data_A1H4W
# 
_chem_comp.id                                    A1H4W 
_chem_comp.name                                  "6-oxidanyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H19 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-19 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        317.336 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4W 
_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        8S00 
_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 
A1H4W C1  C1  C 0 1 Y N N N N N -1.118 -8.999  13.295 4.960  -1.649 -0.161 C1  A1H4W 1  
A1H4W C2  C2  C 0 1 Y N N N N N -1.939 -8.116  14.042 3.845  -2.481 -0.196 C2  A1H4W 2  
A1H4W C3  C3  C 0 1 Y N N N N N -2.133 -8.322  15.387 2.575  -1.963 -0.069 C3  A1H4W 3  
A1H4W C4  C4  C 0 1 Y N N N N N -1.468 -9.380  16.008 2.394  -0.593 0.098  C4  A1H4W 4  
A1H4W C6  C5  C 0 1 Y N N N N N -0.459 -10.037 13.921 4.803  -0.285 -0.000 C6  A1H4W 5  
A1H4W C7  C6  C 0 1 N N N N N N 0.058  -11.341 16.003 3.302  1.698  0.284  C7  A1H4W 6  
A1H4W C8  C7  C 0 1 N N N N N N -0.253 -11.443 17.419 1.914  2.161  0.112  C8  A1H4W 7  
A1H4W C9  C8  C 0 1 N N N N N N -1.080 -10.568 18.012 0.929  1.230  0.093  C9  A1H4W 8  
A1H4W C10 C9  C 0 1 N N N N N N -1.455 -10.704 19.451 -0.468 1.686  -0.100 C10 A1H4W 9  
A1H4W C11 C10 C 0 1 N N N N N N -2.976 -9.805  21.141 -2.854 1.238  -0.314 C11 A1H4W 10 
A1H4W C12 C11 C 0 1 N N N N N N -4.468 -9.838  20.795 -3.791 0.029  -0.303 C12 A1H4W 11 
A1H4W C13 C12 C 0 1 N N N N N N -5.264 -9.981  22.089 -5.233 0.500  -0.501 C13 A1H4W 12 
A1H4W C14 C13 C 0 1 N N N N N N -6.763 -10.107 21.853 -6.170 -0.710 -0.490 C14 A1H4W 13 
A1H4W C15 C14 C 0 1 N N N N N N -7.036 -11.273 20.921 -6.051 -1.435 0.852  C15 A1H4W 14 
A1H4W C16 C15 C 0 1 N N N N N N -6.350 -11.041 19.578 -4.609 -1.906 1.050  C16 A1H4W 15 
A1H4W C17 C16 C 0 1 N N N N N N -4.839 -10.906 19.768 -3.671 -0.696 1.039  C17 A1H4W 16 
A1H4W O1  O1  O 0 1 N N N N N N -0.892 -8.800  11.962 6.207  -2.180 -0.279 O1  A1H4W 17 
A1H4W C5  C17 C 0 1 Y N N N N N -0.604 -10.228 15.310 3.522  0.246  0.126  C5  A1H4W 18 
A1H4W O2  O2  O 0 1 N N N N N N 0.803  -12.149 15.428 4.213  2.466  0.539  O2  A1H4W 19 
A1H4W O3  O3  O 0 1 N N N N N N -1.703 -9.542  17.361 1.157  -0.080 0.238  O3  A1H4W 20 
A1H4W O4  O4  O 0 1 N N N N N N -1.209 -11.752 20.051 -0.708 2.869  -0.235 O4  A1H4W 21 
A1H4W N1  N1  N 0 1 N N N N N N -2.130 -9.691  19.971 -1.473 0.788  -0.124 N1  A1H4W 22 
A1H4W O5  O5  O 0 1 N N N N N N -4.847 -8.601  20.216 -3.431 -0.862 -1.360 O5  A1H4W 23 
A1H4W H2  H1  H 0 1 N N N N N N -2.414 -7.279  13.552 3.976  -3.545 -0.326 H2  A1H4W 24 
A1H4W H3  H2  H 0 1 N N N N N N -2.788 -7.677  15.953 1.719  -2.620 -0.099 H3  A1H4W 25 
A1H4W H4  H3  H 0 1 N N N N N N 0.168  -10.703 13.347 5.666  0.363  0.027  H4  A1H4W 26 
A1H4W H5  H4  H 0 1 N N N N N N 0.189  -12.236 18.004 1.688  3.211  0.006  H5  A1H4W 27 
A1H4W H7  H5  H 0 1 N N N N N N -2.718 -10.733 21.672 -2.939 1.755  -1.270 H7  A1H4W 28 
A1H4W H8  H6  H 0 1 N N N N N N -2.787 -8.943  21.797 -3.128 1.918  0.492  H8  A1H4W 29 
A1H4W H10 H7  H 0 1 N N N N N N -4.915 -10.880 22.618 -5.508 1.180  0.305  H10 A1H4W 30 
A1H4W H11 H8  H 0 1 N N N N N N -5.081 -9.094  22.714 -5.319 1.016  -1.457 H11 A1H4W 31 
A1H4W H12 H9  H 0 1 N N N N N N -7.271 -10.279 22.813 -7.198 -0.374 -0.631 H12 A1H4W 32 
A1H4W H13 H10 H 0 1 N N N N N N -7.141 -9.179  21.399 -5.896 -1.390 -1.296 H13 A1H4W 33 
A1H4W H14 H11 H 0 1 N N N N N N -6.649 -12.198 21.373 -6.325 -0.755 1.658  H14 A1H4W 34 
A1H4W H15 H12 H 0 1 N N N N N N -8.121 -11.367 20.764 -6.718 -2.296 0.860  H15 A1H4W 35 
A1H4W H16 H13 H 0 1 N N N N N N -6.557 -11.893 18.913 -4.523 -2.422 2.006  H16 A1H4W 36 
A1H4W H17 H14 H 0 1 N N N N N N -6.742 -10.118 19.125 -4.334 -2.586 0.244  H17 A1H4W 37 
A1H4W H18 H15 H 0 1 N N N N N N -4.439 -11.873 20.106 -2.644 -1.031 1.180  H18 A1H4W 38 
A1H4W H19 H16 H 0 1 N N N N N N -4.385 -10.639 18.802 -3.946 -0.016 1.845  H19 A1H4W 39 
A1H4W H1  H17 H 0 1 N N N N N N -0.323 -9.485  11.631 6.524  -2.238 -1.191 H1  A1H4W 40 
A1H4W H6  H18 H 0 1 N N N N N N -2.051 -8.796  19.531 -1.281 -0.157 -0.016 H6  A1H4W 41 
A1H4W H9  H19 H 0 1 N N N N N N -5.772 -8.622  20.001 -2.527 -1.201 -1.298 H9  A1H4W 42 
# 
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 
A1H4W O1  C1  SING N N 1  
A1H4W C1  C2  DOUB Y N 2  
A1H4W C2  C3  SING Y N 3  
A1H4W C3  C4  DOUB Y N 4  
A1H4W C4  C5  SING Y N 5  
A1H4W C5  C6  DOUB Y N 6  
A1H4W C5  C7  SING N N 7  
A1H4W C7  O2  DOUB N N 8  
A1H4W C7  C8  SING N N 9  
A1H4W C8  C9  DOUB N N 10 
A1H4W C9  O3  SING N N 11 
A1H4W C9  C10 SING N N 12 
A1H4W C10 O4  DOUB N N 13 
A1H4W C10 N1  SING N N 14 
A1H4W N1  C11 SING N N 15 
A1H4W C11 C12 SING N N 16 
A1H4W C12 O5  SING N N 17 
A1H4W C12 C13 SING N N 18 
A1H4W C13 C14 SING N N 19 
A1H4W C14 C15 SING N N 20 
A1H4W C15 C16 SING N N 21 
A1H4W C16 C17 SING N N 22 
A1H4W C1  C6  SING Y N 23 
A1H4W C12 C17 SING N N 24 
A1H4W C4  O3  SING N N 25 
A1H4W C2  H2  SING N N 26 
A1H4W C3  H3  SING N N 27 
A1H4W C6  H4  SING N N 28 
A1H4W C8  H5  SING N N 29 
A1H4W C11 H7  SING N N 30 
A1H4W C11 H8  SING N N 31 
A1H4W C13 H10 SING N N 32 
A1H4W C13 H11 SING N N 33 
A1H4W C14 H12 SING N N 34 
A1H4W C14 H13 SING N N 35 
A1H4W C15 H14 SING N N 36 
A1H4W C15 H15 SING N N 37 
A1H4W C16 H16 SING N N 38 
A1H4W C16 H17 SING N N 39 
A1H4W C17 H18 SING N N 40 
A1H4W C17 H19 SING N N 41 
A1H4W O1  H1  SING N N 42 
A1H4W N1  H6  SING N N 43 
A1H4W O5  H9  SING N N 44 
# 
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 
A1H4W InChI            InChI                1.06  "InChI=1S/C17H19NO5/c19-11-4-5-14-12(8-11)13(20)9-15(23-14)16(21)18-10-17(22)6-2-1-3-7-17/h4-5,8-9,19,22H,1-3,6-7,10H2,(H,18,21)" 
A1H4W InChIKey         InChI                1.06  LEGRYHJSBGMPHH-UHFFFAOYSA-N                                                                                                       
A1H4W SMILES_CANONICAL CACTVS               3.385 "Oc1ccc2OC(=CC(=O)c2c1)C(=O)NCC3(O)CCCCC3"                                                                                        
A1H4W SMILES           CACTVS               3.385 "Oc1ccc2OC(=CC(=O)c2c1)C(=O)NCC3(O)CCCCC3"                                                                                        
A1H4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O"                                                                                      
A1H4W SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1O)C(=O)C=C(O2)C(=O)NCC3(CCCCC3)O"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H4W 
_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        "6-oxidanyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H4W "Create component" 2024-02-19 PDBE 
A1H4W "Initial release"  2024-11-06 RCSB 
# 
