data_LO9
# 
_chem_comp.id                                    LO9 
_chem_comp.name                                  "7-[(3,5-dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-07 
_chem_comp.pdbx_modified_date                    2022-11-04 
_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                        308.331 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LO9 
_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        8A9Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
LO9 C4  C1  C 0 1 Y N N 17.655 63.392 47.522 -3.633 0.617  -0.060 C4  LO9 1  
LO9 C14 C2  C 0 1 Y N N 17.910 64.919 41.665 1.845  -0.310 1.236  C14 LO9 2  
LO9 C6  C3  C 0 1 Y N N 16.938 60.974 47.514 -4.307 -1.544 -1.089 C6  LO9 3  
LO9 C7  C4  C 0 1 Y N N 17.171 60.945 45.967 -3.212 -2.184 -0.626 C7  LO9 4  
LO9 C8  C5  C 0 1 Y N N 17.650 62.249 45.369 -2.228 -1.464 0.178  C8  LO9 5  
LO9 C9  C6  C 0 1 Y N N 17.884 63.419 46.109 -2.439 -0.030 0.465  C9  LO9 6  
LO9 C10 C7  C 0 1 Y N N 17.941 62.534 44.070 -1.044 -1.800 0.788  C10 LO9 7  
LO9 C12 C8  C 0 1 Y N N 18.314 64.418 45.283 -1.363 0.369  1.221  C12 LO9 8  
LO9 C13 C9  C 0 1 N N N 18.794 64.783 42.881 0.709  -0.662 2.161  C13 LO9 9  
LO9 N1  N1  N 0 1 Y N N 17.489 63.969 49.625 -5.198 1.951  -0.599 N1  LO9 10 
LO9 C3  C10 C 0 1 Y N N 17.226 62.300 48.183 -4.535 -0.138 -0.815 C3  LO9 11 
LO9 C15 C11 C 0 1 Y N N 18.290 64.911 40.322 2.533  -1.310 0.577  C15 LO9 12 
LO9 C16 C12 C 0 1 Y N N 17.329 65.036 39.318 3.577  -0.987 -0.280 C16 LO9 13 
LO9 C17 C13 C 0 1 Y N N 15.972 65.168 39.624 3.928  0.340  -0.473 C17 LO9 14 
LO9 C18 C14 C 0 1 Y N N 15.596 65.168 40.969 3.236  1.341  0.190  C18 LO9 15 
LO9 C19 C15 C 0 1 Y N N 16.555 65.042 41.976 2.194  1.014  1.045  C19 LO9 16 
LO9 C2  C16 C 0 1 Y N N 17.130 62.723 49.521 -5.578 0.833  -1.150 C2  LO9 17 
LO9 C22 C17 C 0 1 N N N 13.923 65.407 42.733 4.662  2.907  -0.891 C22 LO9 18 
LO9 C23 C18 C 0 1 N N N 17.194 64.193 37.044 5.316  -1.566 -1.793 C23 LO9 19 
LO9 N11 N2  N 0 1 Y N N 18.367 63.888 43.985 -0.545 -0.696 1.403  N11 LO9 20 
LO9 O20 O1  O 0 1 N N N 17.802 65.031 38.020 4.254  -1.971 -0.928 O20 LO9 21 
LO9 O21 O2  O 0 1 N N N 14.274 65.289 41.354 3.579  2.643  0.003  O21 LO9 22 
LO9 O5  O3  O 0 1 Y N N 17.827 64.445 48.382 -4.149 1.855  -0.006 O5  LO9 23 
LO9 H1  H1  H 0 1 N N N 16.596 60.110 48.064 -5.029 -2.092 -1.677 H1  LO9 24 
LO9 H2  H2  H 0 1 N N N 17.002 60.060 45.371 -3.066 -3.231 -0.844 H2  LO9 25 
LO9 H3  H3  H 0 1 N N N 17.861 61.846 43.241 -0.583 -2.776 0.773  H3  LO9 26 
LO9 H4  H4  H 0 1 N N N 18.566 65.427 45.574 -1.198 1.364  1.606  H4  LO9 27 
LO9 H5  H5  H 0 1 N N N 19.771 64.419 42.530 0.891  -1.641 2.605  H5  LO9 28 
LO9 H6  H6  H 0 1 N N N 18.910 65.790 43.309 0.636  0.086  2.950  H6  LO9 29 
LO9 H7  H7  H 0 1 N N N 19.332 64.808 40.059 2.260  -2.343 0.728  H7  LO9 30 
LO9 H8  H8  H 0 1 N N N 15.234 65.267 38.842 4.740  0.593  -1.139 H8  LO9 31 
LO9 H9  H9  H 0 1 N N N 16.244 65.040 43.010 1.651  1.794  1.559  H9  LO9 32 
LO9 H10 H10 H 0 1 N N N 16.805 62.103 50.343 -6.472 0.660  -1.730 H10 LO9 33 
LO9 H11 H11 H 0 1 N N N 12.830 65.492 42.828 4.831  3.982  -0.950 H11 LO9 34 
LO9 H12 H12 H 0 1 N N N 14.270 64.516 43.277 5.563  2.417  -0.524 H12 LO9 35 
LO9 H13 H13 H 0 1 N N N 14.399 66.304 43.157 4.417  2.523  -1.882 H13 LO9 36 
LO9 H14 H14 H 0 1 N N N 17.703 64.325 36.078 4.921  -0.919 -2.576 H14 LO9 37 
LO9 H15 H15 H 0 1 N N N 17.276 63.143 37.361 6.067  -1.025 -1.218 H15 LO9 38 
LO9 H16 H16 H 0 1 N N N 16.133 64.463 36.939 5.772  -2.447 -2.246 H16 LO9 39 
# 
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 
LO9 C23 O20 SING N N 1  
LO9 O20 C16 SING N N 2  
LO9 C16 C17 DOUB Y N 3  
LO9 C16 C15 SING Y N 4  
LO9 C17 C18 SING Y N 5  
LO9 C15 C14 DOUB Y N 6  
LO9 C18 O21 SING N N 7  
LO9 C18 C19 DOUB Y N 8  
LO9 O21 C22 SING N N 9  
LO9 C14 C19 SING Y N 10 
LO9 C14 C13 SING N N 11 
LO9 C13 N11 SING N N 12 
LO9 N11 C10 SING Y N 13 
LO9 N11 C12 SING Y N 14 
LO9 C10 C8  DOUB Y N 15 
LO9 C12 C9  DOUB Y N 16 
LO9 C8  C7  SING Y N 17 
LO9 C8  C9  SING Y N 18 
LO9 C7  C6  DOUB Y N 19 
LO9 C9  C4  SING Y N 20 
LO9 C6  C3  SING Y N 21 
LO9 C4  C3  DOUB Y N 22 
LO9 C4  O5  SING Y N 23 
LO9 C3  C2  SING Y N 24 
LO9 O5  N1  SING Y N 25 
LO9 C2  N1  DOUB Y N 26 
LO9 C6  H1  SING N N 27 
LO9 C7  H2  SING N N 28 
LO9 C10 H3  SING N N 29 
LO9 C12 H4  SING N N 30 
LO9 C13 H5  SING N N 31 
LO9 C13 H6  SING N N 32 
LO9 C15 H7  SING N N 33 
LO9 C17 H8  SING N N 34 
LO9 C19 H9  SING N N 35 
LO9 C2  H10 SING N N 36 
LO9 C22 H11 SING N N 37 
LO9 C22 H12 SING N N 38 
LO9 C22 H13 SING N N 39 
LO9 C23 H14 SING N N 40 
LO9 C23 H15 SING N N 41 
LO9 C23 H16 SING N N 42 
# 
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 
LO9 InChI            InChI                1.06  "InChI=1S/C18H16N2O3/c1-21-15-5-12(6-16(7-15)22-2)9-20-10-14-4-3-13-8-19-23-18(13)17(14)11-20/h3-8,10-11H,9H2,1-2H3" 
LO9 InChIKey         InChI                1.06  GVTUEXALHVXNOH-UHFFFAOYSA-N                                                                                          
LO9 SMILES_CANONICAL CACTVS               3.385 "COc1cc(Cn2cc3ccc4cnoc4c3c2)cc(OC)c1"                                                                                
LO9 SMILES           CACTVS               3.385 "COc1cc(Cn2cc3ccc4cnoc4c3c2)cc(OC)c1"                                                                                
LO9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)Cn2cc3ccc4cnoc4c3c2"                                                                                
LO9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1)OC)Cn2cc3ccc4cnoc4c3c2"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           LO9 
_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        "7-[(3,5-dimethoxyphenyl)methyl]pyrrolo[3,4-g][1,2]benzoxazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LO9 "Create component"  2022-07-07 PDBE 
LO9 "Modify descriptor" 2022-08-22 RCSB 
LO9 "Initial release"   2022-11-09 RCSB 
# 
