data_G7U
# 
_chem_comp.id                                    G7U 
_chem_comp.name                                  "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H44 N3 O10 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-04-27 
_chem_comp.pdbx_modified_date                    2023-09-22 
_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                        553.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G7U 
_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        8SMS 
_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 
G7U C2  C1  C 0 1 N N N 11.289 15.805 21.598 -13.757 4.398  0.730  C2  G7U 1  
G7U C3  C2  C 0 1 N N N 11.300 16.726 20.394 -13.170 2.989  0.833  C3  G7U 2  
G7U C4  C3  C 0 1 N N N 12.628 17.423 20.149 -11.736 2.993  0.298  C4  G7U 3  
G7U C1  C4  C 0 1 N N N 10.035 14.974 21.722 -15.190 4.393  1.264  C1  G7U 4  
G7U C10 C5  C 0 1 N N N 14.388 17.198 13.712 -5.707  -1.468 -0.927 C10 G7U 5  
G7U C11 C6  C 0 1 N N R 14.444 16.395 12.408 -5.369  -2.946 -0.715 C11 G7U 6  
G7U C12 C7  C 0 1 N N N 14.608 17.340 11.208 -3.923  -3.185 -1.064 C12 G7U 7  
G7U C13 C8  C 0 1 N N N 13.716 18.319 9.203  -1.543  -2.842 -0.670 C13 G7U 8  
G7U C14 C9  C 0 1 N N N 14.367 17.735 7.975  -0.649  -2.079 0.309  C14 G7U 9  
G7U C15 C10 C 0 1 N N N 13.913 15.570 6.905  1.731   -1.735 0.702  C15 G7U 10 
G7U C16 C11 C 0 1 N N N 12.856 14.625 6.371  3.178   -1.975 0.354  C16 G7U 11 
G7U C17 C12 C 0 1 N N N 11.969 14.134 7.490  4.071   -1.212 1.333  C17 G7U 12 
G7U C18 C13 C 0 1 N N N 11.024 12.018 6.647  6.451   -0.868 1.726  C18 G7U 13 
G7U C19 C14 C 0 1 N N R 9.738  11.278 6.301  7.896   -1.196 1.449  C19 G7U 14 
G7U C20 C15 C 0 1 N N N 9.322  10.226 7.379  8.340   -0.496 0.163  C20 G7U 15 
G7U C21 C16 C 0 1 N N N 9.333  10.861 8.772  9.841   -0.711 -0.043 C21 G7U 16 
G7U C22 C17 C 0 1 N N N 10.291 9.038  7.373  7.573   -1.081 -1.026 C22 G7U 17 
G7U C23 C18 C 0 1 N N N 7.915  9.731  7.070  8.049   1.002  0.270  C23 G7U 18 
G7U C5  C19 C 0 1 N N N 12.654 18.274 18.885 -11.149 1.584  0.401  C5  G7U 19 
G7U C6  C20 C 0 1 N N N 12.079 17.614 17.638 -9.715  1.589  -0.133 C6  G7U 20 
G7U C7  C21 C 0 1 N N N 12.793 18.082 16.374 -9.128  0.180  -0.030 C7  G7U 21 
G7U C8  C22 C 0 1 N N N 12.221 17.527 15.084 -7.694  0.184  -0.565 C8  G7U 22 
G7U C9  C23 C 0 1 N N N 13.057 17.898 13.888 -7.116  -1.204 -0.463 C9  G7U 23 
G7U N1  N1  N 0 1 N N N 13.628 17.369 10.305 -2.949  -2.609 -0.332 N1  G7U 24 
G7U N2  N2  N 0 1 N N N 13.477 16.730 7.406  0.757   -2.312 -0.030 N2  G7U 25 
G7U N3  N3  N 0 1 N N N 10.876 13.287 7.026  5.477   -1.445 0.994  N3  G7U 26 
G7U O1  O1  O 0 1 N N N 12.679 18.751 13.103 -7.782  -2.103 -0.010 O1  G7U 27 
G7U O1P O2  O 0 1 N N N 7.418  9.050  3.321  8.970   3.970  -0.062 O1P G7U 28 
G7U O2  O3  O 0 1 N N N 13.301 15.559 12.319 -6.201  -3.749 -1.555 O2  G7U 29 
G7U O3  O4  O 0 1 N N N 15.622 18.027 11.112 -3.635  -3.897 -2.003 O3  G7U 30 
G7U O4  O5  O 0 1 N N N 15.123 15.279 6.894  1.443   -1.024 1.641  O4  G7U 31 
G7U O5  O6  O 0 1 N N N 12.110 11.441 6.584  6.165   -0.086 2.608  O5  G7U 32 
G7U O6  O7  O 0 1 N N N 8.686  12.216 6.157  8.704   -0.746 2.539  O6  G7U 33 
G7U O7  O8  O 0 1 N N N 7.957  9.181  5.728  8.464   1.655  -0.931 O7  G7U 34 
G7U O2P O9  O 0 1 N N N 6.906  11.199 4.510  6.745   3.625  -1.204 O2P G7U 35 
G7U P1  P1  P 0 1 N N N 6.892  9.674  4.608  8.307   3.240  -1.166 P1  G7U 36 
G7U H1  H1  H 0 1 N N N 12.149 15.124 21.521 -13.152 5.088  1.318  H1  G7U 37 
G7U H2  H2  H 0 1 N N N 11.388 16.420 22.505 -13.759 4.715  -0.313 H2  G7U 38 
G7U H3  H3  H 0 1 N N N 10.529 17.497 20.543 -13.167 2.671  1.875  H3  G7U 39 
G7U H4  H4  H 0 1 N N N 11.055 16.130 19.503 -13.774 2.299  0.244  H4  G7U 40 
G7U H5  H5  H 0 1 N N N 13.412 16.656 20.066 -11.738 3.311  -0.744 H5  G7U 41 
G7U H6  H6  H 0 1 N N N 12.842 18.074 21.010 -11.131 3.683  0.887  H6  G7U 42 
G7U H7  H7  H 0 1 N N N 10.104 14.336 22.615 -15.795 3.704  0.675  H7  G7U 43 
G7U H8  H8  H 0 1 N N N 9.163  15.638 21.812 -15.188 4.076  2.307  H8  G7U 44 
G7U H9  H9  H 0 1 N N N 9.924  14.342 20.828 -15.609 5.397  1.191  H9  G7U 45 
G7U H10 H10 H 0 1 N N N 14.544 16.513 14.558 -5.014  -0.852 -0.354 H10 G7U 46 
G7U H11 H11 H 0 1 N N N 15.188 17.953 13.699 -5.621  -1.224 -1.986 H11 G7U 47 
G7U H12 H12 H 0 1 N N N 15.343 15.762 12.451 -5.541  -3.212 0.328  H12 G7U 48 
G7U H13 H13 H 0 1 N N N 14.306 19.187 9.534  -1.351  -2.493 -1.685 H13 G7U 49 
G7U H14 H14 H 0 1 N N N 12.699 18.646 8.939  -1.325  -3.908 -0.605 H14 G7U 50 
G7U H15 H15 H 0 1 N N N 15.324 17.268 8.250  -0.867  -1.012 0.244  H15 G7U 51 
G7U H16 H16 H 0 1 N N N 14.546 18.531 7.237  -0.841  -2.427 1.324  H16 G7U 52 
G7U H17 H17 H 0 1 N N N 12.241 15.153 5.627  3.395   -3.041 0.419  H17 G7U 53 
G7U H18 H18 H 0 1 N N N 13.348 13.764 5.895  3.369   -1.626 -0.661 H18 G7U 54 
G7U H19 H19 H 0 1 N N N 12.584 13.556 8.196  3.854   -0.145 1.268  H19 G7U 55 
G7U H20 H20 H 0 1 N N N 11.541 15.006 8.005  3.879   -1.560 2.348  H20 G7U 56 
G7U H21 H21 H 0 1 N N N 9.892  10.744 5.352  8.009   -2.274 1.334  H21 G7U 57 
G7U H22 H22 H 0 1 N N N 9.039  10.110 9.520  10.060  -1.779 -0.026 H22 G7U 58 
G7U H23 H23 H 0 1 N N N 10.345 11.228 9.000  10.139  -0.294 -1.005 H23 G7U 59 
G7U H24 H24 H 0 1 N N N 8.624  11.701 8.797  10.392  -0.214 0.756  H24 G7U 60 
G7U H25 H25 H 0 1 N N N 9.983  8.309  8.137  6.515   -0.836 -0.931 H25 G7U 61 
G7U H26 H26 H 0 1 N N N 10.278 8.559  6.383  7.962   -0.658 -1.952 H26 G7U 62 
G7U H27 H27 H 0 1 N N N 11.308 9.393  7.595  7.696   -2.164 -1.040 H27 G7U 63 
G7U H28 H28 H 0 1 N N N 7.200  10.566 7.116  6.980   1.155  0.417  H28 G7U 64 
G7U H29 H29 H 0 1 N N N 7.619  8.954  7.790  8.595   1.418  1.117  H29 G7U 65 
G7U H30 H30 H 0 1 N N N 13.701 18.539 18.676 -11.147 1.267  1.444  H30 G7U 66 
G7U H31 H31 H 0 1 N N N 12.076 19.189 19.081 -11.754 0.895  -0.187 H31 G7U 67 
G7U H32 H32 H 0 1 N N N 11.012 17.868 17.560 -9.717  1.906  -1.176 H32 G7U 68 
G7U H33 H33 H 0 1 N N N 12.191 16.523 17.728 -9.110  2.279  0.455  H33 G7U 69 
G7U H34 H34 H 0 1 N N N 13.847 17.775 16.442 -9.126  -0.138 1.013  H34 G7U 70 
G7U H35 H35 H 0 1 N N N 12.732 19.180 16.332 -9.733  -0.510 -0.619 H35 G7U 71 
G7U H36 H36 H 0 1 N N N 11.206 17.927 14.945 -7.696  0.502  -1.607 H36 G7U 72 
G7U H37 H37 H 0 1 N N N 12.176 16.430 15.159 -7.089  0.874  0.024  H37 G7U 73 
G7U H38 H38 H 0 1 N N N 12.846 16.750 10.382 -3.179  -2.040 0.419  H38 G7U 74 
G7U H39 H39 H 0 1 N N N 12.495 16.917 7.390  0.987   -2.881 -0.781 H39 G7U 75 
G7U H40 H40 H 0 1 N N N 9.959  13.683 6.990  5.707   -2.014 0.243  H40 G7U 76 
G7U H42 H42 H 0 1 N N N 13.256 15.001 13.087 -6.101  -3.566 -2.499 H42 G7U 77 
G7U H43 H43 H 0 1 N N N 7.881  11.759 5.941  8.653   0.206  2.700  H43 G7U 78 
G7U H44 H44 H 0 1 N N N 7.242  11.459 3.660  6.247   3.183  -1.905 H44 G7U 79 
G7U O3P O3P O 0 1 N Y N 5.389  9.360  4.882  8.994   3.645  -2.566 O3P G7U 80 
G7U H41 H41 H 0 1 N N N 5.045  8.818  4.181  8.937   4.588  -2.773 H41 G7U 81 
# 
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 
G7U O1P P1  DOUB N N 1  
G7U O2P P1  SING N N 2  
G7U P1  O7  SING N N 3  
G7U O7  C23 SING N N 4  
G7U O6  C19 SING N N 5  
G7U C19 C18 SING N N 6  
G7U C19 C20 SING N N 7  
G7U C16 C15 SING N N 8  
G7U C16 C17 SING N N 9  
G7U O5  C18 DOUB N N 10 
G7U C18 N3  SING N N 11 
G7U O4  C15 DOUB N N 12 
G7U C15 N2  SING N N 13 
G7U N3  C17 SING N N 14 
G7U C23 C20 SING N N 15 
G7U C22 C20 SING N N 16 
G7U C20 C21 SING N N 17 
G7U N2  C14 SING N N 18 
G7U C14 C13 SING N N 19 
G7U C13 N1  SING N N 20 
G7U N1  C12 SING N N 21 
G7U O3  C12 DOUB N N 22 
G7U C12 C11 SING N N 23 
G7U O2  C11 SING N N 24 
G7U C11 C10 SING N N 25 
G7U O1  C9  DOUB N N 26 
G7U C10 C9  SING N N 27 
G7U C9  C8  SING N N 28 
G7U C8  C7  SING N N 29 
G7U C7  C6  SING N N 30 
G7U C6  C5  SING N N 31 
G7U C5  C4  SING N N 32 
G7U C4  C3  SING N N 33 
G7U C3  C2  SING N N 34 
G7U C2  C1  SING N N 35 
G7U C2  H1  SING N N 36 
G7U C2  H2  SING N N 37 
G7U C3  H3  SING N N 38 
G7U C3  H4  SING N N 39 
G7U C4  H5  SING N N 40 
G7U C4  H6  SING N N 41 
G7U C1  H7  SING N N 42 
G7U C1  H8  SING N N 43 
G7U C1  H9  SING N N 44 
G7U C10 H10 SING N N 45 
G7U C10 H11 SING N N 46 
G7U C11 H12 SING N N 47 
G7U C13 H13 SING N N 48 
G7U C13 H14 SING N N 49 
G7U C14 H15 SING N N 50 
G7U C14 H16 SING N N 51 
G7U C16 H17 SING N N 52 
G7U C16 H18 SING N N 53 
G7U C17 H19 SING N N 54 
G7U C17 H20 SING N N 55 
G7U C19 H21 SING N N 56 
G7U C21 H22 SING N N 57 
G7U C21 H23 SING N N 58 
G7U C21 H24 SING N N 59 
G7U C22 H25 SING N N 60 
G7U C22 H26 SING N N 61 
G7U C22 H27 SING N N 62 
G7U C23 H28 SING N N 63 
G7U C23 H29 SING N N 64 
G7U C5  H30 SING N N 65 
G7U C5  H31 SING N N 66 
G7U C6  H32 SING N N 67 
G7U C6  H33 SING N N 68 
G7U C7  H34 SING N N 69 
G7U C7  H35 SING N N 70 
G7U C8  H36 SING N N 71 
G7U C8  H37 SING N N 72 
G7U N1  H38 SING N N 73 
G7U N2  H39 SING N N 74 
G7U N3  H40 SING N N 75 
G7U O2  H42 SING N N 76 
G7U O6  H43 SING N N 77 
G7U O2P H44 SING N N 78 
G7U P1  O3P SING N N 79 
G7U O3P H41 SING N N 80 
# 
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 
G7U SMILES           ACDLabs              12.01 "O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(O)CC(=O)CCCCCCCC"                                                                                                                                                  
G7U InChI            InChI                1.06  "InChI=1S/C23H44N3O10P/c1-4-5-6-7-8-9-10-17(27)15-18(28)21(31)26-14-13-24-19(29)11-12-25-22(32)20(30)23(2,3)16-36-37(33,34)35/h18,20,28,30H,4-16H2,1-3H3,(H,24,29)(H,25,32)(H,26,31)(H2,33,34,35)/t18-,20+/m1/s1" 
G7U InChIKey         InChI                1.06  BTRNTPSBBUMIHA-QUCCMNQESA-N                                                                                                                                                                                       
G7U SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCC(=O)C[C@@H](O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                                       
G7U SMILES           CACTVS               3.385 "CCCCCCCCC(=O)C[CH](O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O"                                                                                                                                          
G7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC(=O)C[C@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)O"                                                                                                                                         
G7U SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCC(=O)CC(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=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 
G7U "SYSTEMATIC NAME" ACDLabs              12.01 "N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2R)-2-hydroxy-4-oxododecanamido]ethyl}-beta-alaninamide"                                                          
G7U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[[(2~{R})-2-oxidanyl-4-oxidanylidene-dodecanoyl]amino]ethylamino]propyl]amino]butyl] dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G7U "Create component" 2023-04-27 RCSB 
G7U "Initial release"  2023-09-27 RCSB 
# 
