data_A1ART
# 
_chem_comp.id                                    A1ART 
_chem_comp.name                                  "(1R,2S,5R)-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-N-{(1E,2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H45 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        503.677 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ART 
_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        9BQY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ART C1   C1  C 0 1 N N N N N N -7.836  -19.186 -16.772 -5.461 1.409  1.029  C1   A1ART 1  
A1ART C11  C2  C 0 1 N N S N N N -10.262 -17.243 -18.640 -2.253 0.132  -0.624 C11  A1ART 2  
A1ART C12  C3  C 0 1 N N N N N N -10.275 -16.121 -17.640 -0.873 0.215  -0.026 C12  A1ART 3  
A1ART C13  C4  C 0 1 N N N N N N -8.981  -14.605 -19.206 -0.227 -2.084 -0.899 C13  A1ART 4  
A1ART C14  C5  C 0 1 N N S N N N -9.874  -13.840 -17.088 1.320  -0.975 0.461  C14  A1ART 5  
A1ART C15  C6  C 0 1 N N N N N N -11.258 -13.297 -17.254 2.389  -0.681 -0.560 C15  A1ART 6  
A1ART C16  C7  C 0 1 N N S N N N -8.191  -13.341 -18.857 0.369  -3.184 0.006  C16  A1ART 7  
A1ART C17  C8  C 0 1 N N S N N N -13.312 -12.456 -16.346 4.689  -0.137 -1.153 C17  A1ART 8  
A1ART C18  C9  C 0 1 N N N N N N -7.342  -13.366 -17.562 0.136  -3.082 1.515  C18  A1ART 9  
A1ART C19  C10 C 0 1 N N N N N N -14.519 -13.356 -16.101 5.796  0.697  -0.507 C19  A1ART 10 
A1ART C2   C11 C 0 1 N N N N N N -6.378  -19.655 -16.811 -6.878 0.864  0.843  C2   A1ART 11 
A1ART C20  C12 C 0 1 N N S N N N -14.332 -14.822 -16.422 5.236  2.063  -0.103 C20  A1ART 12 
A1ART C21  C13 C 0 1 N N N N N N -15.320 -15.268 -17.499 6.344  2.938  0.526  C21  A1ART 13 
A1ART C22  C14 C 0 1 N N N N N N -16.300 -16.244 -16.851 6.159  2.648  2.032  C22  A1ART 14 
A1ART C23  C15 C 0 1 N N N N N N -6.899  -14.761 -17.064 -0.965 -2.135 1.996  C23  A1ART 15 
A1ART C24  C16 C 0 1 N N N N N N -14.792 -15.556 -15.212 4.213  1.910  1.001  C24  A1ART 16 
A1ART C25  C17 C 0 1 N N N N N N -6.203  -12.339 -17.609 0.319  -4.354 2.344  C25  A1ART 17 
A1ART C26  C18 C 0 1 N N N N N N -12.770 -17.765 -18.383 -1.160 -0.032 -2.865 C26  A1ART 18 
A1ART C3   C19 C 0 1 N N N N N N -5.484  -18.536 -17.319 -6.922 -0.602 1.276  C3   A1ART 19 
A1ART C30  C20 C 0 1 N N N N N N -11.604 -17.537 -19.339 -2.228 0.696  -2.046 C30  A1ART 20 
A1ART C31  C21 C 0 1 N N N N N N -11.463 -18.793 -20.186 -3.596 0.494  -2.700 C31  A1ART 21 
A1ART C32  C22 C 0 1 N N N N N N -11.993 -16.375 -20.239 -1.902 2.190  -1.997 C32  A1ART 22 
A1ART C34  C23 C 0 1 N N R N N N -8.793  -12.848 -17.541 1.389  -2.453 0.903  C34  A1ART 23 
A1ART C4   C24 C 0 1 N N N N N N -5.926  -20.048 -15.422 -7.853 1.677  1.697  C4   A1ART 24 
A1ART C5   C25 C 0 1 N N N N N N -6.183  -20.929 -17.630 -7.277 0.973  -0.630 C5   A1ART 25 
A1ART C8   C26 C 0 1 N N N N N N -13.492 -11.234 -15.461 5.268  -1.433 -1.661 C8   A1ART 26 
A1ART C9   C27 C 0 1 N N N N N N -8.506  -18.866 -18.106 -4.500 0.608  0.188  C9   A1ART 27 
A1ART N10  N1  N 0 1 N N N N N N -9.751  -18.412 -17.958 -3.187 0.910  0.193  N10  A1ART 28 
A1ART N13  N2  N 0 1 N N N N N N -9.749  -14.954 -18.003 -0.025 -0.827 -0.141 N13  A1ART 29 
A1ART N16  N3  N 0 1 N N N N N N -12.030 -13.119 -16.189 3.650  -0.423 -0.160 N16  A1ART 30 
A1ART N23  N4  N 0 1 N N N N N N -15.799 -16.387 -15.500 4.755  2.249  2.184  N23  A1ART 31 
A1ART N9   N5  N 0 1 N N N N N N -13.840 -10.155 -16.014 4.831  -2.548 -1.213 N9   A1ART 32 
A1ART O26  O1  O 0 1 N N N N N N -14.298 -15.362 -14.105 3.070  1.535  0.843  O26  A1ART 33 
A1ART O29  O2  O 0 1 N N N N N N -7.988  -19.027 -19.218 -4.909 -0.308 -0.493 O29  A1ART 34 
A1ART O33  O3  O 0 1 N N N N N N -10.695 -16.293 -16.501 -0.524 1.219  0.558  O33  A1ART 35 
A1ART O38  O4  O 0 1 N N N N N N -11.665 -13.061 -18.367 2.114  -0.676 -1.741 O38  A1ART 36 
A1ART H12  H1  H 0 1 N N N N N N -7.873  -18.275 -16.157 -5.430 2.454  0.721  H12  A1ART 37 
A1ART H1   H2  H 0 1 N N N N N N -8.425  -19.979 -16.289 -5.177 1.332  2.079  H1   A1ART 38 
A1ART H11  H3  H 0 1 N N N N N N -9.545  -16.970 -19.428 -2.576 -0.909 -0.652 H11  A1ART 39 
A1ART H13  H4  H 0 1 N N N N N N -8.295  -15.423 -19.471 0.304  -2.045 -1.849 H13  A1ART 40 
A1ART H131 H5  H 0 0 N N N N N N -9.660  -14.409 -20.049 -1.290 -2.263 -1.064 H131 A1ART 41 
A1ART H14  H6  H 0 1 N N N N N N -9.697  -14.149 -16.047 1.427  -0.315 1.323  H14  A1ART 42 
A1ART H16  H7  H 0 1 N N N N N N -7.944  -12.618 -19.648 0.561  -4.158 -0.443 H16  A1ART 43 
A1ART H17  H8  H 0 1 N N N N N N -13.382 -12.108 -17.387 4.254  0.417  -1.985 H17  A1ART 44 
A1ART H191 H9  H 0 0 N N N N N N -14.787 -13.276 -15.037 6.170  0.182  0.378  H191 A1ART 45 
A1ART H19  H10 H 0 1 N N N N N N -15.349 -12.980 -16.717 6.610  0.835  -1.219 H19  A1ART 46 
A1ART H20  H11 H 0 1 N N N N N N -13.293 -15.060 -16.692 4.794  2.563  -0.965 H20  A1ART 47 
A1ART H211 H12 H 0 0 N N N N N N -15.864 -14.397 -17.893 7.331  2.622  0.186  H211 A1ART 48 
A1ART H21  H13 H 0 1 N N N N N N -14.782 -15.766 -18.319 6.178  3.993  0.309  H21  A1ART 49 
A1ART H221 H14 H 0 0 N N N N N N -17.320 -15.833 -16.850 6.818  1.837  2.343  H221 A1ART 50 
A1ART H22  H15 H 0 1 N N N N N N -16.295 -17.211 -17.376 6.362  3.545  2.617  H22  A1ART 51 
A1ART H231 H16 H 0 0 N N N N N N -6.306  -14.651 -16.144 -1.786 -2.716 2.416  H231 A1ART 52 
A1ART H232 H17 H 0 0 N N N N N N -7.788  -15.375 -16.857 -0.564 -1.469 2.760  H232 A1ART 53 
A1ART H23  H18 H 0 1 N N N N N N -6.288  -15.249 -17.837 -1.330 -1.545 1.155  H23  A1ART 54 
A1ART H251 H19 H 0 0 N N N N N N -5.625  -12.388 -16.674 0.749  -5.137 1.719  H251 A1ART 55 
A1ART H25  H20 H 0 1 N N N N N N -5.543  -12.563 -18.460 0.988  -4.150 3.181  H25  A1ART 56 
A1ART H252 H21 H 0 0 N N N N N N -6.624  -11.330 -17.727 -0.648 -4.682 2.724  H252 A1ART 57 
A1ART H261 H22 H 0 0 N N N N N N -13.684 -17.967 -18.960 -1.376 -1.100 -2.877 H261 A1ART 58 
A1ART H262 H23 H 0 0 N N N N N N -12.549 -18.625 -17.734 -1.161 0.351  -3.885 H262 A1ART 59 
A1ART H26  H24 H 0 1 N N N N N N -12.918 -16.867 -17.765 -0.181 0.135  -2.415 H26  A1ART 60 
A1ART H3   H25 H 0 1 N N N N N N -4.440  -18.882 -17.343 -6.638 -0.680 2.326  H3   A1ART 61 
A1ART H34  H26 H 0 1 N N N N N N -5.798  -18.248 -18.333 -7.932 -0.991 1.144  H34  A1ART 62 
A1ART H33  H27 H 0 1 N N N N N N -5.567  -17.668 -16.649 -6.227 -1.182 0.668  H33  A1ART 63 
A1ART H311 H28 H 0 0 N N N N N N -12.419 -19.007 -20.687 -3.829 -0.570 -2.735 H311 A1ART 64 
A1ART H312 H29 H 0 0 N N N N N N -10.679 -18.639 -20.942 -4.358 1.013  -2.117 H312 A1ART 65 
A1ART H31  H30 H 0 1 N N N N N N -11.189 -19.641 -19.541 -3.578 0.896  -3.713 H31  A1ART 66 
A1ART H321 H31 H 0 0 N N N N N N -12.951 -16.597 -20.731 -1.884 2.592  -3.010 H321 A1ART 67 
A1ART H32  H32 H 0 1 N N N N N N -12.094 -15.461 -19.635 -2.663 2.709  -1.413 H32  A1ART 68 
A1ART H322 H33 H 0 0 N N N N N N -11.215 -16.226 -21.002 -0.927 2.334  -1.531 H322 A1ART 69 
A1ART H341 H34 H 0 0 N N N N N N -8.969  -11.771 -17.405 2.368  -2.878 1.125  H341 A1ART 70 
A1ART H4   H35 H 0 1 N N N N N N -4.879  -20.383 -15.458 -7.822 2.722  1.389  H4   A1ART 71 
A1ART H41  H36 H 0 1 N N N N N N -6.010  -19.181 -14.750 -8.863 1.289  1.564  H41  A1ART 72 
A1ART H42  H37 H 0 1 N N N N N N -6.560  -20.865 -15.048 -7.569 1.600  2.747  H42  A1ART 73 
A1ART H51  H38 H 0 1 N N N N N N -5.120  -21.213 -17.620 -6.583 0.394  -1.238 H51  A1ART 74 
A1ART H5   H39 H 0 1 N N N N N N -6.784  -21.741 -17.194 -8.287 0.585  -0.762 H5   A1ART 75 
A1ART H52  H40 H 0 1 N N N N N N -6.505  -20.751 -18.667 -7.246 2.018  -0.938 H52  A1ART 76 
A1ART H81  H41 H 0 1 N N N N N N -13.328 -11.287 -14.395 6.052  -1.419 -2.404 H81  A1ART 77 
A1ART HN10 H42 H 0 0 N N N N N N -10.365 -18.906 -17.342 -2.860 1.643  0.738  HN10 A1ART 78 
A1ART HN16 H43 H 0 0 N N N N N N -11.732 -13.438 -15.289 3.870  -0.427 0.784  HN16 A1ART 79 
A1ART HN23 H44 H 0 0 N N N N N N -16.171 -17.045 -14.845 4.279  2.232  3.029  HN23 A1ART 80 
A1ART HO9  H45 H 0 1 N N N N N N -13.933 -9.409  -15.355 5.204  -3.382 -1.540 HO9  A1ART 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 
A1ART O29 C9   DOUB N N 1  
A1ART C1  C9   SING N N 2  
A1ART C9  N10  SING N N 3  
A1ART C2  C1   SING N N 4  
A1ART C4  C2   SING N N 5  
A1ART C3  C2   SING N N 6  
A1ART C5  C2   SING N N 7  
A1ART N10 C11  SING N N 8  
A1ART C30 C11  SING N N 9  
A1ART C11 C12  SING N N 10 
A1ART C31 C30  SING N N 11 
A1ART C32 C30  SING N N 12 
A1ART C26 C30  SING N N 13 
A1ART O33 C12  DOUB N N 14 
A1ART C12 N13  SING N N 15 
A1ART N13 C13  SING N N 16 
A1ART N13 C14  SING N N 17 
A1ART C13 C16  SING N N 18 
A1ART C16 C18  SING N N 19 
A1ART C16 C34  SING N N 20 
A1ART C25 C18  SING N N 21 
A1ART C23 C18  SING N N 22 
A1ART C18 C34  SING N N 23 
A1ART C34 C14  SING N N 24 
A1ART C14 C15  SING N N 25 
A1ART O38 C15  DOUB N N 26 
A1ART C15 N16  SING N N 27 
A1ART N16 C17  SING N N 28 
A1ART C8  C17  SING N N 29 
A1ART C17 C19  SING N N 30 
A1ART N9  C8   DOUB N N 31 
A1ART C19 C20  SING N N 32 
A1ART C20 C24  SING N N 33 
A1ART C20 C21  SING N N 34 
A1ART C24 O26  DOUB N N 35 
A1ART N23 C24  SING N N 36 
A1ART C21 C22  SING N N 37 
A1ART C22 N23  SING N N 38 
A1ART C1  H12  SING N N 39 
A1ART C1  H1   SING N N 40 
A1ART C11 H11  SING N N 41 
A1ART C13 H13  SING N N 42 
A1ART C13 H131 SING N N 43 
A1ART C14 H14  SING N N 44 
A1ART C16 H16  SING N N 45 
A1ART C17 H17  SING N N 46 
A1ART C19 H191 SING N N 47 
A1ART C19 H19  SING N N 48 
A1ART C20 H20  SING N N 49 
A1ART C21 H211 SING N N 50 
A1ART C21 H21  SING N N 51 
A1ART C22 H221 SING N N 52 
A1ART C22 H22  SING N N 53 
A1ART C23 H231 SING N N 54 
A1ART C23 H232 SING N N 55 
A1ART C23 H23  SING N N 56 
A1ART C25 H251 SING N N 57 
A1ART C25 H25  SING N N 58 
A1ART C25 H252 SING N N 59 
A1ART C26 H261 SING N N 60 
A1ART C26 H262 SING N N 61 
A1ART C26 H26  SING N N 62 
A1ART C3  H3   SING N N 63 
A1ART C3  H34  SING N N 64 
A1ART C3  H33  SING N N 65 
A1ART C31 H311 SING N N 66 
A1ART C31 H312 SING N N 67 
A1ART C31 H31  SING N N 68 
A1ART C32 H321 SING N N 69 
A1ART C32 H32  SING N N 70 
A1ART C32 H322 SING N N 71 
A1ART C34 H341 SING N N 72 
A1ART C4  H4   SING N N 73 
A1ART C4  H41  SING N N 74 
A1ART C4  H42  SING N N 75 
A1ART C5  H51  SING N N 76 
A1ART C5  H5   SING N N 77 
A1ART C5  H52  SING N N 78 
A1ART C8  H81  SING N N 79 
A1ART N10 HN10 SING N N 80 
A1ART N16 HN16 SING N N 81 
A1ART N23 HN23 SING N N 82 
A1ART N9  HO9  SING N N 83 
# 
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 
A1ART SMILES           ACDLabs              12.01 "CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C"                                                                                                                                                                 
A1ART InChI            InChI                1.06  "InChI=1S/C27H45N5O4/c1-25(2,3)12-18(33)31-21(26(4,5)6)24(36)32-14-17-19(27(17,7)8)20(32)23(35)30-16(13-28)11-15-9-10-29-22(15)34/h13,15-17,19-21,28H,9-12,14H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b28-13+/t15-,16?,17-,19-,20-,21+/m0/s1" 
A1ART InChIKey         InChI                1.06  ZWZBCGQSKZHXNM-IULDCTEUSA-N                                                                                                                                                                                                               
A1ART SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C)C(C)(C)C"                                                                                                                                        
A1ART SMILES           CACTVS               3.385 "CC(C)(C)CC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C)C(C)(C)C"                                                                                                                                                 
A1ART SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C"                                                                                                                                      
A1ART SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C)C(=O)NC(CC3CCNC3=O)C=N)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 
A1ART "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,5R)-3-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl]-N-{(1E,2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide"                                                  
A1ART "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ART "Create component" 2024-05-14 RCSB 
A1ART "Modify PCM"       2024-09-27 PDBE 
A1ART "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ART 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C8 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
