data_A1BD1
# 
_chem_comp.id                                    A1BD1 
_chem_comp.name                                  "(2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H23 N4 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-22 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        390.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BD1 
_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        9E0O 
_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 
A1BD1 C12  C1  C 0 1 Y N N N N N 107.848 190.410 177.368 0.977  1.293  -0.374 C12  A1BD1 1  
A1BD1 C1   C2  C 0 1 N N N N N N 105.935 190.637 180.695 1.483  4.680  -1.991 C1   A1BD1 2  
A1BD1 C2   C3  C 0 1 Y N N N N N 106.352 190.275 179.300 1.753  3.310  -1.422 C2   A1BD1 3  
A1BD1 C4   C4  C 0 1 Y N N N N N 105.890 189.064 177.378 3.278  1.645  -0.936 C4   A1BD1 4  
A1BD1 C5   C5  C 0 1 Y N N N N N 106.997 189.513 176.698 2.301  0.836  -0.397 C5   A1BD1 5  
A1BD1 C6   C6  C 0 1 N N N N N N 107.272 189.048 175.293 2.652  -0.519 0.160  C6   A1BD1 6  
A1BD1 N3   N1  N 0 1 Y N N N N N 105.565 189.421 178.628 2.984  2.835  -1.427 N3   A1BD1 7  
A1BD1 C13  C7  C 0 1 N N N N N N 108.997 190.908 176.731 -0.102 0.464  0.192  C13  A1BD1 8  
A1BD1 C16  C8  C 0 1 N N S N N N 111.272 193.547 176.782 -3.723 0.620  0.767  C16  A1BD1 9  
A1BD1 C17  C9  C 0 1 N N N N N N 112.345 193.816 175.726 -4.695 -0.557 0.670  C17  A1BD1 10 
A1BD1 C18  C10 C 0 1 N N N N N N 113.268 192.628 175.493 -4.533 -1.242 -0.689 C18  A1BD1 11 
A1BD1 C19  C11 C 0 1 N N N N N N 114.331 192.424 176.563 -5.506 -2.419 -0.786 C19  A1BD1 12 
A1BD1 C20  C12 C 0 1 N N N N N N 115.591 193.221 176.303 -5.343 -3.103 -2.145 C20  A1BD1 13 
A1BD1 C22  C13 C 0 1 N N N N N N 109.993 194.345 176.483 -3.967 1.368  2.052  C22  A1BD1 14 
A1BD1 C25  C14 C 0 1 Y N N N N N 107.533 190.818 178.712 0.707  2.568  -0.901 C25  A1BD1 15 
A1BD1 N14  N2  N 0 1 N N N N N N 109.758 191.709 177.327 -1.321 0.908  0.210  N14  A1BD1 16 
A1BD1 N15  N3  N 0 1 N N N N N N 110.981 192.107 176.856 -2.346 0.119  0.748  N15  A1BD1 17 
A1BD1 N21  N4  N 0 1 N N N N N N 116.734 192.721 177.112 -6.277 -4.234 -2.238 N21  A1BD1 18 
A1BD1 O10  O1  O 0 1 N N N N N N 110.126 189.032 173.882 6.331  -2.059 0.072  O10  A1BD1 19 
A1BD1 O11  O2  O 0 1 N N N N N N 109.968 186.529 174.143 4.675  -2.211 2.109  O11  A1BD1 20 
A1BD1 O23  O3  O 0 1 N N N N N N 109.622 195.179 177.335 -3.082 1.473  2.868  O23  A1BD1 21 
A1BD1 O24  O4  O 0 1 N N N N N N 109.402 194.100 175.400 -5.168 1.919  2.290  O24  A1BD1 22 
A1BD1 O26  O5  O 0 1 N N N N N N 108.259 191.617 179.355 -0.558 3.063  -0.899 O26  A1BD1 23 
A1BD1 O7   O6  O 0 1 N N N N N N 108.273 187.991 175.233 4.056  -0.744 0.017  O7   A1BD1 24 
A1BD1 O9   O7  O 0 1 N N N N N N 108.266 187.755 172.744 4.121  -3.264 -0.118 O9   A1BD1 25 
A1BD1 P8   P1  P 0 1 N N N N N N 109.213 187.823 173.919 4.781  -2.095 0.506  P8   A1BD1 26 
A1BD1 H1A  H1  H 0 1 N N N N N N 105.002 190.112 180.947 1.253  4.593  -3.053 H1A  A1BD1 27 
A1BD1 H1C  H2  H 0 1 N N N N N N 106.724 190.341 181.402 0.636  5.128  -1.471 H1C  A1BD1 28 
A1BD1 H1B  H3  H 0 1 N N N N N N 105.774 191.723 180.759 2.364  5.308  -1.860 H1B  A1BD1 29 
A1BD1 H4   H4  H 0 1 N N N N N N 105.235 188.373 176.868 4.301  1.300  -0.958 H4   A1BD1 30 
A1BD1 H6B  H5  H 0 1 N N N N N N 106.335 188.670 174.858 2.383  -0.559 1.215  H6B  A1BD1 31 
A1BD1 H6A  H6  H 0 1 N N N N N N 107.630 189.905 174.703 2.103  -1.288 -0.384 H6A  A1BD1 32 
A1BD1 H13  H7  H 0 1 N N N N N N 109.227 190.600 175.722 0.123  -0.514 0.593  H13  A1BD1 33 
A1BD1 H16  H8  H 0 1 N N N N N N 111.660 193.881 177.756 -3.877 1.290  -0.079 H16  A1BD1 34 
A1BD1 H17B H9  H 0 0 N N N N N N 111.847 194.063 174.777 -4.482 -1.271 1.465  H17B A1BD1 35 
A1BD1 H17A H10 H 0 0 N N N N N N 112.953 194.672 176.055 -5.718 -0.193 0.773  H17A A1BD1 36 
A1BD1 H18B H11 H 0 0 N N N N N N 112.650 191.719 175.447 -4.747 -0.527 -1.484 H18B A1BD1 37 
A1BD1 H18A H12 H 0 0 N N N N N N 113.777 192.774 174.529 -3.511 -1.605 -0.792 H18A A1BD1 38 
A1BD1 H19A H13 H 0 0 N N N N N N 113.915 192.732 177.534 -5.292 -3.133 0.009  H19A A1BD1 39 
A1BD1 H19B H14 H 0 0 N N N N N N 114.593 191.356 176.598 -6.528 -2.055 -0.683 H19B A1BD1 40 
A1BD1 H20B H15 H 0 0 N N N N N N 115.848 193.144 175.236 -5.557 -2.389 -2.940 H20B A1BD1 41 
A1BD1 H20A H16 H 0 0 N N N N N N 115.406 194.274 176.560 -4.321 -3.467 -2.248 H20A A1BD1 42 
A1BD1 H15  H17 H 0 1 N N N N N N 111.673 191.696 177.449 -2.145 -0.759 1.108  H15  A1BD1 43 
A1BD1 H21C H18 H 0 0 N N N N N N 117.547 193.269 176.915 -6.189 -4.703 -3.127 H21C A1BD1 44 
A1BD1 H21B H19 H 0 0 N N N N N N 116.511 192.793 178.084 -6.142 -4.878 -1.474 H21B A1BD1 45 
A1BD1 H1   H21 H 0 1 N N N N N N 109.938 189.548 173.107 6.832  -2.844 0.335  H1   A1BD1 46 
A1BD1 H2   H22 H 0 1 N N N N N N 109.705 185.891 173.490 5.088  -1.478 2.584  H2   A1BD1 47 
A1BD1 H3   H23 H 0 1 N N N N N N 108.629 194.648 175.330 -5.277 2.390  3.128  H3   A1BD1 48 
A1BD1 H5   H24 H 0 1 N N N N N N 107.886 191.761 180.217 -0.783 3.565  -0.104 H5   A1BD1 49 
# 
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 
A1BD1 C1  C2   SING N N 1  
A1BD1 C2  N3   DOUB Y N 2  
A1BD1 N3  C4   SING Y N 3  
A1BD1 C4  C5   DOUB Y N 4  
A1BD1 C5  C6   SING N N 5  
A1BD1 C6  O7   SING N N 6  
A1BD1 O7  P8   SING N N 7  
A1BD1 P8  O9   DOUB N N 8  
A1BD1 P8  O10  SING N N 9  
A1BD1 P8  O11  SING N N 10 
A1BD1 C5  C12  SING Y N 11 
A1BD1 C12 C13  SING N N 12 
A1BD1 C13 N14  DOUB N E 13 
A1BD1 N14 N15  SING N N 14 
A1BD1 N15 C16  SING N N 15 
A1BD1 C16 C17  SING N N 16 
A1BD1 C17 C18  SING N N 17 
A1BD1 C18 C19  SING N N 18 
A1BD1 C19 C20  SING N N 19 
A1BD1 C20 N21  SING N N 20 
A1BD1 C16 C22  SING N N 21 
A1BD1 C22 O23  DOUB N N 22 
A1BD1 C22 O24  SING N N 23 
A1BD1 C12 C25  DOUB Y N 24 
A1BD1 C25 O26  SING N N 25 
A1BD1 C25 C2   SING Y N 26 
A1BD1 C1  H1A  SING N N 27 
A1BD1 C1  H1C  SING N N 28 
A1BD1 C1  H1B  SING N N 29 
A1BD1 C4  H4   SING N N 30 
A1BD1 C6  H6B  SING N N 31 
A1BD1 C6  H6A  SING N N 32 
A1BD1 C13 H13  SING N N 33 
A1BD1 C16 H16  SING N N 34 
A1BD1 C17 H17B SING N N 35 
A1BD1 C17 H17A SING N N 36 
A1BD1 C18 H18B SING N N 37 
A1BD1 C18 H18A SING N N 38 
A1BD1 C19 H19A SING N N 39 
A1BD1 C19 H19B SING N N 40 
A1BD1 C20 H20B SING N N 41 
A1BD1 C20 H20A SING N N 42 
A1BD1 N15 H15  SING N N 43 
A1BD1 N21 H21C SING N N 44 
A1BD1 N21 H21B SING N N 45 
A1BD1 O10 H1   SING N N 46 
A1BD1 O11 H2   SING N N 47 
A1BD1 O24 H3   SING N N 48 
A1BD1 O26 H5   SING N N 49 
# 
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 
A1BD1 SMILES           ACDLabs              14.52   "Oc1c(/C=N/NC(CCCCN)C(=O)O)c(cnc1C)COP(=O)(O)O"                                                                                                     
A1BD1 InChI            InChI                1.06    "InChI=1S/C14H23N4O7P/c1-9-13(19)11(10(6-16-9)8-25-26(22,23)24)7-17-18-12(14(20)21)4-2-3-5-15/h6-7,12,18-19H,2-5,8,15H2,1H3,(H,20,21)(H2,22,23,24)" 
A1BD1 InChIKey         InChI                1.06    OUJFSRRLFCKCMC-UHFFFAOYSA-N                                                                                                                         
A1BD1 SMILES_CANONICAL CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@@H](CCCCN)C(O)=O)c1O"                                                                                              
A1BD1 SMILES           CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(C=NN[CH](CCCCN)C(O)=O)c1O"                                                                                                  
A1BD1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/N[C@@H](CCCCN)C(=O)O)O"                                                                                              
A1BD1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(CCCCN)C(=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 
A1BD1 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic acid"    
A1BD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-6-azanyl-2-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]hexanoic 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 
A1BD1 "Create component"         2024-10-22 RCSB 
A1BD1 "Modify component atom id" 2025-05-29 RCSB 
A1BD1 "Initial release"          2025-06-04 RCSB 
# 
