data_A1I15
# 
_chem_comp.id                                    A1I15 
_chem_comp.name                                  "(2~{S})-2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 N5 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-17 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        397.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1I15 
_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        9IF3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1I15 N01 N1  N 0 1 N N N N N N 27.989 -11.468 32.130 3.036  -5.861 -0.671 N01 A1I15 1  
A1I15 C02 C1  C 0 1 N N N N N N 27.345 -10.580 32.743 1.949  -5.917 0.045  C02 A1I15 2  
A1I15 N03 N2  N 0 1 N N N N N N 27.514 -9.185  32.354 1.462  -7.133 0.463  N03 A1I15 3  
A1I15 N04 N3  N 0 1 N N N N N N 26.460 -11.026 33.831 1.288  -4.759 0.382  N04 A1I15 4  
A1I15 C05 C2  C 0 1 N N N N N N 25.617 -10.154 34.644 1.807  -3.464 -0.063 C05 A1I15 5  
A1I15 C06 C3  C 0 1 N N N N N N 24.207 -10.031 34.041 0.892  -2.347 0.444  C06 A1I15 6  
A1I15 C07 C4  C 0 1 N N N N N N 23.750 -11.157 33.100 1.434  -0.993 -0.022 C07 A1I15 7  
A1I15 C08 C5  C 0 1 N N S N N N 22.729 -12.146 33.670 0.519  0.123  0.485  C08 A1I15 8  
A1I15 N09 N4  N 0 1 N N N N N N 21.534 -11.386 34.005 -0.799 -0.003 -0.141 N09 A1I15 9  
A1I15 C10 C6  C 0 1 N N N N N N 20.287 -11.924 34.532 -1.888 0.501  0.473  C10 A1I15 10 
A1I15 O11 O1  O 0 1 N N N N N N 20.100 -13.071 34.719 -1.776 1.060  1.547  O11 A1I15 11 
A1I15 C12 C7  C 0 1 Y N N N N N 19.196 -10.925 34.870 -3.216 0.374  -0.158 C12 A1I15 12 
A1I15 C13 C8  C 0 1 Y N N N N N 17.954 -11.336 35.409 -3.348 -0.268 -1.393 C13 A1I15 13 
A1I15 C14 C9  C 0 1 Y N N N N N 16.963 -10.362 35.720 -4.589 -0.385 -1.979 C14 A1I15 14 
A1I15 C15 C10 C 0 1 Y N N N N N 17.248 -8.981  35.520 -5.711 0.131  -1.351 C15 A1I15 15 
A1I15 C16 C11 C 0 1 Y N N N N N 18.503 -8.608  35.029 -5.597 0.769  -0.128 C16 A1I15 16 
A1I15 O17 O2  O 0 1 N N N N N N 18.802 -7.270  34.826 -6.702 1.273  0.483  O17 A1I15 17 
A1I15 C18 C12 C 0 1 Y N N N N N 19.458 -9.573  34.706 -4.350 0.890  0.479  C18 A1I15 18 
A1I15 O19 O3  O 0 1 N N N N N N 20.693 -9.198  34.216 -4.234 1.511  1.681  O19 A1I15 19 
A1I15 C20 C13 C 0 1 N N N N N N 23.366 -12.753 34.923 1.117  1.461  0.132  C20 A1I15 20 
A1I15 O21 O4  O 0 1 N N N N N N 23.177 -12.268 35.992 0.502  2.233  -0.573 O21 A1I15 21 
A1I15 N22 N5  N 0 1 N N N N N N 24.238 -13.908 34.850 2.334  1.800  0.600  N22 A1I15 22 
A1I15 C23 C14 C 0 1 N N S N N N 24.819 -14.419 36.087 2.916  3.100  0.258  C23 A1I15 23 
A1I15 C24 C15 C 0 1 N N N N N N 24.795 -15.953 36.064 3.924  3.508  1.334  C24 A1I15 24 
A1I15 O25 O5  O 0 1 N N N N N N 23.875 -16.386 37.039 5.020  2.591  1.331  O25 A1I15 25 
A1I15 C26 C16 C 0 1 N N N N N N 26.238 -13.834 36.298 3.614  3.003  -1.074 C26 A1I15 26 
A1I15 O27 O6  O 0 1 N N N N N N 26.765 -13.851 37.456 4.224  4.080  -1.593 O27 A1I15 27 
A1I15 O28 O7  O 0 1 N N N N N N 26.885 -13.308 35.343 3.625  1.954  -1.675 O28 A1I15 28 
A1I15 H1  H1  H 0 1 N N N N N N 27.798 -12.383 32.486 3.380  -5.004 -0.966 H1  A1I15 29 
A1I15 H3  H3  H 0 1 N N N N N N 27.012 -8.467  32.837 1.928  -7.950 0.225  H3  A1I15 30 
A1I15 H4  H4  H 0 1 N N N N N N 28.132 -8.946  31.605 0.653  -7.174 0.996  H4  A1I15 31 
A1I15 H5  H5  H 0 1 N N N N N N 26.434 -12.006 34.030 0.479  -4.800 0.915  H5  A1I15 32 
A1I15 H6  H6  H 0 1 N N N N N N 25.539 -10.573 35.658 2.812  -3.318 0.333  H6  A1I15 33 
A1I15 H7  H7  H 0 1 N N N N N N 26.075 -9.155  34.694 1.839  -3.440 -1.153 H7  A1I15 34 
A1I15 H8  H8  H 0 1 N N N N N N 24.170 -9.089  33.474 -0.113 -2.492 0.047  H8  A1I15 35 
A1I15 H9  H9  H 0 1 N N N N N N 23.492 -9.985  34.876 0.860  -2.370 1.533  H9  A1I15 36 
A1I15 H10 H10 H 0 1 N N N N N N 24.642 -11.729 32.804 2.438  -0.848 0.375  H10 A1I15 37 
A1I15 H11 H11 H 0 1 N N N N N N 23.303 -10.689 32.210 1.466  -0.970 -1.111 H11 A1I15 38 
A1I15 H12 H12 H 0 1 N N N N N N 22.510 -12.934 32.934 0.416  0.046  1.567  H12 A1I15 39 
A1I15 H13 H13 H 0 1 N N N N N N 21.573 -10.397 33.859 -0.888 -0.449 -0.998 H13 A1I15 40 
A1I15 H14 H14 H 0 1 N N N N N N 17.759 -12.384 35.584 -2.477 -0.673 -1.888 H14 A1I15 41 
A1I15 H15 H15 H 0 1 N N N N N N 16.002 -10.668 36.105 -4.688 -0.881 -2.933 H15 A1I15 42 
A1I15 H16 H16 H 0 1 N N N N N N 16.504 -8.231  35.745 -6.681 0.035  -1.818 H16 A1I15 43 
A1I15 H17 H17 H 0 1 N N N N N N 18.062 -6.736  35.090 -7.145 0.648  1.073  H17 A1I15 44 
A1I15 H18 H18 H 0 1 N N N N N N 20.736 -8.251  34.155 -4.079 2.464  1.618  H18 A1I15 45 
A1I15 H19 H19 H 0 1 N N N N N N 24.437 -14.345 33.973 2.826  1.182  1.165  H19 A1I15 46 
A1I15 H20 H20 H 0 1 N N N N N N 24.196 -14.088 36.931 2.124  3.848  0.199  H20 A1I15 47 
A1I15 H21 H21 H 0 1 N N N N N N 24.482 -16.307 35.071 4.290  4.513  1.126  H21 A1I15 48 
A1I15 H22 H22 H 0 1 N N N N N N 25.796 -16.346 36.294 3.440  3.492  2.310  H22 A1I15 49 
A1I15 H23 H23 H 0 1 N N N N N N 23.842 -17.335 37.044 5.700  2.789  1.990  H23 A1I15 50 
A1I15 H24 H24 H 0 1 N N N N N N 27.620 -13.438 37.421 4.658  3.969  -2.449 H24 A1I15 51 
# 
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 
A1I15 N01 C02 DOUB N N 1  
A1I15 N03 C02 SING N N 2  
A1I15 C02 N04 SING N N 3  
A1I15 C07 C08 SING N N 4  
A1I15 C07 C06 SING N N 5  
A1I15 C08 N09 SING N N 6  
A1I15 C08 C20 SING N N 7  
A1I15 N04 C05 SING N N 8  
A1I15 N09 C10 SING N N 9  
A1I15 C06 C05 SING N N 10 
A1I15 O19 C18 SING N N 11 
A1I15 C10 O11 DOUB N N 12 
A1I15 C10 C12 SING N N 13 
A1I15 C18 C12 DOUB Y N 14 
A1I15 C18 C16 SING Y N 15 
A1I15 O17 C16 SING N N 16 
A1I15 N22 C20 SING N N 17 
A1I15 N22 C23 SING N N 18 
A1I15 C12 C13 SING Y N 19 
A1I15 C20 O21 DOUB N N 20 
A1I15 C16 C15 DOUB Y N 21 
A1I15 O28 C26 DOUB N N 22 
A1I15 C13 C14 DOUB Y N 23 
A1I15 C15 C14 SING Y N 24 
A1I15 C24 C23 SING N N 25 
A1I15 C24 O25 SING N N 26 
A1I15 C23 C26 SING N N 27 
A1I15 C26 O27 SING N N 28 
A1I15 N01 H1  SING N N 29 
A1I15 N03 H3  SING N N 30 
A1I15 N03 H4  SING N N 31 
A1I15 N04 H5  SING N N 32 
A1I15 C05 H6  SING N N 33 
A1I15 C05 H7  SING N N 34 
A1I15 C06 H8  SING N N 35 
A1I15 C06 H9  SING N N 36 
A1I15 C07 H10 SING N N 37 
A1I15 C07 H11 SING N N 38 
A1I15 C08 H12 SING N N 39 
A1I15 N09 H13 SING N N 40 
A1I15 C13 H14 SING N N 41 
A1I15 C14 H15 SING N N 42 
A1I15 C15 H16 SING N N 43 
A1I15 O17 H17 SING N N 44 
A1I15 O19 H18 SING N N 45 
A1I15 N22 H19 SING N N 46 
A1I15 C23 H20 SING N N 47 
A1I15 C24 H21 SING N N 48 
A1I15 C24 H22 SING N N 49 
A1I15 O25 H23 SING N N 50 
A1I15 O27 H24 SING N N 51 
# 
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 
A1I15 InChI            InChI                1.06  "InChI=1S/C16H23N5O7/c17-16(18)19-6-2-4-9(14(26)21-10(7-22)15(27)28)20-13(25)8-3-1-5-11(23)12(8)24/h1,3,5,9-10,22-24H,2,4,6-7H2,(H,20,25)(H,21,26)(H,27,28)(H4,17,18,19)/t9-,10-/m0/s1" 
A1I15 InChIKey         InChI                1.06  LXNCWECCTQQXPQ-UWVGGRQHSA-N                                                                                                                                                             
A1I15 SMILES_CANONICAL CACTVS               3.385 "NC(=N)NCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O"                                                                                                                             
A1I15 SMILES           CACTVS               3.385 "NC(=N)NCCC[CH](NC(=O)c1cccc(O)c1O)C(=O)N[CH](CO)C(O)=O"                                                                                                                                
A1I15 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)c1cccc(c1O)O"                                                                                                                      
A1I15 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(c(c1)O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1I15 
_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~{S})-2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propanoic 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 
A1I15 "Create component" 2025-02-17 PDBE 
A1I15 "Initial release"  2025-11-05 RCSB 
# 
