data_A1CDA
# 
_chem_comp.id                                    A1CDA 
_chem_comp.name                                  "(2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H25 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-19 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        327.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDA 
_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        9OMT 
_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 
A1CDA C2  C1  C 0 1 N N N N N N 26.968 -56.701 6.405  1.432   1.750  1.208  C2  A1CDA 1  
A1CDA C1  C2  C 0 1 N N N N N N 26.093 -55.934 7.407  -0.012  1.905  1.694  C1  A1CDA 2  
A1CDA C4  C3  C 0 1 N N N N N N 28.992 -55.647 7.494  0.631   2.188  -1.115 C4  A1CDA 3  
A1CDA C8  C4  C 0 1 N N N N N N 28.973 -56.639 3.727  3.621   0.072  0.067  C8  A1CDA 4  
A1CDA C7  C5  C 0 1 N N N N N N 29.222 -56.825 5.234  2.862   1.124  -0.744 C7  A1CDA 5  
A1CDA C11 C6  C 0 1 N N N N N N 30.448 -56.905 1.725  5.857   -0.893 0.143  C11 A1CDA 6  
A1CDA C12 C7  C 0 1 N N N N N N 26.552 -50.780 12.083 -5.901  -1.005 -0.149 C12 A1CDA 7  
A1CDA C13 C8  C 0 1 N N N N N N 25.547 -51.848 12.338 -7.337  -0.810 0.135  C13 A1CDA 8  
A1CDA C15 C9  C 0 1 N N N N N N 29.335 -57.733 1.155  7.244   -0.990 -0.354 C15 A1CDA 9  
A1CDA C3  C10 C 0 1 N N R N N N 28.309 -55.986 6.150  1.424   1.224  -0.230 C3  A1CDA 10 
A1CDA C40 C11 C 0 1 N N N N N N 27.971 -53.508 8.203  -1.434  1.006  -0.667 C40 A1CDA 11 
A1CDA C43 C12 C 0 1 N N N N N N 28.470 -52.554 9.311  -2.921  1.208  -0.373 C43 A1CDA 12 
A1CDA C46 C13 C 0 1 N N N N N N 27.529 -52.476 10.528 -3.641  -0.141 -0.433 C46 A1CDA 13 
A1CDA C6  C14 C 0 1 N N N N N N 26.857 -55.662 8.707  -0.763  2.848  0.753  C6  A1CDA 14 
A1CDA N10 N1  N 0 1 N N N N N N 27.500 -51.164 11.178 -5.065  0.052  -0.151 N10 A1CDA 15 
A1CDA N17 N2  N 0 1 N N N N N N 29.465 -58.148 -0.051 8.069   -1.823 0.191  N17 A1CDA 16 
A1CDA N18 N3  N 0 1 N N N N N N 24.506 -51.514 12.991 -8.139  -1.824 0.137  N18 A1CDA 17 
A1CDA N5  N4  N 0 1 N N N N N N 28.110 -54.948 8.437  -0.743  2.301  -0.610 N5  A1CDA 18 
A1CDA N9  N5  N 0 1 N N N N N N 30.201 -56.410 2.972  4.997   -0.025 -0.426 N9  A1CDA 19 
A1CDA O14 O1  O 0 1 N N N N N N 26.495 -49.685 12.651 -5.473  -2.119 -0.382 O14 A1CDA 20 
A1CDA O16 O2  O 0 1 N N N N N N 31.496 -56.697 1.106  5.491   -1.596 1.064  O16 A1CDA 21 
A1CDA O19 O3  O 0 1 N N N N N N 23.701 -52.628 13.125 -9.515  -1.637 0.409  O19 A1CDA 22 
A1CDA O20 O4  O 0 1 N N N N N N 28.376 -58.902 -0.467 9.399   -1.917 -0.285 O20 A1CDA 23 
A1CDA H1  H1  H 0 1 N N N N N N 26.425 -56.789 5.453  1.933   2.718  1.240  H1  A1CDA 24 
A1CDA H2  H2  H 0 1 N N N N N N 27.171 -57.705 6.805  1.959   1.046  1.852  H2  A1CDA 25 
A1CDA H3  H3  H 0 1 N N N N N N 25.790 -54.975 6.960  -0.500  0.930  1.700  H3  A1CDA 26 
A1CDA H4  H4  H 0 1 N N N N N N 25.198 -56.532 7.634  -0.014  2.319  2.703  H4  A1CDA 27 
A1CDA H5  H5  H 0 1 N N N N N N 29.328 -56.585 7.961  1.106   3.169  -1.101 H5  A1CDA 28 
A1CDA H6  H6  H 0 1 N N N N N N 29.863 -55.006 7.291  0.612   1.809  -2.137 H6  A1CDA 29 
A1CDA H7  H7  H 0 1 N N N N N N 28.308 -55.775 3.585  3.631   0.361  1.118  H7  A1CDA 30 
A1CDA H8  H8  H 0 1 N N N N N N 28.485 -57.545 3.337  3.128   -0.895 -0.040 H8  A1CDA 31 
A1CDA H9  H9  H 0 1 N N N N N N 29.068 -57.887 5.478  3.355   2.090  -0.637 H9  A1CDA 32 
A1CDA H10 H10 H 0 1 N N N N N N 30.265 -56.548 5.445  2.852   0.835  -1.795 H10 A1CDA 33 
A1CDA H11 H11 H 0 1 N N N N N N 25.694 -52.858 11.986 -7.717  0.179  0.341  H11 A1CDA 34 
A1CDA H13 H13 H 0 1 N N N N N N 28.458 -57.971 1.738  7.570   -0.366 -1.172 H13 A1CDA 35 
A1CDA H15 H15 H 0 1 N N N N N N 28.093 -55.039 5.634  0.959   0.239  -0.255 H15 A1CDA 36 
A1CDA H16 H16 H 0 1 N N N N N N 28.529 -53.268 7.286  -1.005  0.332  0.074  H16 A1CDA 37 
A1CDA H17 H17 H 0 1 N N N N N N 26.902 -53.301 8.047  -1.315  0.575  -1.661 H17 A1CDA 38 
A1CDA H18 H18 H 0 1 N N N N N N 29.454 -52.905 9.655  -3.040  1.639  0.621  H18 A1CDA 39 
A1CDA H19 H19 H 0 1 N N N N N N 28.569 -51.546 8.883  -3.350  1.882  -1.114 H19 A1CDA 40 
A1CDA H20 H20 H 0 1 N N N N N N 26.510 -52.718 10.193 -3.522  -0.572 -1.427 H20 A1CDA 41 
A1CDA H21 H21 H 0 1 N N N N N N 27.858 -53.221 11.268 -3.212  -0.815 0.309  H21 A1CDA 42 
A1CDA H22 H22 H 0 1 N N N N N N 26.230 -55.050 9.372  -1.796  2.950  1.088  H22 A1CDA 43 
A1CDA H23 H23 H 0 1 N N N N N N 27.086 -56.620 9.197  -0.282  3.826  0.759  H23 A1CDA 44 
A1CDA H24 H24 H 0 1 N N N N N N 28.219 -50.509 10.945 -5.407  0.941  0.035  H24 A1CDA 45 
A1CDA H28 H28 H 0 1 N N N N N N 30.912 -55.851 3.399  5.290   0.536  -1.161 H28 A1CDA 46 
A1CDA H29 H29 H 0 1 N N N N N N 22.918 -52.397 13.611 -10.035 -2.453 0.388  H29 A1CDA 47 
A1CDA H30 H30 H 0 1 N N N N N N 28.512 -59.189 -1.362 9.940   -2.566 0.185  H30 A1CDA 48 
# 
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 
A1CDA O20 N17 SING N N 1  
A1CDA N17 C15 DOUB N E 2  
A1CDA O16 C11 DOUB N N 3  
A1CDA C15 C11 SING N N 4  
A1CDA C11 N9  SING N N 5  
A1CDA N9  C8  SING N N 6  
A1CDA C8  C7  SING N N 7  
A1CDA C7  C3  SING N N 8  
A1CDA C3  C2  SING N N 9  
A1CDA C3  C4  SING N N 10 
A1CDA C2  C1  SING N N 11 
A1CDA C1  C6  SING N N 12 
A1CDA C4  N5  SING N N 13 
A1CDA C40 N5  SING N N 14 
A1CDA C40 C43 SING N N 15 
A1CDA N5  C6  SING N N 16 
A1CDA C43 C46 SING N N 17 
A1CDA C46 N10 SING N N 18 
A1CDA N10 C12 SING N N 19 
A1CDA C12 C13 SING N N 20 
A1CDA C12 O14 DOUB N N 21 
A1CDA C13 N18 DOUB N E 22 
A1CDA N18 O19 SING N N 23 
A1CDA C2  H1  SING N N 24 
A1CDA C2  H2  SING N N 25 
A1CDA C1  H3  SING N N 26 
A1CDA C1  H4  SING N N 27 
A1CDA C4  H5  SING N N 28 
A1CDA C4  H6  SING N N 29 
A1CDA C8  H7  SING N N 30 
A1CDA C8  H8  SING N N 31 
A1CDA C7  H9  SING N N 32 
A1CDA C7  H10 SING N N 33 
A1CDA C13 H11 SING N N 34 
A1CDA C15 H13 SING N N 35 
A1CDA C3  H15 SING N N 36 
A1CDA C40 H16 SING N N 37 
A1CDA C40 H17 SING N N 38 
A1CDA C43 H18 SING N N 39 
A1CDA C43 H19 SING N N 40 
A1CDA C46 H20 SING N N 41 
A1CDA C46 H21 SING N N 42 
A1CDA C6  H22 SING N N 43 
A1CDA C6  H23 SING N N 44 
A1CDA N10 H24 SING N N 45 
A1CDA N9  H28 SING N N 46 
A1CDA O19 H29 SING N N 47 
A1CDA O20 H30 SING N N 48 
# 
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 
A1CDA SMILES           ACDLabs              14.52   "O\N=C\C(=O)NCCC1CCCN(CCCNC(=O)\C=N\O)C1"                                                                                                                  
A1CDA InChI            InChI                1.06    "InChI=1S/C14H25N5O4/c20-13(9-17-22)15-5-2-8-19-7-1-3-12(11-19)4-6-16-14(21)10-18-23/h9-10,12,22-23H,1-8,11H2,(H,15,20)(H,16,21)/b17-9+,18-10+/t12-/m1/s1" 
A1CDA InChIKey         InChI                1.06    KZXNYUVBCIGYGX-RBXMFNTFSA-N                                                                                                                                
A1CDA SMILES_CANONICAL CACTVS               3.385   "O/N=C/C(=O)NCCCN1CCC[C@H](CCNC(=O)/C=N/O)C1"                                                                                                              
A1CDA SMILES           CACTVS               3.385   "ON=CC(=O)NCCCN1CCC[CH](CCNC(=O)C=NO)C1"                                                                                                                   
A1CDA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@@H](CN(C1)CCCNC(=O)/C=N/O)CCNC(=O)/C=N/O"                                                                                                           
A1CDA SMILES           "OpenEye OEToolkits" 3.1.0.0 "C1CC(CN(C1)CCCNC(=O)C=NO)CCNC(=O)C=NO"                                                                                                                    
# 
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 
A1CDA "SYSTEMATIC NAME" ACDLabs              14.52   "(2E)-2-(hydroxyimino)-N-{3-[(3R)-3-(2-{[(2E)-2-(hydroxyimino)acetyl]amino}ethyl)piperidin-1-yl]propyl}acetamide"            
A1CDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{E})-2-hydroxyimino-~{N}-[3-[(3~{R})-3-[2-[[(2~{E})-2-hydroxyiminoethanoyl]amino]ethyl]piperidin-1-yl]propyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CDA "Create component" 2025-05-19 RCSB 
A1CDA "Initial release"  2025-07-30 RCSB 
# 
