data_A1CD5
# 
_chem_comp.id                                    A1CD5 
_chem_comp.name                                  "2-(hydroxyimino)-N-{2-[(3S)-1-(3-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl)piperidin-3-yl]ethyl}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                     2025-05-22 
_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                     A1CD5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9OMS 
_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 
A1CD5 C2  C1  C 0 1 N N N N N N 124.795 30.922 -2.617 -1.779  -1.650 0.663  C2  A1CD5 1  
A1CD5 C1  C2  C 0 1 N N N N N N 125.443 30.469 -3.927 -0.473  -2.388 0.355  C1  A1CD5 2  
A1CD5 C4  C3  C 0 1 N N N N N N 125.382 33.296 -3.285 -0.526  0.504  0.511  C4  A1CD5 3  
A1CD5 C8  C4  C 0 1 N N N N N N 122.301 33.371 -1.414 -4.229  -0.211 -0.259 C8  A1CD5 4  
A1CD5 C7  C5  C 0 1 N N N N N N 123.749 32.858 -1.388 -3.020  0.498  0.357  C7  A1CD5 5  
A1CD5 C11 C6  C 0 1 N N N N N N 120.554 33.026 0.304  -6.646  0.081  -0.358 C11 A1CD5 6  
A1CD5 C12 C7  C 0 1 N N N N N N 129.856 33.292 -8.292 6.790   0.531  -0.024 C12 A1CD5 7  
A1CD5 C13 C8  C 0 1 N N N N N N 129.921 31.900 -8.834 7.986   -0.132 -0.578 C13 A1CD5 8  
A1CD5 C3  C9  C 0 1 N N S N N N 124.277 32.364 -2.745 -1.745  -0.269 0.003  C3  A1CD5 9  
A1CD5 C40 C10 C 0 1 N N N N N N 127.259 33.679 -4.760 1.895   0.533  0.540  C40 A1CD5 10 
A1CD5 C43 C11 C 0 1 N N N N N N 127.139 34.591 -5.996 3.135   -0.155 -0.034 C43 A1CD5 11 
A1CD5 C46 C12 C 0 1 N N N N N N 128.463 34.692 -6.766 4.382   0.654  0.330  C46 A1CD5 12 
A1CD5 C6  C13 C 0 1 N N N N N N 126.604 31.404 -4.261 0.709   -1.554 0.854  C6  A1CD5 13 
A1CD5 N10 N1  N 0 1 N N N N N N 128.798 33.453 -7.454 5.569   -0.005 -0.220 N10 A1CD5 14 
A1CD5 N18 N2  N 0 1 N N N N N N 129.303 31.002 -8.167 9.157   0.382  -0.389 N18 A1CD5 15 
A1CD5 N5  N3  N 0 1 N N N N N N 126.147 32.787 -4.428 0.698   -0.243 0.191  N5  A1CD5 16 
A1CD5 N9  N4  N 0 1 N N N N N N 121.398 32.530 -0.638 -5.450  0.523  0.080  N9  A1CD5 17 
A1CD5 O14 O1  O 0 1 N N N N N N 130.669 34.174 -8.578 6.906   1.562  0.610  O14 A1CD5 18 
A1CD5 O19 O2  O 0 1 N N N N N N 129.431 29.760 -8.763 10.304  -0.255 -0.921 O19 A1CD5 19 
A1CD5 H1  H1  H 0 1 N N N N N N 123.954 30.255 -2.379 -2.621  -2.221 0.271  H1  A1CD5 20 
A1CD5 H2  H2  H 0 1 N N N N N N 125.540 30.875 -1.809 -1.887  -1.536 1.742  H2  A1CD5 21 
A1CD5 H3  H3  H 0 1 N N N N N N 124.699 30.502 -4.737 -0.474  -3.355 0.859  H3  A1CD5 22 
A1CD5 H4  H4  H 0 1 N N N N N N 125.818 29.441 -3.816 -0.385  -2.539 -0.721 H4  A1CD5 23 
A1CD5 H5  H5  H 0 1 N N N N N N 126.090 33.490 -2.465 -0.491  1.482  0.032  H5  A1CD5 24 
A1CD5 H6  H6  H 0 1 N N N N N N 124.907 34.240 -3.591 -0.601  0.631  1.591  H6  A1CD5 25 
A1CD5 H7  H7  H 0 1 N N N N N N 122.280 34.389 -0.998 -4.115  -0.247 -1.342 H7  A1CD5 26 
A1CD5 H8  H8  H 0 1 N N N N N N 121.953 33.394 -2.457 -4.294  -1.226 0.134  H8  A1CD5 27 
A1CD5 H9  H9  H 0 1 N N N N N N 123.805 32.023 -0.674 -2.955  1.512  -0.036 H9  A1CD5 28 
A1CD5 H10 H10 H 0 1 N N N N N N 124.397 33.678 -1.045 -3.134  0.534  1.440  H10 A1CD5 29 
A1CD5 C15 C14 C 0 1 N N N N N N 119.993 32.225 0.739  -7.877  0.821  -0.016 C15 A1CD5 30 
A1CD5 O16 O3  O 0 1 N N N N N N 119.894 33.746 -0.132 -6.710  -0.927 -1.034 O16 A1CD5 31 
A1CD5 H11 H14 H 0 1 N N N N N N 130.461 31.666 -9.740 7.883   -1.049 -1.140 H11 A1CD5 32 
A1CD5 H15 H16 H 0 1 N N N N N N 123.443 32.368 -3.462 -1.677  -0.385 -1.079 H15 A1CD5 33 
A1CD5 H16 H17 H 0 1 N N N N N N 128.146 33.046 -4.911 1.984   0.596  1.625  H16 A1CD5 34 
A1CD5 H17 H18 H 0 1 N N N N N N 127.419 34.333 -3.890 1.812   1.537  0.124  H17 A1CD5 35 
A1CD5 H18 H19 H 0 1 N N N N N N 126.842 35.598 -5.667 3.219   -1.159 0.382  H18 A1CD5 36 
A1CD5 H19 H20 H 0 1 N N N N N N 126.369 34.182 -6.666 3.047   -0.218 -1.119 H19 A1CD5 37 
A1CD5 H20 H21 H 0 1 N N N N N N 129.268 34.931 -6.056 4.298   1.658  -0.086 H20 A1CD5 38 
A1CD5 H21 H22 H 0 1 N N N N N N 128.379 35.498 -7.510 4.471   0.716  1.414  H21 A1CD5 39 
A1CD5 H22 H23 H 0 1 N N N N N N 127.076 31.068 -5.196 0.627   -1.416 1.932  H22 A1CD5 40 
A1CD5 H23 H24 H 0 1 N N N N N N 127.340 31.367 -3.444 1.641   -2.070 0.623  H23 A1CD5 41 
A1CD5 H24 H25 H 0 1 N N N N N N 128.206 32.662 -7.298 5.477   -0.828 -0.726 H24 A1CD5 42 
A1CD5 H28 H28 H 0 1 N N N N N N 121.400 31.544 -0.806 -5.399  1.328  0.619  H28 A1CD5 43 
A1CD5 H29 H30 H 0 1 N N N N N N 128.964 29.112 -8.249 11.133  0.204  -0.728 H29 A1CD5 44 
A1CD5 N17 N5  N 0 1 N N N N N N ?       ?      ?      -9.023  0.397  -0.436 N17 A1CD5 45 
A1CD5 O20 O4  O 0 1 N N N N N N ?       ?      ?      -10.204 1.106  -0.109 O20 A1CD5 46 
A1CD5 H30 H12 H 0 1 N N N N N N ?       ?      ?      -11.011 0.713  -0.467 H30 A1CD5 47 
A1CD5 H13 H13 H 0 1 N N N N N N 120.607 31.546 1.312  -7.819  1.717  0.584  H13 A1CD5 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 
A1CD5 C13 C12 SING N N 1  
A1CD5 C13 N18 DOUB N E 2  
A1CD5 O19 N18 SING N N 3  
A1CD5 O14 C12 DOUB N N 4  
A1CD5 C12 N10 SING N N 5  
A1CD5 N10 C46 SING N N 6  
A1CD5 C46 C43 SING N N 7  
A1CD5 C43 C40 SING N N 8  
A1CD5 C40 N5  SING N N 9  
A1CD5 N5  C6  SING N N 10 
A1CD5 N5  C4  SING N N 11 
A1CD5 C6  C1  SING N N 12 
A1CD5 C1  C2  SING N N 13 
A1CD5 C4  C3  SING N N 14 
A1CD5 C3  C2  SING N N 15 
A1CD5 C3  C7  SING N N 16 
A1CD5 C8  C7  SING N N 17 
A1CD5 C8  N9  SING N N 18 
A1CD5 N9  C11 SING N N 19 
A1CD5 C2  H1  SING N N 20 
A1CD5 C2  H2  SING N N 21 
A1CD5 C1  H3  SING N N 22 
A1CD5 C1  H4  SING N N 23 
A1CD5 C4  H5  SING N N 24 
A1CD5 C4  H6  SING N N 25 
A1CD5 C8  H7  SING N N 26 
A1CD5 C8  H8  SING N N 27 
A1CD5 C7  H9  SING N N 28 
A1CD5 C7  H10 SING N N 29 
A1CD5 C11 C15 SING N N 30 
A1CD5 C11 O16 DOUB N N 31 
A1CD5 C13 H11 SING N N 32 
A1CD5 C3  H15 SING N N 33 
A1CD5 C40 H16 SING N N 34 
A1CD5 C40 H17 SING N N 35 
A1CD5 C43 H18 SING N N 36 
A1CD5 C43 H19 SING N N 37 
A1CD5 C46 H20 SING N N 38 
A1CD5 C46 H21 SING N N 39 
A1CD5 C6  H22 SING N N 40 
A1CD5 C6  H23 SING N N 41 
A1CD5 N10 H24 SING N N 42 
A1CD5 N9  H28 SING N N 43 
A1CD5 O19 H29 SING N N 44 
A1CD5 C15 N17 DOUB N E 45 
A1CD5 N17 O20 SING N N 46 
A1CD5 O20 H30 SING N N 47 
A1CD5 C15 H13 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 
A1CD5 SMILES           ACDLabs              14.52   "O\N=C\C(=O)NCCC1CCCN(CCCNC(=O)\C=N\O)C1"                                                                                                                  
A1CD5 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-/m0/s1" 
A1CD5 InChIKey         InChI                1.06    KZXNYUVBCIGYGX-XZXJBNDFSA-N                                                                                                                                
A1CD5 SMILES_CANONICAL CACTVS               3.385   "O/N=C/C(=O)NCCCN1CCC[C@@H](CCNC(=O)\C=N\O)C1"                                                                                                             
A1CD5 SMILES           CACTVS               3.385   "ON=CC(=O)NCCCN1CCC[CH](CCNC(=O)C=NO)C1"                                                                                                                   
A1CD5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C1C[C@H](CN(C1)CCCNC(=O)/C=N/O)CCNC(=O)C=NO"                                                                                                              
A1CD5 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 
A1CD5 "SYSTEMATIC NAME" ACDLabs              14.52   "2-(hydroxyimino)-N-{2-[(3S)-1-(3-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl)piperidin-3-yl]ethyl}acetamide"       
A1CD5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{E})-2-hydroxyimino-~{N}-[3-[(3~{S})-3-[2-(2-hydroxyiminoethanoylamino)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 
A1CD5 "Create component" 2025-05-22 RCSB 
A1CD5 "Initial release"  2025-07-30 RCSB 
# 
