data_A1BMH
# 
_chem_comp.id                                    A1BMH 
_chem_comp.name                                  "N-{(3S)-3-[(3S)-3-aminooctanamido]octanoyl}glycine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H35 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Dioctatin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-20 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        357.488 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BMH 
_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        9MK5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BMH C02 C1  C 0 1 N N S N N N 22.162 59.205 43.226 2.739  -0.822 0.135  C02 A1BMH 1  
A1BMH C03 C2  C 0 1 N N N N N N 23.611 59.551 43.662 1.470  -0.687 -0.709 C03 A1BMH 2  
A1BMH C04 C3  C 0 1 N N N N N N 24.867 59.034 42.906 0.524  0.279  -0.043 C04 A1BMH 3  
A1BMH C06 C4  C 0 1 N N S N N N 27.453 58.800 42.940 -1.586 1.495  0.037  C06 A1BMH 4  
A1BMH C07 C5  C 0 1 N N N N N N 28.572 59.066 43.962 -3.020 1.187  -0.399 C07 A1BMH 5  
A1BMH C08 C6  C 0 1 N N N N N N 30.084 58.973 43.594 -3.418 -0.175 0.109  C08 A1BMH 6  
A1BMH C10 C7  C 0 1 N N N N N N 32.349 57.845 43.867 -5.034 -1.984 0.338  C10 A1BMH 7  
A1BMH C11 C8  C 0 1 N N N N N N 33.130 57.318 45.078 -6.446 -2.288 -0.091 C11 A1BMH 8  
A1BMH C15 C9  C 0 1 N N N N N N 27.757 59.535 41.611 -1.225 2.925  -0.370 C15 A1BMH 9  
A1BMH C16 C10 C 0 1 N N N N N N 27.273 58.802 40.335 0.161  3.276  0.174  C16 A1BMH 10 
A1BMH C17 C11 C 0 1 N N N N N N 28.363 58.038 39.521 0.522  4.706  -0.234 C17 A1BMH 11 
A1BMH C18 C12 C 0 1 N N N N N N 27.735 57.043 38.505 1.908  5.056  0.310  C18 A1BMH 12 
A1BMH C19 C13 C 0 1 N N N N N N 28.767 56.087 37.886 2.269  6.486  -0.097 C19 A1BMH 13 
A1BMH C21 C14 C 0 1 N N N N N N 21.927 58.369 41.929 3.750  -1.704 -0.601 C21 A1BMH 14 
A1BMH C22 C15 C 0 1 N N N N N N 20.497 58.665 41.378 5.063  -1.737 0.182  C22 A1BMH 15 
A1BMH C23 C16 C 0 1 N N N N N N 19.732 57.425 40.894 6.074  -2.619 -0.554 C23 A1BMH 16 
A1BMH C24 C17 C 0 1 N N N N N N 19.154 56.613 42.062 7.387  -2.653 0.230  C24 A1BMH 17 
A1BMH C25 C18 C 0 1 N N N N N N 17.614 56.452 41.975 8.398  -3.535 -0.506 C25 A1BMH 18 
A1BMH N01 N1  N 0 1 N N N N N N 21.470 60.440 43.035 2.405  -1.434 1.427  N01 A1BMH 19 
A1BMH N05 N2  N 0 1 N N N N N N 26.191 59.240 43.545 -0.666 0.556  -0.611 N05 A1BMH 20 
A1BMH N09 N3  N 0 1 N N N N N N 30.928 57.918 44.197 -4.647 -0.660 -0.156 N09 A1BMH 21 
A1BMH O12 O1  O 0 1 N N N N N N 33.909 56.340 44.932 -7.066 -1.481 -0.743 O12 A1BMH 22 
A1BMH O13 O2  O 0 1 N N N N N N 32.983 57.846 46.216 -7.015 -3.454 0.250  O13 A1BMH 23 
A1BMH O14 O3  O 0 1 N N N N N N 30.583 59.762 42.852 -2.632 -0.835 0.756  O14 A1BMH 24 
A1BMH O20 O4  O 0 1 N N N N N N 24.779 58.498 41.848 0.835  0.808  1.003  O20 A1BMH 25 
A1BMH H1  H1  H 0 1 N N N N N N 21.692 58.658 44.056 3.172  0.165  0.301  H1  A1BMH 26 
A1BMH H2  H2  H 0 1 N N N N N N 23.710 59.192 44.697 1.731  -0.315 -1.700 H2  A1BMH 27 
A1BMH H3  H3  H 0 1 N N N N N N 23.678 60.649 43.647 0.990  -1.661 -0.801 H3  A1BMH 28 
A1BMH H4  H4  H 0 1 N N N N N N 27.409 57.719 42.740 -1.505 1.394  1.119  H4  A1BMH 29 
A1BMH H5  H5  H 0 1 N N N N N N 28.410 60.089 44.332 -3.694 1.939  0.011  H5  A1BMH 30 
A1BMH H6  H6  H 0 1 N N N N N N 28.413 58.350 44.782 -3.080 1.201  -1.487 H6  A1BMH 31 
A1BMH H7  H7  H 0 1 N N N N N N 32.493 57.165 43.014 -4.974 -1.998 1.426  H7  A1BMH 32 
A1BMH H8  H8  H 0 1 N N N N N N 32.716 58.848 43.603 -4.360 -2.736 -0.072 H8  A1BMH 33 
A1BMH H9  H9  H 0 1 N N N N N N 28.846 59.669 41.536 -1.219 3.002  -1.458 H9  A1BMH 34 
A1BMH H10 H10 H 0 1 N N N N N N 27.268 60.520 41.646 -1.962 3.616  0.039  H10 A1BMH 35 
A1BMH H11 H11 H 0 1 N N N N N N 26.821 59.552 39.669 0.155  3.198  1.261  H11 A1BMH 36 
A1BMH H12 H12 H 0 1 N N N N N N 26.508 58.072 40.638 0.898  2.584  -0.236 H12 A1BMH 37 
A1BMH H13 H13 H 0 1 N N N N N N 29.001 57.477 40.220 0.528  4.783  -1.321 H13 A1BMH 38 
A1BMH H14 H14 H 0 1 N N N N N N 28.974 58.769 38.972 -0.214 5.397  0.176  H14 A1BMH 39 
A1BMH H15 H15 H 0 1 N N N N N N 27.262 57.619 37.696 1.902  4.979  1.398  H15 A1BMH 40 
A1BMH H16 H16 H 0 1 N N N N N N 26.972 56.446 39.025 2.645  4.365  -0.099 H16 A1BMH 41 
A1BMH H17 H17 H 0 1 N N N N N N 28.264 55.411 37.179 2.276  6.564  -1.184 H17 A1BMH 42 
A1BMH H18 H18 H 0 1 N N N N N N 29.533 56.670 37.354 1.533  7.177  0.313  H18 A1BMH 43 
A1BMH H19 H19 H 0 1 N N N N N N 29.243 55.496 38.682 3.257  6.736  0.291  H19 A1BMH 44 
A1BMH H20 H20 H 0 1 N N N N N N 22.017 57.297 42.161 3.353  -2.715 -0.689 H20 A1BMH 45 
A1BMH H21 H21 H 0 1 N N N N N N 22.677 58.645 41.173 3.931  -1.296 -1.596 H21 A1BMH 46 
A1BMH H22 H22 H 0 1 N N N N N N 20.592 59.362 40.532 5.460  -0.726 0.270  H22 A1BMH 47 
A1BMH H23 H23 H 0 1 N N N N N N 19.911 59.139 42.179 4.883  -2.145 1.177  H23 A1BMH 48 
A1BMH H24 H24 H 0 1 N N N N N N 18.906 57.749 40.244 5.677  -3.631 -0.642 H24 A1BMH 49 
A1BMH H25 H25 H 0 1 N N N N N N 20.420 56.784 40.322 6.255  -2.212 -1.548 H25 A1BMH 50 
A1BMH H26 H26 H 0 1 N N N N N N 19.613 55.613 42.057 7.784  -1.642 0.318  H26 A1BMH 51 
A1BMH H27 H27 H 0 1 N N N N N N 19.402 57.125 43.003 7.207  -3.060 1.225  H27 A1BMH 52 
A1BMH H28 H28 H 0 1 N N N N N N 17.257 55.865 42.834 8.001  -4.547 -0.594 H28 A1BMH 53 
A1BMH H29 H29 H 0 1 N N N N N N 17.140 57.445 41.988 8.579  -3.128 -1.501 H29 A1BMH 54 
A1BMH H30 H30 H 0 1 N N N N N N 17.352 55.933 41.041 9.334  -3.559 0.053  H30 A1BMH 55 
A1BMH H31 H31 H 0 1 N N N N N N 21.589 61.018 43.843 2.002  -2.351 1.300  H31 A1BMH 56 
A1BMH H32 H32 H 0 1 N N N N N N 21.840 60.909 42.233 3.214  -1.475 2.028  H32 A1BMH 57 
A1BMH H34 H34 H 0 1 N N N N N N 26.224 59.701 44.432 -0.915 0.133  -1.448 H34 A1BMH 58 
A1BMH H35 H35 H 0 1 N N N N N N 30.526 57.256 44.830 -5.275 -0.133 -0.673 H35 A1BMH 59 
A1BMH H36 H36 H 0 1 N N N N N N 33.526 57.391 46.849 -7.923 -3.604 -0.048 H36 A1BMH 60 
# 
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 
A1BMH C19 C18 SING N N 1  
A1BMH C18 C17 SING N N 2  
A1BMH C17 C16 SING N N 3  
A1BMH C16 C15 SING N N 4  
A1BMH C23 C22 SING N N 5  
A1BMH C23 C24 SING N N 6  
A1BMH C22 C21 SING N N 7  
A1BMH C15 C06 SING N N 8  
A1BMH O20 C04 DOUB N N 9  
A1BMH C21 C02 SING N N 10 
A1BMH C25 C24 SING N N 11 
A1BMH O14 C08 DOUB N N 12 
A1BMH C04 N05 SING N N 13 
A1BMH C04 C03 SING N N 14 
A1BMH C06 N05 SING N N 15 
A1BMH C06 C07 SING N N 16 
A1BMH N01 C02 SING N N 17 
A1BMH C02 C03 SING N N 18 
A1BMH C08 C07 SING N N 19 
A1BMH C08 N09 SING N N 20 
A1BMH C10 N09 SING N N 21 
A1BMH C10 C11 SING N N 22 
A1BMH O12 C11 DOUB N N 23 
A1BMH C11 O13 SING N N 24 
A1BMH C02 H1  SING N N 25 
A1BMH C03 H2  SING N N 26 
A1BMH C03 H3  SING N N 27 
A1BMH C06 H4  SING N N 28 
A1BMH C07 H5  SING N N 29 
A1BMH C07 H6  SING N N 30 
A1BMH C10 H7  SING N N 31 
A1BMH C10 H8  SING N N 32 
A1BMH C15 H9  SING N N 33 
A1BMH C15 H10 SING N N 34 
A1BMH C16 H11 SING N N 35 
A1BMH C16 H12 SING N N 36 
A1BMH C17 H13 SING N N 37 
A1BMH C17 H14 SING N N 38 
A1BMH C18 H15 SING N N 39 
A1BMH C18 H16 SING N N 40 
A1BMH C19 H17 SING N N 41 
A1BMH C19 H18 SING N N 42 
A1BMH C19 H19 SING N N 43 
A1BMH C21 H20 SING N N 44 
A1BMH C21 H21 SING N N 45 
A1BMH C22 H22 SING N N 46 
A1BMH C22 H23 SING N N 47 
A1BMH C23 H24 SING N N 48 
A1BMH C23 H25 SING N N 49 
A1BMH C24 H26 SING N N 50 
A1BMH C24 H27 SING N N 51 
A1BMH C25 H28 SING N N 52 
A1BMH C25 H29 SING N N 53 
A1BMH C25 H30 SING N N 54 
A1BMH N01 H31 SING N N 55 
A1BMH N01 H32 SING N N 56 
A1BMH N05 H34 SING N N 57 
A1BMH N09 H35 SING N N 58 
A1BMH O13 H36 SING N N 59 
# 
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 
A1BMH SMILES           ACDLabs              14.52   "O=C(CC(CCCCC)NC(=O)CC(N)CCCCC)NCC(=O)O"                                                                                                                    
A1BMH InChI            InChI                1.06    "InChI=1S/C18H35N3O4/c1-3-5-7-9-14(19)11-17(23)21-15(10-8-6-4-2)12-16(22)20-13-18(24)25/h14-15H,3-13,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t14-,15-/m0/s1" 
A1BMH InChIKey         InChI                1.06    XLQURZDVPKKPRC-GJZGRUSLSA-N                                                                                                                                 
A1BMH SMILES_CANONICAL CACTVS               3.385   "CCCCC[C@H](N)CC(=O)N[C@@H](CCCCC)CC(=O)NCC(O)=O"                                                                                                           
A1BMH SMILES           CACTVS               3.385   "CCCCC[CH](N)CC(=O)N[CH](CCCCC)CC(=O)NCC(O)=O"                                                                                                              
A1BMH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCCCC[C@@H](CC(=O)N[C@@H](CCCCC)CC(=O)NCC(=O)O)N"                                                                                                          
A1BMH SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCCCCC(CC(=O)NC(CCCCC)CC(=O)NCC(=O)O)N"                                                                                                                    
# 
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 
A1BMH "SYSTEMATIC NAME" ACDLabs              14.52   "N-{(3S)-3-[(3S)-3-aminooctanamido]octanoyl}glycine"                          
A1BMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[[(3~{S})-3-[[(3~{S})-3-azanyloctanoyl]amino]octanoyl]amino]ethanoic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BMH 
_pdbx_chem_comp_synonyms.name         Dioctatin 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BMH "Create component" 2024-12-20 RCSB 
A1BMH "Initial release"  2025-09-03 RCSB 
# 
