data_BR1
# 
_chem_comp.id                                    BR1 
_chem_comp.name                                  "(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 Br N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-14 
_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                        429.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BR1 
_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        4J5P 
_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 
BR1 C18 C18 C  0 1 Y N N N N N 50.845 -14.436 -35.300 4.601   0.597  -1.564 C18 BR1 1  
BR1 C19 C19 C  0 1 Y N N N N N 50.367 -13.114 -35.378 5.805   -0.084 -1.576 C19 BR1 2  
BR1 C20 C20 C  0 1 Y N N N N N 51.189 -12.118 -34.839 6.022   -1.065 -0.617 C20 BR1 3  
BR1 C21 C21 C  0 1 N N N N N N 50.878 -10.671 -34.921 7.320   -1.830 -0.594 C21 BR1 4  
BR1 C22 C22 C  0 1 Y N N N N N 52.429 -12.441 -34.213 5.038   -1.332 0.316  C22 BR1 5  
BR1 N2  N2  N  0 1 Y N N N N N 52.879 -13.701 -34.143 3.899   -0.670 0.307  N2  BR1 6  
BR1 C17 C17 C  0 1 Y N N N N N 52.080 -14.684 -34.658 3.651   0.276  -0.593 C17 BR1 7  
BR1 C16 C16 C  0 1 Y N N N N N 52.593 -16.014 -34.578 2.362   0.997  -0.562 C16 BR1 8  
BR1 O2  O2  O  0 1 Y N N N N N 51.934 -17.090 -35.028 1.391   0.871  0.369  O2  BR1 9  
BR1 C15 C15 C  0 1 Y N N N N N 53.850 -16.345 -34.127 1.928   1.919  -1.460 C15 BR1 10 
BR1 N1  N1  N  0 1 Y N N N N N 53.951 -17.710 -34.265 0.714   2.326  -1.065 N1  BR1 11 
BR1 C14 C14 C  0 1 Y N N N N N 52.805 -18.134 -34.807 0.393   1.697  0.031  C14 BR1 12 
BR1 C1  C1  C  0 1 N N S N N N 52.456 -19.564 -35.140 -0.893  1.875  0.797  C1  BR1 13 
BR1 O1  O1  O  0 1 N N N N N N 52.737 -20.415 -34.026 -1.191  3.268  0.911  O1  BR1 14 
BR1 C2  C2  C  0 1 N N N N N N 50.928 -19.574 -35.509 -2.030  1.170  0.054  C2  BR1 15 
BR1 C3  C3  C  0 1 N N N N N N 50.419 -21.008 -35.866 -3.309  1.244  0.892  C3  BR1 16 
BR1 C4  C4  C  0 1 N N N N N N 48.923 -20.869 -36.223 -4.446  0.539  0.150  C4  BR1 17 
BR1 C5  C5  C  0 1 N N N N N N 48.094 -20.886 -34.947 -5.724  0.612  0.987  C5  BR1 18 
BR1 C6  C6  C  0 1 N N N N N N 46.645 -20.988 -35.431 -6.861  -0.093 0.245  C6  BR1 19 
BR1 C7  C7  C  0 1 N N N N N N 45.855 -21.379 -34.174 -8.139  -0.020 1.082  C7  BR1 20 
BR1 C8  C8  C  0 1 Y N N N N N 44.450 -21.094 -34.220 -9.260  -0.714 0.351  C8  BR1 21 
BR1 C9  C9  C  0 1 Y N N N N N 43.717 -20.747 -35.368 -10.060 -0.002 -0.522 C9  BR1 22 
BR1 C10 C10 C  0 1 Y N N N N N 42.351 -20.446 -35.272 -11.088 -0.639 -1.193 C10 BR1 23 
BR1 C11 C11 C  0 1 Y N N N N N 41.682 -20.476 -34.045 -11.314 -1.988 -0.990 C11 BR1 24 
BR1 C12 C12 C  0 1 Y N N N N N 42.398 -20.829 -32.900 -10.513 -2.700 -0.117 C12 BR1 25 
BR1 C13 C13 C  0 1 Y N N N N N 43.757 -21.145 -32.995 -9.483  -2.064 0.550  C13 BR1 26 
BR1 H1  H1  H  0 1 N N N N N N 50.276 -15.250 -35.725 4.401   1.368  -2.293 H1  BR1 27 
BR1 H2  H2  H  0 1 N N N N N N 49.415 -12.881 -35.831 6.559   0.142  -2.316 H2  BR1 28 
BR1 H3  H3  H  0 1 N N N N N N 51.725 -10.084 -34.537 7.144   -2.831 -0.199 H3  BR1 29 
BR1 H4  H4  H  0 1 N N N N N N 50.680 -10.389 -35.966 7.717   -1.904 -1.606 H4  BR1 30 
BR1 H6  H6  H  0 1 N N N N N N 53.022 -11.647 -33.783 5.205   -2.094 1.062  H6  BR1 31 
BR1 H7  H7  H  0 1 N N N N N N 54.602 -15.672 -33.744 2.464   2.261  -2.333 H7  BR1 32 
BR1 H8  H8  H  0 1 N N N N N N 53.031 -19.883 -36.022 -0.786  1.444  1.792  H8  BR1 33 
BR1 H9  H9  H  0 1 N N N N N N 53.666 -20.385 -33.831 -1.299  3.718  0.062  H9  BR1 34 
BR1 H10 H10 H  0 1 N N N N N N 50.768 -18.915 -36.375 -2.196  1.660  -0.905 H10 BR1 35 
BR1 H11 H11 H  0 1 N N N N N N 50.353 -19.197 -34.650 -1.764  0.126  -0.111 H11 BR1 36 
BR1 H12 H12 H  0 1 N N N N N N 50.543 -21.680 -35.004 -3.143  0.754  1.852  H12 BR1 37 
BR1 H13 H13 H  0 1 N N N N N N 50.979 -21.407 -36.725 -3.575  2.288  1.058  H13 BR1 38 
BR1 H14 H14 H  0 1 N N N N N N 48.759 -19.920 -36.754 -4.612  1.028  -0.810 H14 BR1 39 
BR1 H15 H15 H  0 1 N N N N N N 48.620 -21.707 -36.868 -4.179  -0.505 -0.016 H15 BR1 40 
BR1 H16 H16 H  0 1 N N N N N N 48.358 -21.753 -34.324 -5.558  0.123  1.947  H16 BR1 41 
BR1 H17 H17 H  0 1 N N N N N N 48.247 -19.961 -34.372 -5.990  1.656  1.153  H17 BR1 42 
BR1 H18 H18 H  0 1 N N N N N N 46.297 -20.022 -35.826 -7.027  0.396  -0.715 H18 BR1 43 
BR1 H19 H19 H  0 1 N N N N N N 46.547 -21.759 -36.209 -6.595  -1.137 0.079  H19 BR1 44 
BR1 H20 H20 H  0 1 N N N N N N 45.977 -22.461 -34.019 -7.974  -0.509 2.042  H20 BR1 45 
BR1 H21 H21 H  0 1 N N N N N N 46.284 -20.835 -33.320 -8.406  1.024  1.248  H21 BR1 46 
BR1 H22 H22 H  0 1 N N N N N N 44.209 -20.712 -36.329 -9.884  1.051  -0.681 H22 BR1 47 
BR1 H23 H23 H  0 1 N N N N N N 41.804 -20.185 -36.166 -11.714 -0.083 -1.875 H23 BR1 48 
BR1 H24 H24 H  0 1 N N N N N N 40.632 -20.231 -33.984 -12.117 -2.485 -1.514 H24 BR1 49 
BR1 H25 H25 H  0 1 N N N N N N 41.903 -20.858 -31.941 -10.690 -3.753 0.041  H25 BR1 50 
BR1 H26 H26 H  0 1 N N N N N N 44.291 -21.437 -32.103 -8.854  -2.621 1.229  H26 BR1 51 
BR1 BR1 BR1 BR 0 0 N Y N N N N ?      ?       ?       8.614   -0.892 0.551  BR1 BR1 52 
# 
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 
BR1 C4  C3  SING N N 1  
BR1 C4  C5  SING N N 2  
BR1 C3  C2  SING N N 3  
BR1 C2  C1  SING N N 4  
BR1 C6  C5  SING N N 5  
BR1 C6  C7  SING N N 6  
BR1 C19 C18 DOUB Y N 7  
BR1 C19 C20 SING Y N 8  
BR1 C9  C10 DOUB Y N 9  
BR1 C9  C8  SING Y N 10 
BR1 C18 C17 SING Y N 11 
BR1 C10 C11 SING Y N 12 
BR1 C1  C14 SING N N 13 
BR1 C1  O1  SING N N 14 
BR1 O2  C14 SING Y N 15 
BR1 O2  C16 SING Y N 16 
BR1 C21 C20 SING N N 17 
BR1 C20 C22 DOUB Y N 18 
BR1 C14 N1  DOUB Y N 19 
BR1 C17 C16 SING N N 20 
BR1 C17 N2  DOUB Y N 21 
BR1 C16 C15 DOUB Y N 22 
BR1 N1  C15 SING Y N 23 
BR1 C8  C7  SING N N 24 
BR1 C8  C13 DOUB Y N 25 
BR1 C22 N2  SING Y N 26 
BR1 C11 C12 DOUB Y N 27 
BR1 C13 C12 SING Y N 28 
BR1 C18 H1  SING N N 29 
BR1 C19 H2  SING N N 30 
BR1 C21 H3  SING N N 31 
BR1 C21 H4  SING N N 32 
BR1 C22 H6  SING N N 33 
BR1 C15 H7  SING N N 34 
BR1 C1  H8  SING N N 35 
BR1 O1  H9  SING N N 36 
BR1 C2  H10 SING N N 37 
BR1 C2  H11 SING N N 38 
BR1 C3  H12 SING N N 39 
BR1 C3  H13 SING N N 40 
BR1 C4  H14 SING N N 41 
BR1 C4  H15 SING N N 42 
BR1 C5  H16 SING N N 43 
BR1 C5  H17 SING N N 44 
BR1 C6  H18 SING N N 45 
BR1 C6  H19 SING N N 46 
BR1 C7  H20 SING N N 47 
BR1 C7  H21 SING N N 48 
BR1 C9  H22 SING N N 49 
BR1 C10 H23 SING N N 50 
BR1 C11 H24 SING N N 51 
BR1 C12 H25 SING N N 52 
BR1 C13 H26 SING N N 53 
BR1 C21 BR1 SING N N 54 
# 
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 
BR1 SMILES           ACDLabs              12.01 "BrCc1ccc(nc1)c2oc(nc2)C(O)CCCCCCc3ccccc3"                                                                                                                            
BR1 InChI            InChI                1.03  "InChI=1S/C22H25BrN2O2/c23-14-18-12-13-19(24-15-18)21-16-25-22(27-21)20(26)11-7-2-1-4-8-17-9-5-3-6-10-17/h3,5-6,9-10,12-13,15-16,20,26H,1-2,4,7-8,11,14H2/t20-/m0/s1" 
BR1 InChIKey         InChI                1.03  LMYCIAKTMGFSLZ-FQEVSTJZSA-N                                                                                                                                           
BR1 SMILES_CANONICAL CACTVS               3.370 "O[C@@H](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3"                                                                                                                       
BR1 SMILES           CACTVS               3.370 "O[CH](CCCCCCc1ccccc1)c2oc(cn2)c3ccc(CBr)cn3"                                                                                                                         
BR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCCCC[C@@H](c2ncc(o2)c3ccc(cn3)CBr)O"                                                                                                                     
BR1 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccc(cn3)CBr)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 
BR1 "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol"  
BR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1S)-1-[5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl]-7-phenyl-heptan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
BR1 "Create component" 2013-02-14 RCSB 
BR1 "Initial release"  2013-05-01 RCSB 
BR1 "Modify synonyms"  2021-03-13 RCSB 
BR1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      BR1 
_pdbx_chem_comp_synonyms.name         "1-(5-(5-(bromomethyl)pyridin-2-yl)-7-phenylheptan-1-one, bound form" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_pcm.pcm_id 
_pdbx_chem_comp_pcm.comp_id 
_pdbx_chem_comp_pcm.modified_residue_id 
_pdbx_chem_comp_pcm.type 
_pdbx_chem_comp_pcm.category 
_pdbx_chem_comp_pcm.position 
_pdbx_chem_comp_pcm.polypeptide_position 
_pdbx_chem_comp_pcm.comp_id_linking_atom 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 
1 BR1 CYS None Lipid/lipid-like "Amino-acid side chain" "Any position" C21 SG ? ? 
2 BR1 SER None Lipid/lipid-like "Amino-acid side chain" "Any position" C1  OG ? ? 
# 
