data_A1AH7
# 
_chem_comp.id                                    A1AH7 
_chem_comp.name                                  "methyl 1-{3-[(2-aminoethyl)amino]-3-oxopropyl}-4-(N-phenylpropanamido)piperidine-4-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H32 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-12 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        404.503 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AH7 
_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        9AXP 
_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.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 
A1AH7 C18 C1  C 0 1 N N N N N N 1.404  -59.186 5.110  2.643  0.999  -0.637 C18 A1AH7 1  
A1AH7 C19 C2  C 0 1 N N N N N N 1.930  -57.717 5.056  3.551  -0.212 -0.412 C19 A1AH7 2  
A1AH7 C20 C3  C 0 1 N N N N N N 1.210  -56.881 3.977  4.984  0.244  -0.321 C20 A1AH7 3  
A1AH7 C22 C4  C 0 1 N N N N N N 1.806  -63.315 7.590  -1.645 1.601  0.962  C22 A1AH7 4  
A1AH7 C17 C5  C 0 1 N N N N N N 0.673  -61.114 8.228  -0.617 -0.582 0.386  C17 A1AH7 5  
A1AH7 C16 C6  C 0 1 N N N N N N 0.454  -60.540 6.811  0.788  0.001  0.554  C16 A1AH7 6  
A1AH7 C14 C7  C 0 1 N N N N N N 2.857  -60.537 6.385  0.374  1.647  -1.175 C14 A1AH7 7  
A1AH7 C13 C8  C 0 1 N N N N N N 3.127  -61.114 7.785  -1.043 1.113  -1.395 C13 A1AH7 8  
A1AH7 C12 C9  C 0 1 N N N N N N 1.986  -61.941 8.403  -1.569 0.520  -0.085 C12 A1AH7 9  
A1AH7 C11 C10 C 0 1 Y N N N N N 2.202  -60.082 11.415 -3.282 -2.318 -1.027 C11 A1AH7 10 
A1AH7 C10 C11 C 0 1 Y N N N N N 1.598  -59.236 12.366 -3.526 -3.644 -0.728 C10 A1AH7 11 
A1AH7 C01 C12 C 0 1 N N N N N N 2.726  -64.528 12.580 -6.133 1.188  -1.749 C01 A1AH7 12 
A1AH7 C02 C13 C 0 1 N N N N N N 3.541  -63.439 11.863 -5.232 0.123  -1.121 C02 A1AH7 13 
A1AH7 C03 C14 C 0 1 N N N N N N 3.199  -63.172 10.369 -3.892 0.729  -0.792 C03 A1AH7 14 
A1AH7 C06 C15 C 0 1 Y N N N N N 1.568  -61.251 10.922 -3.151 -1.389 -0.003 C06 A1AH7 15 
A1AH7 C07 C16 C 0 1 Y N N N N N 0.278  -61.519 11.457 -3.266 -1.798 1.319  C07 A1AH7 16 
A1AH7 C08 C17 C 0 1 Y N N N N N -0.332 -60.672 12.410 -3.510 -3.125 1.612  C08 A1AH7 17 
A1AH7 C09 C18 C 0 1 Y N N N N N 0.325  -59.523 12.872 -3.645 -4.047 0.590  C09 A1AH7 18 
A1AH7 C25 C19 C 0 1 N N N N N N 1.641  -63.599 5.181  -2.439 2.513  3.016  C25 A1AH7 19 
A1AH7 C27 C20 C 0 1 N N N N N N -0.696 -55.291 3.229  7.360  -0.214 -0.035 C27 A1AH7 20 
A1AH7 C28 C21 C 0 1 N N N N N N -1.279 -56.089 1.985  8.267  -1.425 0.190  C28 A1AH7 21 
A1AH7 N05 N1  N 0 1 N N N N N N 2.255  -62.137 9.901  -2.903 -0.045 -0.303 N05 A1AH7 22 
A1AH7 N15 N2  N 0 1 N N N N N N 1.633  -59.713 6.469  1.246  0.555  -0.726 N15 A1AH7 23 
A1AH7 N26 N3  N 0 1 N N N N N N 0.031  -56.118 4.236  5.967  -0.657 -0.124 N26 A1AH7 24 
A1AH7 N29 N4  N 0 1 N N N N N N -2.418 -55.398 1.334  9.665  -0.980 0.278  N29 A1AH7 25 
A1AH7 O04 O1  O 0 1 N N N N N N 3.765  -63.882 9.554  -3.703 1.915  -0.967 O04 A1AH7 26 
A1AH7 O21 O2  O 0 1 N N N N N N 1.691  -56.876 2.848  5.253  1.422  -0.426 O21 A1AH7 27 
A1AH7 O23 O3  O 0 1 N N N N N N 1.122  -64.236 8.000  -1.015 2.622  0.823  O23 A1AH7 28 
A1AH7 O24 O4  O 0 1 N N N N N N 2.451  -63.526 6.360  -2.414 1.430  2.049  O24 A1AH7 29 
A1AH7 H1  H1  H 0 1 N N N N N N 0.328  -59.204 4.881  2.751  1.694  0.196  H1  A1AH7 30 
A1AH7 H2  H2  H 0 1 N N N N N N 1.945  -59.802 4.377  2.926  1.497  -1.565 H2  A1AH7 31 
A1AH7 H3  H3  H 0 1 N N N N N N 3.007  -57.734 4.831  3.268  -0.710 0.515  H3  A1AH7 32 
A1AH7 H4  H4  H 0 1 N N N N N N 1.767  -57.246 6.037  3.443  -0.907 -1.245 H4  A1AH7 33 
A1AH7 H5  H5  H 0 1 N N N N N N 0.701  -60.274 8.937  -0.592 -1.383 -0.354 H5  A1AH7 34 
A1AH7 H6  H6  H 0 1 N N N N N N -0.178 -61.768 8.468  -0.964 -0.980 1.340  H6  A1AH7 35 
A1AH7 H7  H7  H 0 1 N N N N N N -0.455 -59.920 6.795  0.765  0.792  1.304  H7  A1AH7 36 
A1AH7 H8  H8  H 0 1 N N N N N N 0.351  -61.361 6.087  1.471  -0.785 0.876  H8  A1AH7 37 
A1AH7 H9  H9  H 0 1 N N N N N N 2.710  -61.355 5.664  0.757  2.057  -2.110 H9  A1AH7 38 
A1AH7 H10 H10 H 0 1 N N N N N N 3.706  -59.915 6.065  0.353  2.430  -0.417 H10 A1AH7 39 
A1AH7 H11 H11 H 0 1 N N N N N N 4.014  -61.761 7.717  -1.694 1.927  -1.714 H11 A1AH7 40 
A1AH7 H12 H12 H 0 1 N N N N N N 3.338  -60.273 8.461  -1.025 0.339  -2.163 H12 A1AH7 41 
A1AH7 H13 H13 H 0 1 N N N N N N 3.186  -59.831 11.047 -3.190 -2.004 -2.057 H13 A1AH7 42 
A1AH7 H14 H14 H 0 1 N N N N N N 2.123  -58.356 12.708 -3.625 -4.367 -1.524 H14 A1AH7 43 
A1AH7 H15 H15 H 0 1 N N N N N N 3.066  -64.615 13.622 -5.670 1.563  -2.662 H15 A1AH7 44 
A1AH7 H16 H16 H 0 1 N N N N N N 1.660  -64.258 12.564 -7.102 0.749  -1.987 H16 A1AH7 45 
A1AH7 H17 H17 H 0 1 N N N N N N 2.869  -65.490 12.067 -6.269 2.010  -1.046 H17 A1AH7 46 
A1AH7 H18 H18 H 0 1 N N N N N N 4.601  -63.729 11.914 -5.694 -0.252 -0.208 H18 A1AH7 47 
A1AH7 H19 H19 H 0 1 N N N N N N 3.392  -62.497 12.411 -5.096 -0.699 -1.824 H19 A1AH7 48 
A1AH7 H20 H20 H 0 1 N N N N N N -0.253 -62.399 11.124 -3.164 -1.078 2.118  H20 A1AH7 49 
A1AH7 H21 H21 H 0 1 N N N N N N -1.315 -60.913 12.786 -3.598 -3.444 2.640  H21 A1AH7 50 
A1AH7 H22 H22 H 0 1 N N N N N N -0.140 -58.875 13.601 -3.836 -5.084 0.821  H22 A1AH7 51 
A1AH7 H23 H23 H 0 1 N N N N N N 2.283  -63.766 4.304  -1.431 2.686  3.394  H23 A1AH7 52 
A1AH7 H24 H24 H 0 1 N N N N N N 0.928  -64.431 5.277  -2.808 3.419  2.537  H24 A1AH7 53 
A1AH7 H25 H25 H 0 1 N N N N N N 1.089  -62.656 5.057  -3.096 2.246  3.843  H25 A1AH7 54 
A1AH7 H26 H26 H 0 1 N N N N N N 0.001  -54.530 2.848  7.468  0.481  0.798  H26 A1AH7 55 
A1AH7 H27 H27 H 0 1 N N N N N N -1.536 -54.796 3.739  7.642  0.285  -0.963 H27 A1AH7 56 
A1AH7 H28 H28 H 0 1 N N N N N N -1.619 -57.076 2.330  7.985  -1.923 1.117  H28 A1AH7 57 
A1AH7 H29 H29 H 0 1 N N N N N N -0.477 -56.217 1.243  8.159  -2.120 -0.643 H29 A1AH7 58 
A1AH7 H31 H31 H 0 1 N N N N N N -0.336 -56.140 5.166  5.751  -1.599 -0.040 H31 A1AH7 59 
A1AH7 H32 H32 H 0 1 N N N N N N -2.742 -55.944 0.561  10.284 -1.763 0.427  H32 A1AH7 60 
A1AH7 H33 H33 H 0 1 N N N N N N -3.160 -55.283 1.995  9.931  -0.459 -0.543 H33 A1AH7 61 
# 
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 
A1AH7 N29 C28 SING N N 1  
A1AH7 C28 C27 SING N N 2  
A1AH7 O21 C20 DOUB N N 3  
A1AH7 C27 N26 SING N N 4  
A1AH7 C20 N26 SING N N 5  
A1AH7 C20 C19 SING N N 6  
A1AH7 C19 C18 SING N N 7  
A1AH7 C18 N15 SING N N 8  
A1AH7 C25 O24 SING N N 9  
A1AH7 O24 C22 SING N N 10 
A1AH7 C14 N15 SING N N 11 
A1AH7 C14 C13 SING N N 12 
A1AH7 N15 C16 SING N N 13 
A1AH7 C16 C17 SING N N 14 
A1AH7 C22 O23 DOUB N N 15 
A1AH7 C22 C12 SING N N 16 
A1AH7 C13 C12 SING N N 17 
A1AH7 C17 C12 SING N N 18 
A1AH7 C12 N05 SING N N 19 
A1AH7 O04 C03 DOUB N N 20 
A1AH7 N05 C03 SING N N 21 
A1AH7 N05 C06 SING N N 22 
A1AH7 C03 C02 SING N N 23 
A1AH7 C06 C11 DOUB Y N 24 
A1AH7 C06 C07 SING Y N 25 
A1AH7 C11 C10 SING Y N 26 
A1AH7 C07 C08 DOUB Y N 27 
A1AH7 C02 C01 SING N N 28 
A1AH7 C10 C09 DOUB Y N 29 
A1AH7 C08 C09 SING Y N 30 
A1AH7 C18 H1  SING N N 31 
A1AH7 C18 H2  SING N N 32 
A1AH7 C19 H3  SING N N 33 
A1AH7 C19 H4  SING N N 34 
A1AH7 C17 H5  SING N N 35 
A1AH7 C17 H6  SING N N 36 
A1AH7 C16 H7  SING N N 37 
A1AH7 C16 H8  SING N N 38 
A1AH7 C14 H9  SING N N 39 
A1AH7 C14 H10 SING N N 40 
A1AH7 C13 H11 SING N N 41 
A1AH7 C13 H12 SING N N 42 
A1AH7 C11 H13 SING N N 43 
A1AH7 C10 H14 SING N N 44 
A1AH7 C01 H15 SING N N 45 
A1AH7 C01 H16 SING N N 46 
A1AH7 C01 H17 SING N N 47 
A1AH7 C02 H18 SING N N 48 
A1AH7 C02 H19 SING N N 49 
A1AH7 C07 H20 SING N N 50 
A1AH7 C08 H21 SING N N 51 
A1AH7 C09 H22 SING N N 52 
A1AH7 C25 H23 SING N N 53 
A1AH7 C25 H24 SING N N 54 
A1AH7 C25 H25 SING N N 55 
A1AH7 C27 H26 SING N N 56 
A1AH7 C27 H27 SING N N 57 
A1AH7 C28 H28 SING N N 58 
A1AH7 C28 H29 SING N N 59 
A1AH7 N26 H31 SING N N 60 
A1AH7 N29 H32 SING N N 61 
A1AH7 N29 H33 SING N N 62 
# 
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 
A1AH7 SMILES           ACDLabs              12.01 "O=C(OC)C1(CCN(CCC(=O)NCCN)CC1)N(c1ccccc1)C(=O)CC"                                                                                           
A1AH7 InChI            InChI                1.06  "InChI=1S/C21H32N4O4/c1-3-19(27)25(17-7-5-4-6-8-17)21(20(28)29-2)10-15-24(16-11-21)14-9-18(26)23-13-12-22/h4-8H,3,9-16,22H2,1-2H3,(H,23,26)" 
A1AH7 InChIKey         InChI                1.06  XXIJBKRNWYCXNY-UHFFFAOYSA-N                                                                                                                  
A1AH7 SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)NCCN)CC2)C(=O)OC"                                                                                           
A1AH7 SMILES           CACTVS               3.385 "CCC(=O)N(c1ccccc1)C2(CCN(CCC(=O)NCCN)CC2)C(=O)OC"                                                                                           
A1AH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCC(=O)NCCN)C(=O)OC"                                                                                           
A1AH7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCC(=O)NCCN)C(=O)OC"                                                                                           
# 
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 
A1AH7 "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 1-{3-[(2-aminoethyl)amino]-3-oxopropyl}-4-(N-phenylpropanamido)piperidine-4-carboxylate"              
A1AH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "methyl 1-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AH7 "Create component" 2024-03-12 RCSB 
A1AH7 "Initial release"  2024-10-02 RCSB 
# 
