data_A1IKS
# 
_chem_comp.id                                    A1IKS 
_chem_comp.name                                  "2-bromanyl-4-[[(3~{R})-3-oxidanyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Br N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        396.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IKS 
_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        9GGA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1IKS C1  C1  C  0 1 N N N N N N -21.303 -21.390 -4.196 4.152  -1.904 -0.414 C1  A1IKS 1  
A1IKS C10 C2  C  0 1 Y N N N N N -26.701 -18.431 -0.573 -4.595 -1.421 -1.500 C10 A1IKS 2  
A1IKS C11 C3  C  0 1 Y N N N N N -25.650 -17.611 -0.929 -4.324 -2.658 -0.950 C11 A1IKS 3  
A1IKS C12 C4  C  0 1 Y N N N N N -24.359 -17.913 -0.505 -3.287 -2.804 -0.046 C12 A1IKS 4  
A1IKS C13 C5  C  0 1 Y N N N N N -24.123 -19.021 0.280  -2.523 -1.711 0.308  C13 A1IKS 5  
A1IKS C14 C6  C  0 1 Y N N N N N -25.183 -19.859 0.614  -2.795 -0.464 -0.244 C14 A1IKS 6  
A1IKS C15 C7  C  0 1 Y N N N N N -22.067 -21.195 -0.496 1.524  0.637  0.430  C15 A1IKS 7  
A1IKS C16 C8  C  0 1 Y N N N N N -21.475 -20.981 -1.720 2.714  0.083  0.003  C16 A1IKS 8  
A1IKS C2  C9  C  0 1 Y N N N N N -21.948 -21.588 -2.882 2.888  -1.305 0.040  C2  A1IKS 9  
A1IKS C3  C10 C  0 1 Y N N N N N -23.062 -22.418 -2.775 1.853  -2.120 0.511  C3  A1IKS 10 
A1IKS C4  C11 C  0 1 Y N N N N N -23.672 -22.631 -1.550 0.670  -1.551 0.934  C4  A1IKS 11 
A1IKS C5  C12 C  0 1 Y N N N N N -23.178 -22.013 -0.410 0.505  -0.177 0.894  C5  A1IKS 12 
A1IKS C6  C13 C  0 1 N N N N N N -26.019 -21.086 2.509  -2.095 1.869  -0.659 C6  A1IKS 13 
A1IKS C7  C14 C  0 1 N N R N N N -27.424 -21.231 1.932  -3.578 2.152  -0.932 C7  A1IKS 14 
A1IKS C8  C15 C  0 1 N N N N N N -27.619 -20.478 0.622  -4.146 1.013  -1.782 C8  A1IKS 15 
A1IKS C9  C16 C  0 1 Y N N N N N -26.492 -19.562 0.207  -3.832 -0.319 -1.152 C9  A1IKS 16 
A1IKS N1  N1  N  0 1 N N N N N N -25.012 -21.028 1.419  -2.012 0.633  0.131  N1  A1IKS 17 
A1IKS O2  O1  O  0 1 N N N N N N -22.948 -22.189 2.173  -1.596 -0.399 2.334  O2  A1IKS 18 
A1IKS O3  O2  O  0 1 N N N N N N -24.736 -23.464 1.057  -0.706 1.878  1.815  O3  A1IKS 19 
A1IKS O4  O3  O  0 1 N N N N N N -27.697 -22.597 1.656  -4.286 2.234  0.306  O4  A1IKS 20 
A1IKS S1  S1  S  0 1 N N N N N N -23.948 -22.276 1.158  -1.007 0.540  1.444  S1  A1IKS 21 
A1IKS BR1 BR1 BR 0 0 N N N N N N -19.970 -19.817 -1.784 4.104  1.197  -0.631 BR1 A1IKS 22 
A1IKS H1  H1  H  0 1 N N N N N N -20.427 -20.759 -4.170 4.950  -1.272 -0.776 H1  A1IKS 23 
A1IKS H4  H4  H  0 1 N N N N N N -27.700 -18.191 -0.905 -5.404 -1.313 -2.208 H4  A1IKS 24 
A1IKS H5  H5  H  0 1 N N N N N N -25.829 -16.736 -1.536 -4.923 -3.513 -1.225 H5  A1IKS 25 
A1IKS H6  H6  H  0 1 N N N N N N -23.537 -17.275 -0.793 -3.076 -3.773 0.383  H6  A1IKS 26 
A1IKS H7  H7  H  0 1 N N N N N N -23.125 -19.237 0.633  -1.714 -1.823 1.014  H7  A1IKS 27 
A1IKS H8  H8  H  0 1 N N N N N N -21.666 -20.727 0.391  1.389  1.708  0.407  H8  A1IKS 28 
A1IKS H9  H9  H  0 1 N N N N N N -23.454 -22.901 -3.658 1.979  -3.192 0.542  H9  A1IKS 29 
A1IKS H10 H10 H  0 1 N N N N N N -24.533 -23.279 -1.482 -0.130 -2.179 1.297  H10 A1IKS 30 
A1IKS H11 H11 H  0 1 N N N N N N -25.803 -21.949 3.156  -1.563 1.742  -1.602 H11 A1IKS 31 
A1IKS H12 H12 H  0 1 N N N N N N -25.965 -20.161 3.101  -1.658 2.696  -0.098 H12 A1IKS 32 
A1IKS H13 H13 H  0 1 N N N N N N -28.145 -20.845 2.668  -3.677 3.093  -1.472 H13 A1IKS 33 
A1IKS H14 H14 H  0 1 N N N N N N -28.530 -19.868 0.717  -5.227 1.125  -1.859 H14 A1IKS 34 
A1IKS H15 H15 H  0 1 N N N N N N -27.758 -21.222 -0.176 -3.708 1.055  -2.780 H15 A1IKS 35 
A1IKS H16 H16 H  0 1 N N N N N N -27.588 -23.109 2.449  -5.232 2.411  0.207  H16 A1IKS 36 
A1IKS O1  O4  O  0 1 N Y N N N N -21.630 -21.880 -5.482 4.301  -3.107 -0.376 O1  A1IKS 37 
# 
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 
A1IKS C1  C2  SING N N 1  
A1IKS C2  C3  DOUB Y N 2  
A1IKS C2  C16 SING Y N 3  
A1IKS C3  C4  SING Y N 4  
A1IKS BR1 C16 SING N N 5  
A1IKS C16 C15 DOUB Y N 6  
A1IKS C4  C5  DOUB Y N 7  
A1IKS C11 C10 DOUB Y N 8  
A1IKS C11 C12 SING Y N 9  
A1IKS C10 C9  SING Y N 10 
A1IKS C12 C13 DOUB Y N 11 
A1IKS C15 C5  SING Y N 12 
A1IKS C5  S1  SING N N 13 
A1IKS C9  C14 DOUB Y N 14 
A1IKS C9  C8  SING N N 15 
A1IKS C13 C14 SING Y N 16 
A1IKS C14 N1  SING N N 17 
A1IKS C8  C7  SING N N 18 
A1IKS O3  S1  DOUB N N 19 
A1IKS S1  N1  SING N N 20 
A1IKS S1  O2  DOUB N N 21 
A1IKS N1  C6  SING N N 22 
A1IKS O4  C7  SING N N 23 
A1IKS C7  C6  SING N N 24 
A1IKS C1  H1  SING N N 25 
A1IKS C10 H4  SING N N 26 
A1IKS C11 H5  SING N N 27 
A1IKS C12 H6  SING N N 28 
A1IKS C13 H7  SING N N 29 
A1IKS C15 H8  SING N N 30 
A1IKS C3  H9  SING N N 31 
A1IKS C4  H10 SING N N 32 
A1IKS C6  H11 SING N N 33 
A1IKS C6  H12 SING N N 34 
A1IKS C7  H13 SING N N 35 
A1IKS C8  H14 SING N N 36 
A1IKS C8  H15 SING N N 37 
A1IKS O4  H16 SING N N 38 
A1IKS C1  O1  DOUB N N 39 
# 
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 
A1IKS InChI            InChI                1.06  "InChI=1S/C16H14BrNO4S/c17-15-8-14(6-5-12(15)10-19)23(21,22)18-9-13(20)7-11-3-1-2-4-16(11)18/h1-6,8,10,13,20H,7,9H2/t13-/m1/s1" 
A1IKS InChIKey         InChI                1.06  DJFVYYBDISBIMS-CYBMUJFWSA-N                                                                                                     
A1IKS SMILES_CANONICAL CACTVS               3.385 "O[C@H]1CN(c2ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3"                                                                             
A1IKS SMILES           CACTVS               3.385 "O[CH]1CN(c2ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3"                                                                              
A1IKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C[C@H](CN2S(=O)(=O)c3ccc(c(c3)Br)C=O)O"                                                                             
A1IKS SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)CC(CN2S(=O)(=O)c3ccc(c(c3)Br)C=O)O"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1IKS 
_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-bromanyl-4-[[(3~{R})-3-oxidanyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IKS "Create component" 2024-08-13 PDBE 
A1IKS "Modify PCM"       2024-09-27 PDBE 
A1IKS "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IKS 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
