data_A1L1U
# 
_chem_comp.id                                    A1L1U 
_chem_comp.name                                  "Nocardicin G" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(2~{R})-2-[(3~{S})-3-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-azetidin-1-yl]-2-(4-hydroxyphenyl)ethanoic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        385.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1U 
_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        8ZHV 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L1U C01 C1  C 0 1 N N S N N N 8.614  -27.794 -32.303 -3.333 -0.734 1.542  C01 A1L1U 1  
A1L1U C03 C2  C 0 1 N N N N N N 7.708  -27.052 -31.311 -2.318 -1.528 0.762  C03 A1L1U 2  
A1L1U C06 C3  C 0 1 N N S N N N 5.832  -25.342 -31.005 -0.149 -1.741 -0.329 C06 A1L1U 3  
A1L1U C08 C4  C 0 1 N N N N N N 6.294  -23.714 -30.623 0.825  -0.871 -1.139 C08 A1L1U 4  
A1L1U C0A C5  C 0 1 N N S N N N 4.087  -22.591 -31.946 3.324  -1.136 -0.183 C0A A1L1U 5  
A1L1U C0C C6  C 0 1 N N N N N N 3.131  -22.135 -30.825 3.944  -1.424 -1.526 C0C A1L1U 6  
A1L1U C0F C7  C 0 1 Y N N N N N 5.027  -21.422 -32.361 3.571  0.305  0.185  C0F A1L1U 7  
A1L1U C0G C8  C 0 1 Y N N N N N 5.752  -21.473 -33.552 4.464  0.616  1.194  C0G A1L1U 8  
A1L1U C0H C9  C 0 1 Y N N N N N 6.603  -20.411 -33.903 4.692  1.936  1.533  C0H A1L1U 9  
A1L1U C0I C10 C 0 1 Y N N N N N 6.741  -19.290 -33.069 4.023  2.949  0.861  C0I A1L1U 10 
A1L1U C0K C11 C 0 1 Y N N N N N 6.014  -19.232 -31.878 3.128  2.634  -0.151 C0K A1L1U 11 
A1L1U C0M C12 C 0 1 Y N N N N N 5.169  -20.298 -31.539 2.908  1.313  -0.490 C0M A1L1U 12 
A1L1U C0N C13 C 0 1 N N N N N N 4.811  -24.895 -31.648 1.053  -2.165 0.491  C0N A1L1U 13 
A1L1U C0P C14 C 0 1 Y N N N N N 9.627  -26.809 -32.879 -4.075 0.188  0.609  C0P A1L1U 14 
A1L1U C0Q C15 C 0 1 Y N N N N N 9.789  -26.717 -34.268 -3.722 1.523  0.533  C0Q A1L1U 15 
A1L1U C0R C16 C 0 1 Y N N N N N 10.722 -25.834 -34.813 -4.400 2.371  -0.322 C0R A1L1U 16 
A1L1U C0S C17 C 0 1 Y N N N N N 11.481 -25.036 -33.968 -5.435 1.881  -1.105 C0S A1L1U 17 
A1L1U C0U C18 C 0 1 Y N N N N N 11.334 -25.101 -32.589 -5.787 0.542  -1.027 C0U A1L1U 18 
A1L1U C0V C19 C 0 1 Y N N N N N 10.406 -25.987 -32.045 -5.103 -0.303 -0.175 C0V A1L1U 19 
A1L1U N00 N1  N 0 1 N N N N N N 9.317  -28.905 -31.668 -4.286 -1.651 2.182  N00 A1L1U 20 
A1L1U N05 N2  N 0 1 N N N N N N 6.740  -26.087 -31.850 -1.137 -0.970 0.430  N05 A1L1U 21 
A1L1U N09 N3  N 0 1 N N N N N N 4.924  -23.704 -31.480 1.882  -1.383 -0.248 N09 A1L1U 22 
A1L1U O04 O1  O 0 1 N N N N N N 7.792  -27.258 -30.139 -2.563 -2.669 0.433  O04 A1L1U 23 
A1L1U O0D O2  O 0 1 N N N N N N 3.238  -22.585 -29.651 3.253  -1.798 -2.443 O0D A1L1U 24 
A1L1U O0E O3  O 0 1 N N N N N N 2.220  -21.271 -31.040 5.266  -1.266 -1.703 O0E A1L1U 25 
A1L1U O0J O4  O 0 1 N N N N N N 7.610  -18.238 -33.431 4.245  4.248  1.193  O0J A1L1U 26 
A1L1U O0O O5  O 0 1 N N N N N N 3.974  -25.500 -32.245 1.212  -2.909 1.436  O0O A1L1U 27 
A1L1U O0T O6  O 0 1 N N N N N N 12.401 -24.143 -34.541 -6.104 2.713  -1.946 O0T A1L1U 28 
A1L1U H02 H1  H 0 1 N N N N N N 7.991  -28.177 -33.125 -2.826 -0.146 2.306  H02 A1L1U 29 
A1L1U H07 H2  H 0 1 N N N N N N 5.604  -25.870 -30.067 -0.594 -2.553 -0.905 H07 A1L1U 30 
A1L1U H10 H3  H 0 1 N N N N N N 6.251  -23.395 -29.571 0.936  -1.186 -2.176 H10 A1L1U 31 
A1L1U H0Z H4  H 0 1 N N N N N N 7.203  -23.309 -31.092 0.646  0.199  -1.036 H0Z A1L1U 32 
A1L1U H0B H5  H 0 1 N N N N N N 3.496  -22.902 -32.820 3.771  -1.785 0.570  H0B A1L1U 33 
A1L1U H12 H6  H 0 1 N N N N N N 5.659  -22.329 -34.204 4.984  -0.173 1.717  H12 A1L1U 34 
A1L1U H13 H7  H 0 1 N N N N N N 7.159  -20.458 -34.828 5.389  2.178  2.321  H13 A1L1U 35 
A1L1U H15 H8  H 0 1 N N N N N N 6.102  -18.376 -31.226 2.606  3.421  -0.675 H15 A1L1U 36 
A1L1U H16 H9  H 0 1 N N N N N N 4.611  -20.251 -30.616 2.214  1.067  -1.280 H16 A1L1U 37 
A1L1U H17 H10 H 0 1 N N N N N N 9.188  -27.333 -34.920 -2.916 1.904  1.143  H17 A1L1U 38 
A1L1U H18 H11 H 0 1 N N N N N N 10.852 -25.772 -35.883 -4.124 3.413  -0.380 H18 A1L1U 39 
A1L1U H1A H12 H 0 1 N N N N N N 11.932 -24.472 -31.946 -6.593 0.159  -1.635 H1A A1L1U 40 
A1L1U H1B H13 H 0 1 N N N N N N 10.284 -26.043 -30.973 -5.373 -1.347 -0.117 H1B A1L1U 41 
A1L1U H0W H14 H 0 1 N N N N N N 9.896  -29.363 -32.343 -4.769 -2.208 1.494  H0W A1L1U 42 
A1L1U H1  H15 H 0 1 N N N N N N 9.886  -28.557 -30.923 -3.823 -2.237 2.861  H1  A1L1U 43 
A1L1U H0Y H17 H 0 1 N N N N N N 6.707  -25.939 -32.839 -0.941 -0.057 0.693  H0Y A1L1U 44 
A1L1U H2  H18 H 0 1 N N N N N N 1.747  -21.101 -30.234 5.617  -1.463 -2.582 H2  A1L1U 45 
A1L1U H14 H19 H 0 1 N N N N N N 7.586  -17.563 -32.763 4.964  4.663  0.698  H14 A1L1U 46 
A1L1U H19 H20 H 0 1 N N N N N N 12.848 -23.664 -33.853 -5.722 2.766  -2.833 H19 A1L1U 47 
# 
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 
A1L1U N00 C01 SING N N 1  
A1L1U C01 C03 SING N N 2  
A1L1U C03 O04 DOUB N N 3  
A1L1U C03 N05 SING N N 4  
A1L1U N05 C06 SING N N 5  
A1L1U C06 C08 SING N N 6  
A1L1U C08 N09 SING N N 7  
A1L1U N09 C0A SING N N 8  
A1L1U C0A C0C SING N N 9  
A1L1U C0C O0D DOUB N N 10 
A1L1U C0C O0E SING N N 11 
A1L1U C0A C0F SING N N 12 
A1L1U C0F C0G DOUB Y N 13 
A1L1U C0G C0H SING Y N 14 
A1L1U C0H C0I DOUB Y N 15 
A1L1U C0I O0J SING N N 16 
A1L1U C0I C0K SING Y N 17 
A1L1U C0F C0M SING Y N 18 
A1L1U C06 C0N SING N N 19 
A1L1U C0N O0O DOUB N N 20 
A1L1U C01 C0P SING N N 21 
A1L1U C0P C0Q DOUB Y N 22 
A1L1U C0Q C0R SING Y N 23 
A1L1U C0R C0S DOUB Y N 24 
A1L1U C0S O0T SING N N 25 
A1L1U C0S C0U SING Y N 26 
A1L1U C0P C0V SING Y N 27 
A1L1U N09 C0N SING N N 28 
A1L1U C0K C0M DOUB Y N 29 
A1L1U C0U C0V DOUB Y N 30 
A1L1U C01 H02 SING N N 31 
A1L1U C06 H07 SING N N 32 
A1L1U C08 H10 SING N N 33 
A1L1U C08 H0Z SING N N 34 
A1L1U C0A H0B SING N N 35 
A1L1U C0G H12 SING N N 36 
A1L1U C0H H13 SING N N 37 
A1L1U C0K H15 SING N N 38 
A1L1U C0M H16 SING N N 39 
A1L1U C0Q H17 SING N N 40 
A1L1U C0R H18 SING N N 41 
A1L1U C0U H1A SING N N 42 
A1L1U C0V H1B SING N N 43 
A1L1U N00 H0W SING N N 44 
A1L1U N00 H1  SING N N 45 
A1L1U N05 H0Y SING N N 46 
A1L1U O0E H2  SING N N 47 
A1L1U O0J H14 SING N N 48 
A1L1U O0T H19 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 
A1L1U InChI            InChI                1.06  "InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/t14-,15-,16-/m0/s1" 
A1L1U InChIKey         InChI                1.06  SAVAPYNOQXYBJS-JYJNAYRXSA-N                                                                                                                                               
A1L1U SMILES_CANONICAL CACTVS               3.385 "N[C@H](C(=O)N[C@H]1CN([C@H](C(O)=O)c2ccc(O)cc2)C1=O)c3ccc(O)cc3"                                                                                                         
A1L1U SMILES           CACTVS               3.385 "N[CH](C(=O)N[CH]1CN([CH](C(O)=O)c2ccc(O)cc2)C1=O)c3ccc(O)cc3"                                                                                                            
A1L1U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@H](C(=O)N[C@H]2CN(C2=O)[C@H](c3ccc(cc3)O)C(=O)O)N)O"                                                                                                         
A1L1U SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(C(=O)NC2CN(C2=O)C(c3ccc(cc3)O)C(=O)O)N)O"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L1U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-2-[(3~{S})-3-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-azetidin-1-yl]-2-(4-hydroxyphenyl)ethanoic 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 
A1L1U "Create component" 2024-05-14 PDBJ 
A1L1U "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L1U 
_pdbx_chem_comp_synonyms.name         "(2~{R})-2-[(3~{S})-3-[[(2~{R})-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-oxidanylidene-azetidin-1-yl]-2-(4-hydroxyphenyl)ethanoic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
