -5.200 5.344  -17.344 -1.341 5.026  -1.725 H4  A1IXG 61 
A1IXG H2  H20 H 0 1 N N N N N N -3.653 5.819  -16.564 -0.156 4.360  -2.875 H2  A1IXG 62 
A1IXG H3  H21 H 0 1 N N N N N N -3.813 5.882  -18.352 -1.708 3.528  -2.615 H3  A1IXG 63 
A1IXG H7  H22 H 0 1 N N N N N N -4.416 3.670  -14.624 1.772  5.473  -0.858 H7  A1IXG 64 
A1IXG H5  H23 H 0 1 N N N N N N -2.659 3.420  -14.345 2.892  4.213  -1.428 H5  A1IXG 65 
A1IXG H6  H24 H 0 1 N N N N N N -3.239 4.932  -15.123 1.478  4.658  -2.413 H6  A1IXG 66 
A1IXG H24 H25 H 0 1 N N N N N N -4.070 0.270  -12.694 3.155  1.984  -2.110 H24 A1IXG 67 
A1IXG H25 H26 H 0 1 N N N N N N -6.470 5.544  -20.877 -4.456 3.828  -1.295 H25 A1IXG 68 
A1IXG H26 H27 H 0 1 N N N N N N -8.234 -2.925 -19.620 -1.137 -5.447 -1.827 H26 A1IXG 69 
# 
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 
A1IXG O   P   DOUB N N 1  
A1IXG P   O1  SING N N 2  
A1IXG O1  C   SING N N 3  
A1IXG C   C1  DOUB Y N 4  
A1IXG C1  C2  SING N N 5  
A1IXG C2  C3  SING N N 6  
A1IXG C3  C4  DOUB Y N 7  
A1IXG C4  C5  SING Y N 8  
A1IXG O2  C5  SING N N 9  
A1IXG P1  O2  SING N N 10 
A1IXG O3  P1  DOUB N N 11 
A1IXG O4  P1  SING N N 12 
A1IXG C5  C6  DOUB Y N 13 
A1IXG C7  C6  SING N N 14 
A1IXG C6  C8  SING Y N 15 
A1IXG C9  C8  SING N N 16 
A1IXG C8  C10 DOUB Y N 17 
A1IXG C3  C10 SING Y N 18 
A1IXG C10 O5  SING N N 19 
A1IXG O5  P   SING N N 20 
A1IXG C1  C11 SING Y N 21 
A1IXG C11 C12 SING N N 22 
A1IXG C12 C13 SING N N 23 
A1IXG C13 C14 DOUB Y N 24 
A1IXG O6  C14 SING N N 25 
A1IXG P2  O6  SING N N 26 
A1IXG O7  P2  DOUB N N 27 
A1IXG O8  P2  SING N N 28 
A1IXG C14 C15 SING Y N 29 
A1IXG C16 C15 SING N N 30 
A1IXG C15 C17 DOUB Y N 31 
A1IXG C18 C17 SING N N 32 
A1IXG C17 C19 SING Y N 33 
A1IXG C19 O9  SING N N 34 
A1IXG O9  P1  SING N N 35 
A1IXG C20 C19 DOUB Y N 36 
A1IXG C13 C20 SING Y N 37 
A1IXG C21 C20 SING N N 38 
A1IXG C4  C21 SING N N 39 
A1IXG C11 C22 DOUB Y N 40 
A1IXG C22 O10 SING N N 41 
A1IXG O10 P2  SING N N 42 
A1IXG C23 C22 SING Y N 43 
A1IXG C24 C23 SING N N 44 
A1IXG C25 C23 DOUB Y N 45 
A1IXG C   C25 SING Y N 46 
A1IXG C26 C25 SING N N 47 
A1IXG P   O11 SING N N 48 
A1IXG C12 H9  SING N N 49 
A1IXG C12 H8  SING N N 50 
A1IXG C16 H11 SING N N 51 
A1IXG C16 H12 SING N N 52 
A1IXG C16 H10 SING N N 53 
A1IXG C18 H14 SING N N 54 
A1IXG C18 H15 SING N N 55 
A1IXG C18 H13 SING N N 56 
A1IXG C2  H1  SING N N 57 
A1IXG C2  H   SING N N 58 
A1IXG C21 H17 SING N N 59 
A1IXG C21 H16 SING N N 60 
A1IXG C24 H20 SING N N 61 
A1IXG C24 H19 SING N N 62 
A1IXG C24 H18 SING N N 63 
A1IXG C26 H23 SING N N 64 
A1IXG C26 H22 SING N N 65 
A1IXG C26 H21 SING N N 66 
A1IXG C7  H4  SING N N 67 
A1IXG C7  H2  SING N N 68 
A1IXG C7  H3  SING N N 69 
A1IXG C9  H7  SING N N 70 
A1IXG C9  H5  SING N N 71 
A1IXG C9  H6  SING N N 72 
A1IXG O11 H24 SING N N 73 
A1IXG O4  H25 SING N N 74 
A1IXG O8  H26 SING N N 75 
# 
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 
A1IXG InChI            InChI                1.06  "InChI=1S/C27H27O12P3/c1-10-11(2)23-17-8-19-21-9-20-18-7-16(17)22(10)34-40(28,29)36-24(18)12(3)13(4)26(20)38-42(32,33)39-27(21)15(6)14(5)25(19)37-41(30,31)35-23/h7-9H2,1-6H3,(H,28,29)(H,30,31)(H,32,33)" 
A1IXG InChIKey         InChI                1.06  NGGZXQPIFFAJMJ-UHFFFAOYSA-N                                                                                                                                                                                
A1IXG SMILES_CANONICAL CACTVS               3.385 "Cc1c(C)c2O[P](O)(=O)Oc3c(C)c(C)c4O[P](O)(=O)Oc5c(C)c(C)c6O[P](O)(=O)Oc1c7Cc6c5Cc4c3Cc27"                                                                                                                  
A1IXG SMILES           CACTVS               3.385 "Cc1c(C)c2O[P](O)(=O)Oc3c(C)c(C)c4O[P](O)(=O)Oc5c(C)c(C)c6O[P](O)(=O)Oc1c7Cc6c5Cc4c3Cc27"                                                                                                                  
A1IXG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2c3c4c1OP(=O)(Oc5c(c(c6c(c5C4)Cc7c(c(c(c(c7OP(=O)(O6)O)C)C)OP(=O)(O2)O)C3)C)C)O)C"                                                                                                                  
A1IXG SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c2c3c4c1OP(=O)(Oc5c(c(c6c(c5C4)Cc7c(c(c(c(c7OP(=O)(O6)O)C)C)OP(=O)(O2)O)C3)C)C)O)C"                                                                                                                  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IXG "Create component" 2024-12-19 PDBE 
A1IXG "Initial release"  2025-08-20 RCSB 
# 
