data_A1BGC
# 
_chem_comp.id                                    A1BGC 
_chem_comp.name                                  "{5-hydroxy-6-methyl-4-[(E)-{[(pyridin-2-yl)methyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N3 O5 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        337.268 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGC 
_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        9E97 
_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 
A1BGC N1  N1  N 0 1 Y N N N N N -31.918 -33.018 21.547 -1.429 3.247  -0.613 N1  A1BGC 1  
A1BGC C4  C1  C 0 1 Y N N N N N -32.323 -31.526 23.872 0.072  1.145  0.306  C4  A1BGC 2  
A1BGC C5  C2  C 0 1 Y N N N N N -33.412 -32.088 23.180 -1.288 0.987  0.016  C5  A1BGC 3  
A1BGC C6  C3  C 0 1 Y N N N N N -33.157 -32.834 22.045 -2.005 2.073  -0.444 C6  A1BGC 4  
A1BGC C8  C4  C 0 1 N N N N N N -31.700 -29.602 27.009 2.935  -0.946 1.554  C8  A1BGC 5  
A1BGC C10 C5  C 0 1 Y N N N N N -30.341 -29.037 29.058 5.258  -0.763 0.655  C10 A1BGC 6  
A1BGC C13 C6  C 0 1 Y N N N N N -28.141 -28.870 27.497 4.575  -2.431 -1.382 C13 A1BGC 7  
A1BGC C11 C7  C 0 1 Y N N N N N -29.124 -28.730 29.636 6.221  -1.092 -0.288 C11 A1BGC 8  
A1BGC C12 C8  C 0 1 Y N N N N N -28.006 -28.633 28.842 5.866  -1.942 -1.324 C12 A1BGC 9  
A1BGC C2  C9  C 0 1 Y N N N N N -30.875 -32.481 22.173 -0.152 3.445  -0.355 C2  A1BGC 10 
A1BGC C2A C10 C 0 1 N N N N N N -29.508 -32.694 21.601 0.447  4.811  -0.568 C2A A1BGC 11 
A1BGC C3  C11 C 0 1 Y N N N N N -31.043 -31.729 23.345 0.647  2.411  0.112  C3  A1BGC 12 
A1BGC C4A C12 C 0 1 N N N N N N -32.498 -30.752 25.106 0.879  0.012  0.801  C4A A1BGC 13 
A1BGC C5A C13 C 0 1 N N N N N N -34.817 -31.968 23.699 -1.960 -0.349 0.203  C5A A1BGC 14 
A1BGC C9  C14 C 0 1 Y N N N N N -30.403 -29.247 27.695 3.989  -1.295 0.535  C9  A1BGC 15 
A1BGC N14 N2  N 0 1 Y N N N N N -29.312 -29.182 26.916 3.688  -2.105 -0.462 N14 A1BGC 16 
A1BGC N7  N3  N 0 1 N N N N N N -31.485 -30.387 25.798 2.134  0.178  1.063  N7  A1BGC 17 
A1BGC O3  O1  O 0 1 N N N N N N -29.915 -31.229 23.904 1.961  2.621  0.378  O3  A1BGC 18 
A1BGC OP1 O2  O 0 1 N N N N N N -37.524 -31.343 24.641 -4.546 -1.934 1.451  OP1 A1BGC 19 
A1BGC OP2 O3  O 0 1 N N N N N N -37.112 -28.927 23.941 -3.824 -2.617 -0.869 OP2 A1BGC 20 
A1BGC OP3 O4  O 0 1 N N N N N N -35.811 -29.990 25.870 -5.787 -1.041 -0.688 OP3 A1BGC 21 
A1BGC OP4 O5  O 0 1 N N N N N N -35.393 -30.645 23.484 -3.338 -0.244 -0.160 OP4 A1BGC 22 
A1BGC P   P1  P 0 1 N N N N N N -36.523 -30.192 24.547 -4.362 -1.484 -0.084 P   A1BGC 23 
A1BGC H1  H1  H 0 1 N N N N N N -33.990 -33.291 21.532 -3.055 1.959  -0.670 H1  A1BGC 24 
A1BGC H2  H2  H 0 1 N N N N N N -32.225 -28.673 26.741 2.289  -1.808 1.719  H2  A1BGC 25 
A1BGC H3  H3  H 0 1 N N N N N N -32.321 -30.186 27.705 3.415  -0.668 2.492  H3  A1BGC 26 
A1BGC H4  H4  H 0 1 N N N N N N -31.232 -29.112 29.664 5.499  -0.104 1.476  H4  A1BGC 27 
A1BGC H5  H5  H 0 1 N N N N N N -27.262 -28.802 26.874 4.291  -3.093 -2.186 H5  A1BGC 28 
A1BGC H6  H6  H 0 1 N N N N N N -29.052 -28.568 30.701 7.222  -0.694 -0.217 H6  A1BGC 29 
A1BGC H7  H7  H 0 1 N N N N N N -27.046 -28.377 29.266 6.590  -2.219 -2.076 H7  A1BGC 30 
A1BGC H8  H8  H 0 1 N N N N N N -29.583 -33.304 20.689 0.356  5.395  0.347  H8  A1BGC 31 
A1BGC H9  H9  H 0 1 N N N N N N -29.058 -31.721 21.356 1.500  4.709  -0.831 H9  A1BGC 32 
A1BGC H10 H10 H 0 1 N N N N N N -28.879 -33.214 22.339 -0.081 5.317  -1.376 H10 A1BGC 33 
A1BGC H11 H11 H 0 1 N N N N N N -33.492 -30.487 25.434 0.421  -0.956 0.944  H11 A1BGC 34 
A1BGC H12 H12 H 0 1 N N N N N N -35.445 -32.711 23.186 -1.473 -1.092 -0.428 H12 A1BGC 35 
A1BGC H13 H13 H 0 1 N N N N N N -34.811 -32.176 24.779 -1.882 -0.652 1.247  H13 A1BGC 36 
A1BGC H14 H14 H 0 1 N N N N N N -30.139 -30.740 24.687 2.139  2.901  1.287  H14 A1BGC 37 
A1BGC H15 H15 H 0 1 N N N N N N -38.363 -31.062 24.296 -4.896 -1.240 2.025  H15 A1BGC 38 
A1BGC H16 H16 H 0 1 N N N N N N -35.850 -29.073 26.114 -6.455 -1.741 -0.674 H16 A1BGC 39 
# 
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 
A1BGC N1  C6  DOUB Y N 1  
A1BGC N1  C2  SING Y N 2  
A1BGC C2A C2  SING N N 3  
A1BGC C6  C5  SING Y N 4  
A1BGC C2  C3  DOUB Y N 5  
A1BGC C5  C5A SING N N 6  
A1BGC C5  C4  DOUB Y N 7  
A1BGC C3  C4  SING Y N 8  
A1BGC C3  O3  SING N N 9  
A1BGC OP4 C5A SING N N 10 
A1BGC OP4 P   SING N N 11 
A1BGC C4  C4A SING N N 12 
A1BGC OP2 P   DOUB N N 13 
A1BGC P   OP1 SING N N 14 
A1BGC P   OP3 SING N N 15 
A1BGC C4A N7  DOUB N N 16 
A1BGC N7  C8  SING N N 17 
A1BGC N14 C13 DOUB Y N 18 
A1BGC N14 C9  SING Y N 19 
A1BGC C8  C9  SING N N 20 
A1BGC C13 C12 SING Y N 21 
A1BGC C9  C10 DOUB Y N 22 
A1BGC C12 C11 DOUB Y N 23 
A1BGC C10 C11 SING Y N 24 
A1BGC C6  H1  SING N N 25 
A1BGC C8  H2  SING N N 26 
A1BGC C8  H3  SING N N 27 
A1BGC C10 H4  SING N N 28 
A1BGC C13 H5  SING N N 29 
A1BGC C11 H6  SING N N 30 
A1BGC C12 H7  SING N N 31 
A1BGC C2A H8  SING N N 32 
A1BGC C2A H9  SING N N 33 
A1BGC C2A H10 SING N N 34 
A1BGC C4A H11 SING N N 35 
A1BGC C5A H12 SING N N 36 
A1BGC C5A H13 SING N N 37 
A1BGC O3  H14 SING N N 38 
A1BGC OP1 H15 SING N N 39 
A1BGC OP3 H16 SING N N 40 
# 
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 
A1BGC SMILES           ACDLabs              14.52   "Oc1c(/C=N/Cc2ccccn2)c(cnc1C)COP(=O)(O)O"                                                                                           
A1BGC InChI            InChI                1.06    "InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-15-7-12-4-2-3-5-16-12)11(6-17-10)9-22-23(19,20)21/h2-6,8,18H,7,9H2,1H3,(H2,19,20,21)/b15-8+" 
A1BGC InChIKey         InChI                1.06    DLZFMIJJITXVAE-OVCLIPMQSA-N                                                                                                         
A1BGC SMILES_CANONICAL CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(C=NCc2ccccn2)c1O"                                                                                           
A1BGC SMILES           CACTVS               3.385   "Cc1ncc(CO[P](O)(O)=O)c(C=NCc2ccccn2)c1O"                                                                                           
A1BGC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/Cc2ccccn2)O"                                                                                         
A1BGC SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NCc2ccccn2)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 
A1BGC "SYSTEMATIC NAME" ACDLabs              14.52   "{5-hydroxy-6-methyl-4-[(E)-{[(pyridin-2-yl)methyl]imino}methyl]pyridin-3-yl}methyl dihydrogen phosphate" 
A1BGC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[6-methyl-5-oxidanyl-4-[(~{E})-pyridin-2-ylmethyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BGC "Create component" 2024-11-08 RCSB 
A1BGC "Initial release"  2025-07-23 RCSB 
# 
