data_A1BD0
# 
_chem_comp.id                                    A1BD0 
_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                    2025-07-25 
_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                        390.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BD0 
_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        9E0Q 
_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 
A1BD0 C13  C1  C 0 1 N N N N N N 168.472 216.811 240.679 -0.098 -0.469 0.206  C13  A1BD0 1  
A1BD0 C12  C2  C 0 1 Y N N N N N 167.904 215.684 241.292 0.981  -1.300 -0.357 C12  A1BD0 2  
A1BD0 C16  C3  C 0 1 N N R N N N 169.094 219.506 239.463 -3.721 -0.620 0.768  C16  A1BD0 3  
A1BD0 C1   C4  C 0 1 N N N N N N 166.276 214.655 244.620 1.486  -4.685 -1.979 C1   A1BD0 4  
A1BD0 C17  C5  C 0 1 N N N N N N 170.182 220.406 238.872 -4.691 0.560  0.675  C17  A1BD0 5  
A1BD0 C18  C6  C 0 1 N N N N N N 171.048 221.106 239.915 -4.522 1.253  -0.678 C18  A1BD0 6  
A1BD0 C19  C7  C 0 1 N N N N N N 172.159 221.946 239.303 -5.492 2.434  -0.771 C19  A1BD0 7  
A1BD0 C2   C8  C 0 1 Y N N N N N 166.821 214.635 243.223 1.757  -3.317 -1.406 C2   A1BD0 8  
A1BD0 C20  C9  C 0 1 N N N N N N 172.859 222.842 240.295 -5.323 3.127  -2.124 C20  A1BD0 9  
A1BD0 C22  C10 C 0 1 N N N N N N 167.826 220.301 239.813 -3.972 -1.376 2.047  C22  A1BD0 10 
A1BD0 C25  C11 C 0 1 Y N N N N N 167.414 215.790 242.641 0.711  -2.573 -0.888 C25  A1BD0 11 
A1BD0 C4   C12 C 0 1 Y N N N N N 167.187 213.417 241.289 3.282  -1.652 -0.920 C4   A1BD0 12 
A1BD0 C5   C13 C 0 1 Y N N N N N 167.779 214.456 240.614 2.304  -0.842 -0.384 C5   A1BD0 13 
A1BD0 C6   C14 C 0 1 N N N N N N 168.264 214.265 239.202 2.654  0.517  0.165  C6   A1BD0 14 
A1BD0 N14  N1  N 0 1 N N N N N N 168.775 217.886 241.283 -1.319 -0.910 0.216  N14  A1BD0 15 
A1BD0 N15  N2  N 0 1 N N N N N N 169.601 218.785 240.641 -2.344 -0.122 0.756  N15  A1BD0 16 
A1BD0 N21  N3  N 0 1 N N N N N N 173.638 222.069 241.292 -6.254 4.260  -2.213 N21  A1BD0 17 
A1BD0 N3   N4  N 0 1 Y N N N N N 166.722 213.486 242.541 2.989  -2.845 -1.404 N3   A1BD0 18 
A1BD0 O10  O1  O 0 1 N N N N N N 170.605 216.081 238.140 4.677  2.224  2.102  O10  A1BD0 19 
A1BD0 O11  O2  O 0 1 N N N N N N 171.963 213.957 238.160 6.331  2.062  0.064  O11  A1BD0 20 
A1BD0 O23  O3  O 0 1 N N N N N N 167.917 221.181 240.694 -3.089 -1.488 2.865  O23  A1BD0 21 
A1BD0 O24  O4  O 0 1 N N N N N N 166.778 219.999 239.192 -5.174 -1.926 2.278  O24  A1BD0 22 
A1BD0 O26  O5  O 0 1 N N N N N N 167.495 216.863 243.299 -0.556 -3.066 -0.893 O26  A1BD0 23 
A1BD0 O7   O6  O 0 1 N N N N N N 169.689 214.022 239.217 4.057  0.743  0.019  O7   A1BD0 24 
A1BD0 O9   O7  O 0 1 N N N N N N 169.897 214.115 236.726 4.119  3.262  -0.130 O9   A1BD0 25 
A1BD0 P8   P1  P 0 1 N N N N N N 170.591 214.575 237.987 4.782  2.098  0.500  P8   A1BD0 26 
A1BD0 H13  H1  H 0 1 N N N N N N 168.665 216.761 239.618 0.128  0.505  0.614  H13  A1BD0 27 
A1BD0 H16  H2  H 0 1 N N N N N N 168.820 218.767 238.696 -3.875 -1.284 -0.083 H16  A1BD0 28 
A1BD0 H1A  H3  H 0 1 N N N N N N 165.862 213.666 244.867 1.580  -5.433 -1.192 H1A  A1BD0 29 
A1BD0 H1B  H4  H 0 1 N N N N N N 167.084 214.900 245.325 0.477  -4.713 -2.389 H1B  A1BD0 30 
A1BD0 H1C  H5  H 0 1 N N N N N N 165.483 215.413 244.693 2.206  -4.896 -2.770 H1C  A1BD0 31 
A1BD0 H17B H6  H 0 0 N N N N N N 170.836 219.787 238.239 -5.714 0.198  0.773  H17B A1BD0 32 
A1BD0 H17A H7  H 0 0 N N N N N N 169.696 221.176 238.254 -4.478 1.269  1.476  H17A A1BD0 33 
A1BD0 H18A H8  H 0 0 N N N N N N 170.405 221.763 240.520 -3.499 1.615  -0.776 H18A A1BD0 34 
A1BD0 H18B H9  H 0 0 N N N N N N 171.503 220.342 240.562 -4.735 0.545  -1.478 H18B A1BD0 35 
A1BD0 H19A H10 H 0 0 N N N N N N 172.904 221.268 238.862 -6.515 2.072  -0.673 H19A A1BD0 36 
A1BD0 H19B H11 H 0 0 N N N N N N 171.723 222.576 238.513 -5.279 3.142  0.030  H19B A1BD0 37 
A1BD0 H20B H12 H 0 0 N N N N N N 173.543 223.508 239.750 -4.300 3.489  -2.222 H20B A1BD0 38 
A1BD0 H20A H13 H 0 0 N N N N N N 172.105 223.444 240.823 -5.536 2.418  -2.924 H20A A1BD0 39 
A1BD0 H4   H14 H 0 1 N N N N N N 167.090 212.475 240.771 4.305  -1.306 -0.944 H4   A1BD0 40 
A1BD0 H6B  H15 H 0 1 N N N N N N 167.749 213.405 238.749 2.104  1.283  -0.383 H6B  A1BD0 41 
A1BD0 H6A  H16 H 0 1 N N N N N N 168.051 215.170 238.614 2.386  0.563  1.220  H6A  A1BD0 42 
A1BD0 H15  H17 H 0 1 N N N N N N 169.864 219.475 241.316 -2.141 0.752  1.123  H15  A1BD0 43 
A1BD0 H21B H18 H 0 0 N N N N N N 174.084 222.699 241.928 -6.162 4.735  -3.099 H21B A1BD0 44 
A1BD0 H21A H20 H 0 0 N N N N N N 173.024 221.464 241.798 -7.205 3.960  -2.061 H21A A1BD0 45 
A1BD0 H1   H21 H 0 1 N N N N N N 170.165 216.479 237.398 5.092  1.493  2.581  H1   A1BD0 46 
A1BD0 H2   H22 H 0 1 N N N N N N 172.145 213.379 237.429 6.831  2.849  0.322  H2   A1BD0 47 
A1BD0 H3   H23 H 0 1 N N N N N N 166.061 220.544 239.495 -5.287 -2.401 3.112  H3   A1BD0 48 
A1BD0 H5   H24 H 0 1 N N N N N N 167.120 216.735 244.162 -1.059 -2.847 -1.689 H5   A1BD0 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 
A1BD0 C1  C2   SING N N 1  
A1BD0 C2  N3   DOUB Y N 2  
A1BD0 N3  C4   SING Y N 3  
A1BD0 C4  C5   DOUB Y N 4  
A1BD0 C5  C6   SING N N 5  
A1BD0 C6  O7   SING N N 6  
A1BD0 O7  P8   SING N N 7  
A1BD0 P8  O9   DOUB N N 8  
A1BD0 P8  O10  SING N N 9  
A1BD0 P8  O11  SING N N 10 
A1BD0 C5  C12  SING Y N 11 
A1BD0 C12 C13  SING N N 12 
A1BD0 C13 N14  DOUB N E 13 
A1BD0 N14 N15  SING N N 14 
A1BD0 N15 C16  SING N N 15 
A1BD0 C16 C17  SING N N 16 
A1BD0 C17 C18  SING N N 17 
A1BD0 C18 C19  SING N N 18 
A1BD0 C19 C20  SING N N 19 
A1BD0 C20 N21  SING N N 20 
A1BD0 C16 C22  SING N N 21 
A1BD0 C22 O23  DOUB N N 22 
A1BD0 C22 O24  SING N N 23 
A1BD0 C12 C25  DOUB Y N 24 
A1BD0 C25 O26  SING N N 25 
A1BD0 C25 C2   SING Y N 26 
A1BD0 C13 H13  SING N N 27 
A1BD0 C16 H16  SING N N 28 
A1BD0 C1  H1A  SING N N 29 
A1BD0 C1  H1B  SING N N 30 
A1BD0 C1  H1C  SING N N 31 
A1BD0 C17 H17B SING N N 32 
A1BD0 C17 H17A SING N N 33 
A1BD0 C18 H18A SING N N 34 
A1BD0 C18 H18B SING N N 35 
A1BD0 C19 H19A SING N N 36 
A1BD0 C19 H19B SING N N 37 
A1BD0 C20 H20B SING N N 38 
A1BD0 C20 H20A SING N N 39 
A1BD0 C4  H4   SING N N 40 
A1BD0 C6  H6B  SING N N 41 
A1BD0 C6  H6A  SING N N 42 
A1BD0 N15 H15  SING N N 43 
A1BD0 N21 H21B SING N N 44 
A1BD0 N21 H21A SING N N 45 
A1BD0 O10 H1   SING N N 46 
A1BD0 O11 H2   SING N N 47 
A1BD0 O24 H3   SING N N 48 
A1BD0 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 
A1BD0 SMILES           ACDLabs              14.52   "Oc1c(/C=N/NC(CCCCN)C(=O)O)c(cnc1C)COP(=O)(O)O"                                                                                                     
A1BD0 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)" 
A1BD0 InChIKey         InChI                1.06    OUJFSRRLFCKCMC-UHFFFAOYSA-N                                                                                                                         
A1BD0 SMILES_CANONICAL CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@H](CCCCN)C(O)=O)c1O"                                                                                               
A1BD0 SMILES           CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(C=NN[CH](CCCCN)C(O)=O)c1O"                                                                                                  
A1BD0 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"                                                                                               
A1BD0 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 
A1BD0 "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"    
A1BD0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-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 
A1BD0 "Create component" 2024-10-22 RCSB 
A1BD0 "Initial release"  2025-07-30 RCSB 
# 
