data_A1L4X
# 
_chem_comp.id                                    A1L4X 
_chem_comp.name                                  "N-(2-amino-5-(furan-2-yl)phenyl)-4-(1-((phenylsulfonyl)methyl)-1H-1,2,3-triazol-4-yl)benzamid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H21 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-[2-azanyl-5-(furan-2-yl)phenyl]-4-[2-(phenylsulfonylmethyl)-1,2$l^{4},3-triazacyclopenta-2,4-dien-4-yl]benzamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2025-10-10 
_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                        499.541 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L4X 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9JWJ 
_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 
A1L4X C10 C1  C 0 1 Y N N N N N 24.270 -18.603 -0.312 1.543   -1.601 -1.067 C10 A1L4X 1  
A1L4X C12 C2  C 0 1 Y N N N N N 23.241 -17.674 -0.535 2.020   -0.319 -0.781 C12 A1L4X 2  
A1L4X C18 C3  C 0 1 Y N N N N N 20.044 -19.898 2.174  6.108   0.331  0.207  C18 A1L4X 3  
A1L4X C19 C4  C 0 1 Y N N N N N 17.908 -20.874 1.519  8.023   1.806  0.168  C19 A1L4X 4  
A1L4X C20 C5  C 0 1 Y N N N N N 19.435 -20.212 -0.285 5.857   2.635  -0.445 C20 A1L4X 5  
A1L4X C21 C6  C 0 1 Y N N N N N 18.240 -20.806 0.132  7.217   2.841  -0.259 C21 A1L4X 6  
A1L4X C14 C7  C 0 1 Y N N N N N 23.495 -16.322 -0.953 1.120   0.732  -0.579 C14 A1L4X 7  
A1L4X C15 C8  C 0 1 N N N N N N 21.815 -18.167 -0.328 3.473   -0.073 -0.691 C15 A1L4X 8  
A1L4X C16 C9  C 0 1 Y N N N N N 20.382 -19.785 0.760  5.302   1.373  -0.216 C16 A1L4X 9  
A1L4X C17 C10 C 0 1 Y N N N N N 18.799 -20.466 2.505  7.474   0.545  0.404  C17 A1L4X 10 
A1L4X C9  C11 C 0 1 Y N N N N N 25.864 -16.929 -0.924 -0.709  -0.778 -0.952 C9  A1L4X 11 
A1L4X C8  C12 C 0 1 Y N N N N N 27.284 -16.471 -1.123 -2.168  -1.023 -1.047 C8  A1L4X 12 
A1L4X C24 C13 C 0 1 Y N N N N N 18.714 -20.435 6.124  10.086  -1.771 1.513  C24 A1L4X 13 
A1L4X C25 C14 C 0 1 Y N N N N N 19.419 -20.462 4.932  9.676   -0.490 1.092  C25 A1L4X 14 
A1L4X O2  O1  O 0 1 N N N N N N 20.853 -17.544 -0.754 4.256   -0.987 -0.867 O2  A1L4X 15 
A1L4X N3  N1  N 0 1 N N N N N N 21.623 -19.243 0.429  3.932   1.163  -0.415 N3  A1L4X 16 
A1L4X N4  N2  N 0 1 N N N N N N 19.838 -20.097 -1.647 5.043   3.686  -0.878 N4  A1L4X 17 
A1L4X C22 C15 C 0 1 Y N N N N N 18.440 -20.541 3.944  8.338   -0.564 0.862  C22 A1L4X 18 
A1L4X C23 C16 C 0 1 Y N N N N N 17.325 -20.575 5.924  8.991   -2.556 1.514  C23 A1L4X 19 
A1L4X O3  O2  O 0 1 Y N N N N N 17.134 -20.637 4.506  7.936   -1.822 1.126  O3  A1L4X 20 
A1L4X C11 C17 C 0 1 Y N N N N N 25.612 -18.216 -0.497 0.189   -1.827 -1.154 C11 A1L4X 21 
A1L4X C13 C18 C 0 1 Y N N N N N 24.842 -15.978 -1.120 -0.234  0.502  -0.662 C13 A1L4X 22 
A1L4X C7  C19 C 0 1 Y N N N N N 28.442 -16.986 -0.521 -3.167  -0.107 -0.877 C7  A1L4X 23 
A1L4X N1  N3  N 0 1 Y N N N N N 27.617 -15.374 -1.833 -2.775  -2.192 -1.323 N1  A1L4X 24 
A1L4X N2  N4  N 0 1 Y N N N N N 29.012 -15.199 -1.734 -4.048  -2.008 -1.318 N2  A1L4X 25 
A1L4X N   N5  N 0 1 Y N N N N N 29.502 -16.225 -0.910 -4.325  -0.779 -1.056 N   A1L4X 26 
A1L4X H1  H1  H 0 1 N N N N N N 24.034 -19.610 -0.000 2.238   -2.413 -1.223 H1  A1L4X 27 
A1L4X H2  H2  H 0 1 N N N N N N 20.725 -19.558 2.940  5.681   -0.644 0.389  H2  A1L4X 28 
A1L4X H3  H3  H 0 1 N N N N N N 16.939 -21.252 1.810  9.079   1.973  0.320  H3  A1L4X 29 
A1L4X H4  H4  H 0 1 N N N N N N 17.562 -21.217 -0.601 7.642   3.818  -0.436 H4  A1L4X 30 
A1L4X H5  H5  H 0 1 N N N N N N 22.697 -15.616 -1.127 1.487   1.723  -0.358 H5  A1L4X 31 
A1L4X H6  H6  H 0 1 N N N N N N 19.175 -20.320 7.094  11.090  -2.068 1.780  H6  A1L4X 32 
A1L4X H7  H7  H 0 1 N N N N N N 20.490 -20.429 4.798  10.302  0.382  0.975  H7  A1L4X 33 
A1L4X H8  H8  H 0 1 N N N N N N 22.435 -19.701 0.790  3.313   1.908  -0.355 H8  A1L4X 34 
A1L4X H9  H9  H 0 1 N N N N N N 20.725 -19.638 -1.695 5.430   4.560  -1.048 H9  A1L4X 35 
A1L4X H10 H10 H 0 1 N N N N N N 19.913 -21.009 -2.051 4.093   3.543  -1.008 H10 A1L4X 36 
A1L4X H11 H11 H 0 1 N N N N N N 16.561 -20.625 6.685  8.966   -3.601 1.785  H11 A1L4X 37 
A1L4X H12 H12 H 0 1 N N N N N N 26.420 -18.907 -0.310 -0.180  -2.817 -1.379 H12 A1L4X 38 
A1L4X H13 H13 H 0 1 N N N N N N 25.102 -14.969 -1.403 -0.930  1.313  -0.506 H13 A1L4X 39 
A1L4X H14 H14 H 0 1 N N N N N N 28.485 -17.840 0.138  -3.054  0.942  -0.645 H14 A1L4X 40 
A1L4X S1  S1  S 0 1 N N N N N N ?      ?       ?      -6.272  -0.336 0.740  S1  A1L4X 41 
A1L4X O4  O4  O 0 1 N N N N N N ?      ?       ?      -5.528  0.518  1.597  O4  A1L4X 42 
A1L4X O1  O4  O 0 1 N N N N N N ?      ?       ?      -6.506  -1.695 1.083  O1  A1L4X 43 
A1L4X C4  C20 C 0 1 Y N N N N N ?      ?       ?      -7.879  0.384  0.696  C4  A1L4X 44 
A1L4X C5  C21 C 0 1 Y N N N N N ?      ?       ?      -8.983  -0.404 0.430  C5  A1L4X 45 
A1L4X C6  C22 C 0 1 Y N N N N N ?      ?       ?      -10.244 0.161  0.396  C6  A1L4X 46 
A1L4X C26 C26 C 0 1 Y N N N N N ?      ?       ?      -10.401 1.514  0.627  C26 A1L4X 47 
A1L4X C27 C27 C 0 1 Y N N N N N ?      ?       ?      -9.297  2.303  0.894  C27 A1L4X 48 
A1L4X C28 C28 C 0 1 Y N N N N N ?      ?       ?      -8.037  1.737  0.933  C28 A1L4X 49 
A1L4X C1  C26 C 0 1 N N N N N N ?      ?       ?      -5.670  -0.206 -0.966 C1  A1L4X 50 
A1L4X H16 H16 H 0 1 N N N N N N ?      ?       ?      -8.860  -1.462 0.249  H16 A1L4X 51 
A1L4X H17 H17 H 0 1 N N N N N N ?      ?       ?      -11.106 -0.455 0.187  H17 A1L4X 52 
A1L4X H18 H18 H 0 1 N N N N N N ?      ?       ?      -11.386 1.956  0.600  H18 A1L4X 53 
A1L4X H19 H19 H 0 1 N N N N N N ?      ?       ?      -9.420  3.360  1.075  H19 A1L4X 54 
A1L4X H20 H20 H 0 1 N N N N N N ?      ?       ?      -7.174  2.353  1.142  H20 A1L4X 55 
A1L4X H21 H21 H 0 1 N N N N N N ?      ?       ?      -5.638  0.843  -1.261 H21 A1L4X 56 
A1L4X H22 H22 H 0 1 N N N N N N ?      ?       ?      -6.342  -0.749 -1.631 H22 A1L4X 57 
# 
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 
A1L4X N1  N2  DOUB Y N 1  
A1L4X N1  C8  SING Y N 2  
A1L4X N2  N   SING Y N 3  
A1L4X N4  C20 SING N N 4  
A1L4X C8  C9  SING N N 5  
A1L4X C8  C7  DOUB Y N 6  
A1L4X C13 C14 DOUB Y N 7  
A1L4X C13 C9  SING Y N 8  
A1L4X C14 C12 SING Y N 9  
A1L4X C9  C11 DOUB Y N 10 
A1L4X N   C7  SING Y N 11 
A1L4X O2  C15 DOUB N N 12 
A1L4X C12 C15 SING N N 13 
A1L4X C12 C10 DOUB Y N 14 
A1L4X C11 C10 SING Y N 15 
A1L4X C15 N3  SING N N 16 
A1L4X C20 C21 DOUB Y N 17 
A1L4X C20 C16 SING Y N 18 
A1L4X C21 C19 SING Y N 19 
A1L4X N3  C16 SING N N 20 
A1L4X C16 C18 DOUB Y N 21 
A1L4X C19 C17 DOUB Y N 22 
A1L4X C18 C17 SING Y N 23 
A1L4X C17 C22 SING N N 24 
A1L4X C22 O3  SING Y N 25 
A1L4X C22 C25 DOUB Y N 26 
A1L4X O3  C23 SING Y N 27 
A1L4X C25 C24 SING Y N 28 
A1L4X C23 C24 DOUB Y N 29 
A1L4X C10 H1  SING N N 30 
A1L4X C18 H2  SING N N 31 
A1L4X C19 H3  SING N N 32 
A1L4X C21 H4  SING N N 33 
A1L4X C14 H5  SING N N 34 
A1L4X C24 H6  SING N N 35 
A1L4X C25 H7  SING N N 36 
A1L4X N3  H8  SING N N 37 
A1L4X N4  H9  SING N N 38 
A1L4X N4  H10 SING N N 39 
A1L4X C23 H11 SING N N 40 
A1L4X C11 H12 SING N N 41 
A1L4X C13 H13 SING N N 42 
A1L4X C7  H14 SING N N 43 
A1L4X S1  O4  DOUB N N 44 
A1L4X S1  O1  DOUB N N 45 
A1L4X S1  C4  SING N N 46 
A1L4X C4  C5  SING Y N 47 
A1L4X C5  C6  DOUB Y N 48 
A1L4X C6  C26 SING Y N 49 
A1L4X C26 C27 DOUB Y N 50 
A1L4X C27 C28 SING Y N 51 
A1L4X C28 C4  DOUB Y N 52 
A1L4X S1  C1  SING N N 53 
A1L4X C5  H16 SING N N 54 
A1L4X C6  H17 SING N N 55 
A1L4X C26 H18 SING N N 56 
A1L4X C27 H19 SING N N 57 
A1L4X C28 H20 SING N N 58 
A1L4X C1  H21 SING N N 59 
A1L4X C1  H22 SING N N 60 
A1L4X C1  N   SING N N 61 
# 
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 
A1L4X InChI            InChI                1.06  "InChI=1S/C26H21N5O4S/c27-22-13-12-20(25-7-4-14-35-25)15-23(22)28-26(32)19-10-8-18(9-11-19)24-16-31(30-29-24)17-36(33,34)21-5-2-1-3-6-21/h1-16H,17,27H2,(H,28,32)" 
A1L4X InChIKey         InChI                1.06  XCJIKXQBHOGKHC-UHFFFAOYSA-N                                                                                                                                        
A1L4X SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3)c5occc5"                                                                                                  
A1L4X SMILES           CACTVS               3.385 "Nc1ccc(cc1NC(=O)c2ccc(cc2)c3cn(C[S](=O)(=O)c4ccccc4)nn3)c5occc5"                                                                                                  
A1L4X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccco5"                                                                                                  
A1L4X SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)Cn2cc(nn2)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccco5"                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L4X 
_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        "~{N}-[2-azanyl-5-(furan-2-yl)phenyl]-4-[1-(phenylsulfonylmethyl)-1,2,3-triazol-4-yl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L4X "Create component" 2024-10-15 PDBJ 
A1L4X "Initial release"  2025-10-15 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L4X 
_pdbx_chem_comp_synonyms.name         "~{N}-[2-azanyl-5-(furan-2-yl)phenyl]-4-[2-(phenylsulfonylmethyl)-1,2$l^{4},3-triazacyclopenta-2,4-dien-4-yl]benzamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
