data_A1EQV
# 
_chem_comp.id                                    A1EQV 
_chem_comp.name                                  Macimorelin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 N6 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-azanyl-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-25 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        474.555 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EQV 
_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        9V2N 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EQV C10 C1  C 0 1 N N R N N N 93.910  92.451 130.477 1.698  -0.175 -0.457 C10 A1EQV 1  
A1EQV C13 C2  C 0 1 Y N N N N N 96.272  91.915 130.856 3.587  0.970  0.669  C13 A1EQV 2  
A1EQV C15 C3  C 0 1 N N N N N N 92.633  92.741 131.252 0.257  -0.591 -0.308 C15 A1EQV 3  
A1EQV C17 C4  C 0 1 N N N N N N 92.575  91.281 126.996 3.402  -3.596 -0.257 C17 A1EQV 4  
A1EQV C20 C5  C 0 1 Y N N N N N 89.973  94.971 129.763 -5.405 0.786  -0.363 C20 A1EQV 5  
A1EQV C21 C6  C 0 1 Y N N N N N 98.301  92.741 130.489 5.367  2.323  0.153  C21 A1EQV 6  
A1EQV C22 C7  C 0 1 Y N N N N N 96.895  91.122 129.901 4.728  0.328  0.966  C22 A1EQV 7  
A1EQV C24 C8  C 0 1 Y N N N N N 89.105  93.388 131.071 -5.007 -0.858 -1.858 C24 A1EQV 8  
A1EQV C26 C9  C 0 1 N N N N N N 93.880  90.775 126.387 2.844  -4.822 0.469  C26 A1EQV 9  
A1EQV C28 C10 C 0 1 Y N N N N N 99.500  93.742 130.688 6.021  3.463  -0.302 C28 A1EQV 10 
A1EQV C11 C11 C 0 1 N N N N N N 94.867  91.715 131.402 2.188  0.443  0.854  C11 A1EQV 11 
A1EQV C12 C12 C 0 1 N N R N N N 91.412  94.085 132.984 -2.125 -0.077 -0.269 C12 A1EQV 12 
A1EQV C14 C13 C 0 1 N N N N N N 90.601  95.154 132.257 -2.960 0.575  -1.373 C14 A1EQV 13 
A1EQV C16 C14 C 0 1 Y N N N N N 89.909  94.522 131.051 -4.401 0.159  -1.225 C16 A1EQV 14 
A1EQV C18 C15 C 0 1 Y N N N N N 97.131  92.908 131.217 3.961  2.283  0.137  C18 A1EQV 15 
A1EQV C19 C16 C 0 1 N N N N N N 92.886  92.163 128.201 2.563  -2.390 0.074  C19 A1EQV 16 
A1EQV C23 C17 C 0 1 Y N N N N N 89.209  94.119 128.974 -6.593 0.060  -0.557 C23 A1EQV 17 
A1EQV C25 C18 C 0 1 N N N N N N 91.729  90.093 127.444 4.845  -3.352 0.190  C25 A1EQV 18 
A1EQV C27 C19 C 0 1 Y N N N N N 96.991  94.096 132.241 3.238  3.382  -0.331 C27 A1EQV 19 
A1EQV C29 C20 C 0 1 Y N N N N N 90.718  96.199 129.116 -5.386 1.869  0.520  C29 A1EQV 20 
A1EQV C30 C21 C 0 1 Y N N N N N 89.082  94.375 127.424 -7.740 0.429  0.140  C30 A1EQV 21 
A1EQV C31 C22 C 0 1 Y N N N N N 98.129  95.061 132.440 3.901  4.492  -0.773 C31 A1EQV 22 
A1EQV C32 C23 C 0 1 Y N N N N N 99.381  94.882 131.663 5.288  4.536  -0.760 C32 A1EQV 23 
A1EQV C33 C24 C 0 1 Y N N N N N 90.606  96.455 127.637 -6.523 2.213  1.195  C33 A1EQV 24 
A1EQV C34 C25 C 0 1 Y N N N N N 89.790  95.546 126.793 -7.698 1.497  1.008  C34 A1EQV 25 
A1EQV C35 C26 C 0 1 N N N N N N 91.997  93.592 135.373 -2.795 -0.552 2.024  C35 A1EQV 26 
A1EQV N04 N1  N 0 1 N N N N N N 93.616  91.616 129.329 2.514  -1.347 -0.779 N04 A1EQV 27 
A1EQV N05 N2  N 0 1 N N N N N N 92.622  93.805 132.237 -0.724 0.327  -0.414 N05 A1EQV 28 
A1EQV N06 N3  N 0 1 Y N N N N N 98.144  91.639 129.683 5.802  1.122  0.667  N06 A1EQV 29 
A1EQV N07 N4  N 0 1 N N N N N N 91.768  94.552 134.311 -2.624 0.352  1.039  N07 A1EQV 30 
A1EQV N08 N5  N 0 1 Y N N N N N 88.679  93.146 129.788 -6.318 -0.932 -1.471 N08 A1EQV 31 
A1EQV N09 N6  N 0 1 N N N N N N 91.850  92.052 126.004 3.373  -3.830 -1.707 N09 A1EQV 32 
A1EQV O01 O1  O 0 1 N N N N N N 91.662  92.095 131.054 -0.020 -1.752 -0.094 O01 A1EQV 33 
A1EQV O02 O2  O 0 1 N N N N N N 92.525  93.290 128.218 1.930  -2.357 1.108  O02 A1EQV 34 
A1EQV O03 O3  O 0 1 N N N N N N 91.892  92.431 135.155 -2.534 -1.720 1.828  O03 A1EQV 35 
A1EQV H1  H1  H 0 1 N N N N N N 94.367  93.399 130.156 1.783  0.559  -1.258 H1  A1EQV 36 
A1EQV H2  H2  H 0 1 N N N N N N 96.471  90.254 129.418 4.790  -0.668 1.380  H2  A1EQV 37 
A1EQV H3  H3  H 0 1 N N N N N N 88.859  92.800 131.943 -4.532 -1.519 -2.567 H3  A1EQV 38 
A1EQV H4  H4  H 0 1 N N N N N N 94.432  90.190 127.137 2.866  -4.648 1.544  H4  A1EQV 39 
A1EQV H5  H5  H 0 1 N N N N N N 93.656  90.139 125.518 1.816  -4.996 0.150  H5  A1EQV 40 
A1EQV H6  H6  H 0 1 N N N N N N 94.492  91.632 126.067 3.451  -5.694 0.229  H6  A1EQV 41 
A1EQV H7  H7  H 0 1 N N N N N N 100.411 93.610 130.123 7.101  3.507  -0.296 H7  A1EQV 42 
A1EQV H8  H8  H 0 1 N N N N N N 94.797  92.126 132.420 1.526  1.261  1.140  H8  A1EQV 43 
A1EQV H9  H9  H 0 1 N N N N N N 94.621  90.643 131.422 2.186  -0.316 1.637  H9  A1EQV 44 
A1EQV H10 H10 H 0 1 N N N N N N 90.803  93.172 133.062 -2.200 -1.162 -0.350 H10 A1EQV 45 
A1EQV H11 H11 H 0 1 N N N N N N 91.271  95.958 131.918 -2.885 1.659  -1.293 H11 A1EQV 46 
A1EQV H12 H12 H 0 1 N N N N N N 89.845  95.570 132.939 -2.588 0.256  -2.347 H12 A1EQV 47 
A1EQV H13 H13 H 0 1 N N N N N N 92.282  89.511 128.196 4.867  -3.178 1.266  H13 A1EQV 48 
A1EQV H14 H14 H 0 1 N N N N N N 90.788  90.457 127.882 5.452  -4.225 -0.050 H14 A1EQV 49 
A1EQV H15 H15 H 0 1 N N N N N N 91.506  89.454 126.577 5.243  -2.479 -0.327 H15 A1EQV 50 
A1EQV H16 H16 H 0 1 N N N N N N 96.076  94.219 132.802 2.158  3.354  -0.345 H16 A1EQV 51 
A1EQV H17 H17 H 0 1 N N N N N N 91.310  96.858 129.734 -4.477 2.432  0.668  H17 A1EQV 52 
A1EQV H18 H18 H 0 1 N N N N N N 88.487  93.711 126.814 -8.659 -0.120 -0.001 H18 A1EQV 53 
A1EQV H19 H19 H 0 1 N N N N N N 98.035  95.876 133.142 3.341  5.342  -1.135 H19 A1EQV 54 
A1EQV H20 H20 H 0 1 N N N N N N 100.204 95.568 131.797 5.798  5.420  -1.113 H20 A1EQV 55 
A1EQV H21 H21 H 0 1 N N N N N N 91.117  97.296 127.192 -6.508 3.050  1.877  H21 A1EQV 56 
A1EQV H22 H22 H 0 1 N N N N N N 89.704  95.723 125.731 -8.589 1.782  1.548  H22 A1EQV 57 
A1EQV H23 H23 H 0 1 N N N N N N 92.263  93.934 136.362 -3.163 -0.236 2.989  H23 A1EQV 58 
A1EQV H24 H24 H 0 1 N N N N N N 93.917  90.662 129.315 3.020  -1.374 -1.606 H24 A1EQV 59 
A1EQV H25 H25 H 0 1 N N N N N N 93.448  94.345 132.401 -0.502 1.256  -0.585 H25 A1EQV 60 
A1EQV H26 H26 H 0 1 N N N N N N 98.825  91.277 129.047 6.731  0.874  0.795  H26 A1EQV 61 
A1EQV H27 H27 H 0 1 N N N N N N 91.855  95.532 134.492 -2.833 1.286  1.196  H27 A1EQV 62 
A1EQV H28 H28 H 0 1 N N N N N N 88.087  92.394 129.497 -6.958 -1.586 -1.794 H28 A1EQV 63 
A1EQV H29 H29 H 0 1 N N N N N N 90.994  92.385 126.400 2.430  -3.994 -2.028 H29 A1EQV 64 
A1EQV H30 H30 H 0 1 N N N N N N 92.408  92.830 125.714 3.796  -3.062 -2.207 H30 A1EQV 65 
# 
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 
A1EQV N09 C17 SING N N 1  
A1EQV C26 C17 SING N N 2  
A1EQV C34 C30 DOUB Y N 3  
A1EQV C34 C33 SING Y N 4  
A1EQV C17 C25 SING N N 5  
A1EQV C17 C19 SING N N 6  
A1EQV C30 C23 SING Y N 7  
A1EQV C33 C29 DOUB Y N 8  
A1EQV C19 O02 DOUB N N 9  
A1EQV C19 N04 SING N N 10 
A1EQV C23 C20 DOUB Y N 11 
A1EQV C23 N08 SING Y N 12 
A1EQV C29 C20 SING Y N 13 
A1EQV N04 C10 SING N N 14 
A1EQV N06 C22 SING Y N 15 
A1EQV N06 C21 SING Y N 16 
A1EQV C20 C16 SING Y N 17 
A1EQV N08 C24 SING Y N 18 
A1EQV C22 C13 DOUB Y N 19 
A1EQV C10 C15 SING N N 20 
A1EQV C10 C11 SING N N 21 
A1EQV C21 C28 DOUB Y N 22 
A1EQV C21 C18 SING Y N 23 
A1EQV C28 C32 SING Y N 24 
A1EQV C13 C18 SING Y N 25 
A1EQV C13 C11 SING N N 26 
A1EQV C16 C24 DOUB Y N 27 
A1EQV C16 C14 SING N N 28 
A1EQV O01 C15 DOUB N N 29 
A1EQV C18 C27 DOUB Y N 30 
A1EQV C15 N05 SING N N 31 
A1EQV C32 C31 DOUB Y N 32 
A1EQV N05 C12 SING N N 33 
A1EQV C27 C31 SING Y N 34 
A1EQV C14 C12 SING N N 35 
A1EQV C12 N07 SING N N 36 
A1EQV N07 C35 SING N N 37 
A1EQV O03 C35 DOUB N N 38 
A1EQV C10 H1  SING N N 39 
A1EQV C22 H2  SING N N 40 
A1EQV C24 H3  SING N N 41 
A1EQV C26 H4  SING N N 42 
A1EQV C26 H5  SING N N 43 
A1EQV C26 H6  SING N N 44 
A1EQV C28 H7  SING N N 45 
A1EQV C11 H8  SING N N 46 
A1EQV C11 H9  SING N N 47 
A1EQV C12 H10 SING N N 48 
A1EQV C14 H11 SING N N 49 
A1EQV C14 H12 SING N N 50 
A1EQV C25 H13 SING N N 51 
A1EQV C25 H14 SING N N 52 
A1EQV C25 H15 SING N N 53 
A1EQV C27 H16 SING N N 54 
A1EQV C29 H17 SING N N 55 
A1EQV C30 H18 SING N N 56 
A1EQV C31 H19 SING N N 57 
A1EQV C32 H20 SING N N 58 
A1EQV C33 H21 SING N N 59 
A1EQV C34 H22 SING N N 60 
A1EQV C35 H23 SING N N 61 
A1EQV N04 H24 SING N N 62 
A1EQV N05 H25 SING N N 63 
A1EQV N06 H26 SING N N 64 
A1EQV N07 H27 SING N N 65 
A1EQV N08 H28 SING N N 66 
A1EQV N09 H29 SING N N 67 
A1EQV N09 H30 SING N N 68 
# 
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 
A1EQV InChI            InChI                1.06  "InChI=1S/C26H30N6O3/c1-26(2,27)25(35)31-22(11-16-13-28-20-9-5-3-7-18(16)20)24(34)32-23(30-15-33)12-17-14-29-21-10-6-4-8-19(17)21/h3-10,13-15,22-23,28-29H,11-12,27H2,1-2H3,(H,30,33)(H,31,35)(H,32,34)/t22-,23-/m1/s1" 
A1EQV InChIKey         InChI                1.06  UJVDJAPJQWZRFR-DHIUTWEWSA-N                                                                                                                                                                                             
A1EQV SMILES_CANONICAL CACTVS               3.385 "CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc3c[nH]c4ccccc34)NC=O"                                                                                                                                              
A1EQV SMILES           CACTVS               3.385 "CC(C)(N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)NC=O"                                                                                                                                                
A1EQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)NC=O)N"                                                                                                                                              
A1EQV SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4)NC=O)N"                                                                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1EQV 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-azanyl-~{N}-[(2~{R})-1-[[(1~{R})-1-formamido-2-(1~{H}-indol-3-yl)ethyl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EQV "Create component" 2025-05-25 PDBC 
A1EQV "Initial release"  2025-07-02 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EQV 
_pdbx_chem_comp_synonyms.name         "2-azanyl-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
