data_A1AXI
# 
_chem_comp.id                                    A1AXI 
_chem_comp.name                                  "(3S)-4-({(1S)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H33 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-11 
_chem_comp.pdbx_modified_date                    2025-03-21 
_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                        371.472 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AXI 
_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        9CKY 
_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 
A1AXI N1  N1  N 0 1 N N N N N N 0.746   60.297 19.752 3.082   -0.241 0.325  N1  A1AXI 1  
A1AXI N3  N2  N 0 1 N N N N N N -11.756 63.475 23.242 -11.559 1.317  -0.192 N3  A1AXI 2  
A1AXI C4  C1  C 0 1 N N N N N N 0.389   60.411 18.461 4.168   -0.366 -0.464 C4  A1AXI 3  
A1AXI C5  C2  C 0 1 N N S N N N 0.158   59.193 20.508 1.876   -1.022 0.039  C5  A1AXI 4  
A1AXI C6  C3  C 0 1 N N N N N N 1.031   58.319 21.405 2.003   -2.408 0.673  C6  A1AXI 5  
A1AXI C7  C4  C 0 1 N N N N N N 1.883   57.253 20.705 1.029   -3.445 0.090  C7  A1AXI 6  
A1AXI C8  C5  C 0 1 N N N N N N 2.996   58.298 20.661 2.183   -4.458 0.167  C8  A1AXI 7  
A1AXI C10 C6  C 0 1 N N N N N N -1.113  59.601 21.253 0.673   -0.317 0.611  C10 A1AXI 8  
A1AXI C13 C7  C 0 1 N N N N N N -5.570  60.360 21.835 -4.187  0.468  0.416  C13 A1AXI 9  
A1AXI C15 C8  C 0 1 N N N N N N -7.835  61.564 21.841 -6.660  0.762  0.220  C15 A1AXI 10 
A1AXI C17 C9  C 0 1 N N N N N N -10.232 62.460 21.521 -9.134  1.055  0.024  C17 A1AXI 11 
A1AXI C1  C10 C 0 1 N N N N N N 2.805   62.494 16.257 6.310   2.737  0.059  C1  A1AXI 12 
A1AXI C11 C11 C 0 1 N N N N N N -3.450  58.992 21.730 -1.713  0.175  0.612  C11 A1AXI 13 
A1AXI C12 C12 C 0 1 N N N N N N -4.249  60.125 21.108 -2.980  -0.328 -0.084 C12 A1AXI 14 
A1AXI C14 C13 C 0 1 N N N N N N -6.456  61.429 21.208 -5.453  -0.035 -0.280 C14 A1AXI 15 
A1AXI C16 C14 C 0 1 N N N N N N -8.802  62.384 20.997 -7.927  0.259  -0.476 C16 A1AXI 16 
A1AXI C18 C15 C 0 1 N N N N N N -10.372 63.283 22.783 -10.400 0.552  -0.672 C18 A1AXI 17 
A1AXI C2  C16 C 0 1 N N N N N N 2.365   61.513 17.319 5.107   1.926  -0.353 C2  A1AXI 18 
A1AXI C3  C17 C 0 1 N N S N N N 0.884   61.629 17.674 5.408   0.438  -0.170 C3  A1AXI 19 
A1AXI C9  C18 C 0 1 N N N N N N 2.352   58.905 21.910 3.139   -3.257 0.076  C9  A1AXI 20 
A1AXI N2  N3  N 0 1 N N N N N N -2.160  58.787 21.088 -0.558  -0.588 0.133  N2  A1AXI 21 
A1AXI O1  O1  O 0 1 N N N N N N 3.782   63.244 16.474 6.275   4.076  -0.017 O1  A1AXI 22 
A1AXI O2  O2  O 0 1 N N N N N N 2.156   62.523 15.191 7.305   2.180  0.458  O2  A1AXI 23 
A1AXI O3  O3  O 0 1 N N N N N N 0.659   62.846 18.367 6.451   0.049  -1.066 O3  A1AXI 24 
A1AXI O4  O4  O 0 1 N N N N N N -0.326  59.588 17.904 4.147   -1.124 -1.410 O4  A1AXI 25 
A1AXI O5  O5  O 0 1 N N N N N N -1.136  60.595 21.986 0.813   0.495  1.501  O5  A1AXI 26 
A1AXI H1  H1  H 0 1 N N N N N N 1.385   60.939 20.176 3.100   0.362  1.084  H1  A1AXI 27 
A1AXI H2  H2  H 0 1 N N N N N N -11.758 64.026 24.076 -12.408 1.003  -0.637 H2  A1AXI 28 
A1AXI H3  H3  H 0 1 N N N N N N -12.281 63.944 22.532 -11.636 1.264  0.812  H3  A1AXI 29 
A1AXI H5  H5  H 0 1 N N N N N N -0.204  58.497 19.737 1.757   -1.125 -1.040 H5  A1AXI 30 
A1AXI H6  H6  H 0 1 N N N N N N 0.447   57.884 22.229 2.008   -2.377 1.763  H6  A1AXI 31 
A1AXI H7  H7  H 0 1 N N N N N N 1.508   56.936 19.721 0.195   -3.681 0.751  H7  A1AXI 32 
A1AXI H8  H8  H 0 1 N N N N N N 2.106   56.366 21.316 0.711   -3.220 -0.929 H8  A1AXI 33 
A1AXI H9  H9  H 0 1 N N N N N N 4.010   57.899 20.811 2.236   -4.988 1.118  H9  A1AXI 34 
A1AXI H10 H10 H 0 1 N N N N N N 2.985   58.948 19.773 2.237   -5.125 -0.694 H10 A1AXI 35 
A1AXI H11 H11 H 0 1 N N N N N N -6.129  59.413 21.845 -4.288  0.338  1.493  H11 A1AXI 36 
A1AXI H12 H12 H 0 1 N N N N N N -5.344  60.664 22.868 -4.044  1.525  0.190  H12 A1AXI 37 
A1AXI H13 H13 H 0 1 N N N N N N -7.724  62.052 22.820 -6.761  0.631  1.297  H13 A1AXI 38 
A1AXI H14 H14 H 0 1 N N N N N N -8.257  60.558 21.979 -6.517  1.819  -0.006 H14 A1AXI 39 
A1AXI H15 H15 H 0 1 N N N N N N -10.865 62.909 20.741 -9.235  0.925  1.101  H15 A1AXI 40 
A1AXI H16 H16 H 0 1 N N N N N N -10.580 61.438 21.732 -8.990  2.112  -0.202 H16 A1AXI 41 
A1AXI H17 H17 H 0 1 N N N N N N -4.035  58.064 21.647 -1.570  1.232  0.386  H17 A1AXI 42 
A1AXI H18 H18 H 0 1 N N N N N N -3.280  59.224 22.792 -1.814  0.044  1.689  H18 A1AXI 43 
A1AXI H19 H19 H 0 1 N N N N N N -3.651  61.047 21.152 -3.123  -1.385 0.142  H19 A1AXI 44 
A1AXI H20 H20 H 0 1 N N N N N N -4.461  59.875 20.058 -2.879  -0.197 -1.161 H20 A1AXI 45 
A1AXI H21 H21 H 0 1 N N N N N N -5.941  62.397 21.298 -5.352  0.096  -1.357 H21 A1AXI 46 
A1AXI H22 H22 H 0 1 N N N N N N -6.590  61.183 20.144 -5.597  -1.091 -0.054 H22 A1AXI 47 
A1AXI H23 H23 H 0 1 N N N N N N -8.833  61.940 19.991 -7.826  0.390  -1.554 H23 A1AXI 48 
A1AXI H24 H24 H 0 1 N N N N N N -8.410  63.410 20.933 -8.070  -0.798 -0.250 H24 A1AXI 49 
A1AXI H25 H25 H 0 1 N N N N N N -9.812  62.779 23.585 -10.543 -0.504 -0.446 H25 A1AXI 50 
A1AXI H26 H26 H 0 1 N N N N N N -9.933  64.274 22.596 -10.299 0.683  -1.750 H26 A1AXI 51 
A1AXI H27 H27 H 0 1 N N N N N N 2.557   60.494 16.953 4.254   2.203  0.266  H27 A1AXI 52 
A1AXI H28 H28 H 0 1 N N N N N N 2.957   61.694 18.228 4.877   2.125  -1.400 H28 A1AXI 53 
A1AXI H29 H29 H 0 1 N N N N N N 0.323   61.655 16.728 5.725   0.255  0.857  H29 A1AXI 54 
A1AXI H30 H30 H 0 1 N N N N N N 2.708   58.487 22.863 3.399   -2.981 -0.946 H30 A1AXI 55 
A1AXI H31 H31 H 0 1 N N N N N N 2.382   60.004 21.958 4.009   -3.341 0.727  H31 A1AXI 56 
A1AXI H32 H32 H 0 1 N N N N N N -2.051  57.993 20.490 -0.678  -1.288 -0.527 H32 A1AXI 57 
A1AXI H33 H33 H 0 1 N N N N N N 3.926   63.804 15.720 7.070   4.552  0.258  H33 A1AXI 58 
A1AXI H34 H34 H 0 1 N N N N N N -0.262  62.919 18.588 6.238   0.184  -1.999 H34 A1AXI 59 
# 
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 
A1AXI O2  C1  DOUB N N 1  
A1AXI C1  O1  SING N N 2  
A1AXI C1  C2  SING N N 3  
A1AXI C2  C3  SING N N 4  
A1AXI C3  O3  SING N N 5  
A1AXI C3  C4  SING N N 6  
A1AXI O4  C4  DOUB N N 7  
A1AXI C4  N1  SING N N 8  
A1AXI N1  C5  SING N N 9  
A1AXI C5  C10 SING N N 10 
A1AXI C5  C6  SING N N 11 
A1AXI C8  C7  SING N N 12 
A1AXI C8  C9  SING N N 13 
A1AXI C7  C6  SING N N 14 
A1AXI C16 C17 SING N N 15 
A1AXI C16 C15 SING N N 16 
A1AXI N2  C10 SING N N 17 
A1AXI N2  C11 SING N N 18 
A1AXI C12 C11 SING N N 19 
A1AXI C12 C13 SING N N 20 
A1AXI C14 C13 SING N N 21 
A1AXI C14 C15 SING N N 22 
A1AXI C10 O5  DOUB N N 23 
A1AXI C6  C9  SING N N 24 
A1AXI C17 C18 SING N N 25 
A1AXI C18 N3  SING N N 26 
A1AXI N1  H1  SING N N 27 
A1AXI N3  H2  SING N N 28 
A1AXI N3  H3  SING N N 29 
A1AXI C5  H5  SING N N 30 
A1AXI C6  H6  SING N N 31 
A1AXI C7  H7  SING N N 32 
A1AXI C7  H8  SING N N 33 
A1AXI C8  H9  SING N N 34 
A1AXI C8  H10 SING N N 35 
A1AXI C13 H11 SING N N 36 
A1AXI C13 H12 SING N N 37 
A1AXI C15 H13 SING N N 38 
A1AXI C15 H14 SING N N 39 
A1AXI C17 H15 SING N N 40 
A1AXI C17 H16 SING N N 41 
A1AXI C11 H17 SING N N 42 
A1AXI C11 H18 SING N N 43 
A1AXI C12 H19 SING N N 44 
A1AXI C12 H20 SING N N 45 
A1AXI C14 H21 SING N N 46 
A1AXI C14 H22 SING N N 47 
A1AXI C16 H23 SING N N 48 
A1AXI C16 H24 SING N N 49 
A1AXI C18 H25 SING N N 50 
A1AXI C18 H26 SING N N 51 
A1AXI C2  H27 SING N N 52 
A1AXI C2  H28 SING N N 53 
A1AXI C3  H29 SING N N 54 
A1AXI C9  H30 SING N N 55 
A1AXI C9  H31 SING N N 56 
A1AXI N2  H32 SING N N 57 
A1AXI O1  H33 SING N N 58 
A1AXI O3  H34 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 
A1AXI SMILES           ACDLabs              12.01 "O=C(NC(C(=O)NCCCCCCCCN)C1CCC1)C(O)CC(=O)O"                                                                                                                       
A1AXI InChI            InChI                1.06  "InChI=1S/C18H33N3O5/c19-10-5-3-1-2-4-6-11-20-18(26)16(13-8-7-9-13)21-17(25)14(22)12-15(23)24/h13-14,16,22H,1-12,19H2,(H,20,26)(H,21,25)(H,23,24)/t14-,16-/m0/s1" 
A1AXI InChIKey         InChI                1.06  DGPBSMLADVAZDL-HOCLYGCPSA-N                                                                                                                                       
A1AXI SMILES_CANONICAL CACTVS               3.385 "NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H](O)CC(O)=O)C1CCC1"                                                                                                             
A1AXI SMILES           CACTVS               3.385 "NCCCCCCCCNC(=O)[CH](NC(=O)[CH](O)CC(O)=O)C1CCC1"                                                                                                                 
A1AXI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC(C1)[C@@H](C(=O)NCCCCCCCCN)NC(=O)[C@H](CC(=O)O)O"                                                                                                            
A1AXI SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(C1)C(C(=O)NCCCCCCCCN)NC(=O)C(CC(=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 
A1AXI "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-4-({(1S)-2-[(8-aminooctyl)amino]-1-cyclobutyl-2-oxoethyl}amino)-3-hydroxy-4-oxobutanoic acid"                             
A1AXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-4-[[(1~{S})-2-(8-azanyloctylamino)-1-cyclobutyl-2-oxidanylidene-ethyl]amino]-3-oxidanyl-4-oxidanylidene-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AXI "Create component" 2024-07-11 RCSB 
A1AXI "Modify PCM"       2024-09-27 PDBE 
A1AXI "Initial release"  2025-03-26 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1AXI 
_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               C2 
_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      ? 
# 
