data_31J
# 
_chem_comp.id                                    31J 
_chem_comp.name                                  "7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-05-19 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        322.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     31J 
_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        4PL3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
31J C21 C1  C 0 1 Y N N N N N 62.734 43.123 1.334  -2.102 -1.026 0.067  C21 31J 1  
31J C23 C2  C 0 1 N N N N N N 61.847 42.519 -0.815 0.134  -1.651 0.426  C23 31J 2  
31J C01 C3  C 0 1 N N N N N N 67.851 45.629 -3.921 8.263  0.020  0.326  C01 31J 3  
31J O02 O1  O 0 1 N N N N N N 66.525 45.336 -3.483 6.919  -0.173 -0.119 O02 31J 4  
31J C03 C4  C 0 1 N N N N N N 65.525 45.581 -4.468 6.368  0.951  -0.807 C03 31J 5  
31J C04 C5  C 0 1 N N N N N N 64.388 44.589 -4.308 4.933  0.634  -1.235 C04 31J 6  
31J O05 O2  O 0 1 N N N N N N 63.276 45.115 -3.579 4.117  0.463  -0.075 O05 31J 7  
31J C06 C6  C 0 1 N N N N N N 62.197 44.167 -3.616 2.750  0.162  -0.364 C06 31J 8  
31J C07 C7  C 0 1 N N N N N N 61.131 44.377 -2.536 1.975  0.002  0.945  C07 31J 9  
31J C08 C8  C 0 1 N N N N N N 61.674 43.941 -1.197 0.534  -0.316 0.639  C08 31J 10 
31J C09 C9  C 0 1 N N N N N N 62.077 44.961 -0.220 -0.383 0.683  0.563  C09 31J 11 
31J C10 C10 C 0 1 N N N N N N 61.941 46.422 -0.545 0.018  2.120  0.781  C10 31J 12 
31J C11 C11 C 0 1 Y N N N N N 62.617 44.490 1.078  -1.771 0.328  0.263  C11 31J 13 
31J C12 C12 C 0 1 Y N N N N N 63.001 45.427 2.025  -2.763 1.312  0.171  C12 31J 14 
31J C13 C13 C 0 1 Y N N N N N 63.511 45.002 3.245  -4.061 0.948  -0.114 C13 31J 15 
31J O14 O3  O 0 1 N N N N N N 63.881 45.955 4.166  -5.028 1.900  -0.205 O14 31J 16 
31J C15 C14 C 0 1 N N N N N N 63.432 47.306 4.002  -4.626 3.255  0.004  C15 31J 17 
31J C16 C15 C 0 1 Y N N N N N 63.634 43.638 3.506  -4.387 -0.398 -0.308 C16 31J 18 
31J O17 O4  O 0 1 N N N N N N 64.126 43.172 4.688  -5.669 -0.747 -0.589 O17 31J 19 
31J C18 C16 C 0 1 Y N N N N N 63.248 42.710 2.560  -3.413 -1.376 -0.218 C18 31J 20 
31J C19 C17 C 0 1 N N N N N N 63.393 41.277 2.914  -3.777 -2.823 -0.430 C19 31J 21 
31J O22 O5  O 0 1 N N N N N N 62.359 42.178 0.409  -1.140 -1.971 0.152  O22 31J 22 
31J O24 O6  O 0 1 N N N N N N 61.519 41.629 -1.614 0.967  -2.537 0.492  O24 31J 23 
31J H1  H1  H 0 1 N N N N N N 68.562 45.415 -3.109 8.301  0.868  1.011  H1  31J 24 
31J H2  H2  H 0 1 N N N N N N 68.094 45.006 -4.795 8.609  -0.877 0.839  H2  31J 25 
31J H3  H3  H 0 1 N N N N N N 67.919 46.691 -4.198 8.905  0.218  -0.532 H3  31J 26 
31J H4  H4  H 0 1 N N N N N N 65.966 45.472 -5.470 6.366  1.818  -0.146 H4  31J 27 
31J H5  H5  H 0 1 N N N N N N 65.137 46.603 -4.347 6.970  1.168  -1.689 H5  31J 28 
31J H6  H6  H 0 1 N N N N N N 64.040 44.292 -5.309 4.543  1.455  -1.836 H6  31J 29 
31J H7  H7  H 0 1 N N N N N N 64.768 43.705 -3.775 4.924  -0.284 -1.823 H7  31J 30 
31J H8  H8  H 0 1 N N N N N N 61.709 44.240 -4.599 2.315  0.973  -0.948 H8  31J 31 
31J H9  H9  H 0 1 N N N N N N 62.620 43.159 -3.490 2.696  -0.765 -0.935 H9  31J 32 
31J H10 H10 H 0 1 N N N N N N 60.860 45.442 -2.492 2.410  -0.809 1.528  H10 31J 33 
31J H11 H11 H 0 1 N N N N N N 60.239 43.781 -2.781 2.029  0.929  1.515  H11 31J 34 
31J H12 H12 H 0 1 N N N N N N 62.293 47.022 0.307  1.100  2.181  0.896  H12 31J 35 
31J H13 H13 H 0 1 N N N N N N 62.545 46.658 -1.433 -0.291 2.717  -0.076 H13 31J 36 
31J H14 H14 H 0 1 N N N N N N 60.885 46.656 -0.747 -0.465 2.499  1.682  H14 31J 37 
31J H15 H15 H 0 1 N N N N N N 62.904 46.482 1.815  -2.511 2.352  0.321  H15 31J 38 
31J H16 H16 H 0 1 N N N N N N 63.821 47.925 4.824  -5.491 3.911  -0.097 H16 31J 39 
31J H17 H17 H 0 1 N N N N N N 63.798 47.700 3.042  -4.207 3.359  1.005  H17 31J 40 
31J H18 H18 H 0 1 N N N N N N 62.332 47.331 4.013  -3.874 3.530  -0.735 H18 31J 41 
31J H19 H19 H 0 1 N N N N N N 64.353 43.905 5.248  -5.875 -0.763 -1.533 H19 31J 42 
31J H20 H20 H 0 1 N N N N N N 64.387 40.921 2.605  -4.057 -3.271 0.523  H20 31J 43 
31J H21 H21 H 0 1 N N N N N N 63.281 41.155 4.002  -4.617 -2.889 -1.122 H21 31J 44 
31J H22 H22 H 0 1 N N N N N N 62.618 40.692 2.398  -2.922 -3.356 -0.845 H22 31J 45 
# 
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 
31J C03 C04 SING N N 1  
31J C03 O02 SING N N 2  
31J C04 O05 SING N N 3  
31J C01 O02 SING N N 4  
31J C06 O05 SING N N 5  
31J C06 C07 SING N N 6  
31J C07 C08 SING N N 7  
31J O24 C23 DOUB N N 8  
31J C08 C23 SING N N 9  
31J C08 C09 DOUB N N 10 
31J C23 O22 SING N N 11 
31J C10 C09 SING N N 12 
31J C09 C11 SING N N 13 
31J O22 C21 SING N N 14 
31J C11 C21 DOUB Y N 15 
31J C11 C12 SING Y N 16 
31J C21 C18 SING Y N 17 
31J C12 C13 DOUB Y N 18 
31J C18 C19 SING N N 19 
31J C18 C16 DOUB Y N 20 
31J C13 C16 SING Y N 21 
31J C13 O14 SING N N 22 
31J C16 O17 SING N N 23 
31J C15 O14 SING N N 24 
31J C01 H1  SING N N 25 
31J C01 H2  SING N N 26 
31J C01 H3  SING N N 27 
31J C03 H4  SING N N 28 
31J C03 H5  SING N N 29 
31J C04 H6  SING N N 30 
31J C04 H7  SING N N 31 
31J C06 H8  SING N N 32 
31J C06 H9  SING N N 33 
31J C07 H10 SING N N 34 
31J C07 H11 SING N N 35 
31J C10 H12 SING N N 36 
31J C10 H13 SING N N 37 
31J C10 H14 SING N N 38 
31J C12 H15 SING N N 39 
31J C15 H16 SING N N 40 
31J C15 H17 SING N N 41 
31J C15 H18 SING N N 42 
31J O17 H19 SING N N 43 
31J C19 H20 SING N N 44 
31J C19 H21 SING N N 45 
31J C19 H22 SING N N 46 
# 
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 
31J SMILES           ACDLabs              12.01 "O=C2Oc1c(c(O)c(OC)cc1C(=C2CCOCCOC)C)C"                                                                   
31J InChI            InChI                1.03  "InChI=1S/C17H22O6/c1-10-12(5-6-22-8-7-20-3)17(19)23-16-11(2)15(18)14(21-4)9-13(10)16/h9,18H,5-8H2,1-4H3" 
31J InChIKey         InChI                1.03  CREFVEORJKJSQY-UHFFFAOYSA-N                                                                               
31J SMILES_CANONICAL CACTVS               3.385 "COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O"                                                                   
31J SMILES           CACTVS               3.385 "COCCOCCC1=C(C)c2cc(OC)c(O)c(C)c2OC1=O"                                                                   
31J SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O"                                                                   
31J SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1c(c(cc2c1OC(=O)C(=C2C)CCOCCOC)OC)O"                                                                   
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
31J "SYSTEMATIC NAME" ACDLabs              12.01 "7-hydroxy-6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-2H-chromen-2-one" 
31J "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-methoxy-3-[2-(2-methoxyethoxy)ethyl]-4,8-dimethyl-7-oxidanyl-chromen-2-one"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
31J "Create component"  2014-05-19 RCSB 
31J "Initial release"   2014-09-03 RCSB 
31J "Modify descriptor" 2014-09-05 RCSB 
31J "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            31J 
_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               C19 
_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      ? 
# 
