data_OL1
# 
_chem_comp.id                                    OL1 
_chem_comp.name                                  "7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-05-19 
_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                        352.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OL1 
_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        2WJ2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_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 
OL1 O14  O14  O 0 1 N N N N N N 26.387 -44.229 41.044 -1.299 2.744  -0.334 O14  OL1 1  
OL1 C13  C13  C 0 1 N N N N N N 27.191 -44.891 42.006 -1.461 1.425  0.193  C13  OL1 2  
OL1 C15  C15  C 0 1 Y N N N N N 28.654 -44.678 41.615 -2.727 0.817  -0.355 C15  OL1 3  
OL1 O19  O19  O 0 1 Y N N N N N 29.477 -45.550 40.998 -3.768 0.399  0.376  O19  OL1 4  
OL1 C18  C18  C 0 1 Y N N N N N 30.674 -44.905 40.830 -4.702 -0.080 -0.476 C18  OL1 5  
OL1 C20  C20  C 0 1 Y N N N N N 31.809 -45.474 40.236 -6.017 -0.647 -0.113 C20  OL1 6  
OL1 C25  C25  C 0 1 Y N N N N N 31.939 -46.857 40.176 -6.831 -1.198 -1.104 C25  OL1 7  
OL1 C24  C24  C 0 1 Y N N N N N 33.074 -47.417 39.569 -8.059 -1.724 -0.748 C24  OL1 8  
OL1 C23  C23  C 0 1 Y N N N N N 34.060 -46.581 39.037 -8.436 -1.684 0.588  C23  OL1 9  
OL1 C22  C22  C 0 1 Y N N N N N 33.875 -45.197 39.126 -7.581 -1.123 1.518  C22  OL1 10 
OL1 N21  N21  N 0 1 Y N N N N N 32.791 -44.695 39.715 -6.413 -0.633 1.155  N21  OL1 11 
OL1 C17  C17  C 0 1 Y N N N N N 30.536 -43.680 41.314 -4.199 0.059  -1.730 C17  OL1 12 
OL1 N16  N16  N 0 1 Y N N N N N 29.304 -43.543 41.798 -2.985 0.618  -1.618 N16  OL1 13 
OL1 C12  C12  C 0 1 N N N N N N 26.877 -46.381 41.985 -0.264 0.563  -0.212 C12  OL1 14 
OL1 C11  C11  C 0 1 N N N N N N 25.439 -46.740 42.383 1.020  1.181  0.345  C11  OL1 15 
OL1 C10  C10  C 0 1 N N N N N N 25.205 -48.253 42.413 2.218  0.319  -0.060 C10  OL1 16 
OL1 C9   C9   C 0 1 N N N N N N 24.922 -48.711 40.997 3.502  0.937  0.496  C9   OL1 17 
OL1 C8   C8   C 0 1 N N N N N N 24.906 -50.232 40.839 4.700  0.075  0.091  C8   OL1 18 
OL1 C7   C7   C 0 1 N N N N N N 24.465 -50.476 39.403 5.984  0.692  0.648  C7   OL1 19 
OL1 C3   C3   C 0 1 Y N N N N N 24.481 -51.922 38.930 7.164  -0.157 0.249  C3   OL1 20 
OL1 C2   C2   C 0 1 Y N N N N N 24.934 -52.962 39.747 7.829  0.098  -0.936 C2   OL1 21 
OL1 C4   C4   C 0 1 Y N N N N N 24.009 -52.193 37.637 7.583  -1.186 1.070  C4   OL1 22 
OL1 C5   C5   C 0 1 Y N N N N N 24.011 -53.500 37.162 8.665  -1.965 0.704  C5   OL1 23 
OL1 C6   C6   C 0 1 Y N N N N N 24.467 -54.554 37.981 9.327  -1.714 -0.483 C6   OL1 24 
OL1 C1   C1   C 0 1 Y N N N N N 24.944 -54.275 39.262 8.911  -0.681 -1.302 C1   OL1 25 
OL1 OXT  OXT  O 0 1 N Y N N N N 26.952 -44.275 43.260 -1.542 1.488  1.619  OXT  OL1 26 
OL1 HXT  HXT  H 0 1 N N N N N N 26.899 -44.941 43.935 -1.653 0.628  2.045  HXT  OL1 27 
OL1 H14  H14  H 0 1 N N N N N N 25.520 -44.081 41.403 -1.237 2.777  -1.298 H14  OL1 28 
OL1 H121 H121 H 0 0 N N N N N N 27.042 -46.744 40.960 -0.387 -0.442 0.190  H121 OL1 29 
OL1 H122 H122 H 0 0 N N N N N N 27.535 -46.850 42.731 -0.202 0.515  -1.299 H122 OL1 30 
OL1 H17  H17  H 0 1 N N N N N N 31.299 -42.916 41.316 -4.688 -0.225 -2.650 H17  OL1 31 
OL1 H25  H25  H 0 1 N N N N N N 31.173 -47.495 40.593 -6.507 -1.213 -2.134 H25  OL1 32 
OL1 H24  H24  H 0 1 N N N N N N 33.185 -48.490 39.513 -8.711 -2.157 -1.492 H24  OL1 33 
OL1 H23  H23  H 0 1 N N N N N N 34.942 -46.993 38.569 -9.389 -2.086 0.897  H23  OL1 34 
OL1 H22  H22  H 0 1 N N N N N N 34.618 -44.530 38.714 -7.872 -1.091 2.557  H22  OL1 35 
OL1 H111 H111 H 0 0 N N N N N N 25.243 -46.336 43.387 1.144  2.187  -0.057 H111 OL1 36 
OL1 H112 H112 H 0 0 N N N N N N 24.762 -46.308 41.631 0.959  1.229  1.432  H112 OL1 37 
OL1 H101 H101 H 0 0 N N N N N N 26.099 -48.764 42.801 2.094  -0.687 0.342  H101 OL1 38 
OL1 H102 H102 H 0 0 N N N N N N 24.356 -48.495 43.069 2.280  0.271  -1.147 H102 OL1 39 
OL1 H91C H91C H 0 0 N N N N N N 23.934 -48.326 40.703 3.626  1.942  0.095  H91C OL1 40 
OL1 H92C H92C H 0 0 N N N N N N 25.734 -48.326 40.362 3.441  0.985  1.584  H92C OL1 41 
OL1 H81C H81C H 0 0 N N N N N N 25.904 -50.657 41.022 4.576  -0.931 0.493  H81C OL1 42 
OL1 H82C H82C H 0 0 N N N N N N 24.232 -50.713 41.563 4.761  0.026  -0.996 H82C OL1 43 
OL1 H71C H71C H 0 0 N N N N N N 23.430 -50.115 39.314 6.108  1.698  0.246  H71C OL1 44 
OL1 H72C H72C H 0 0 N N N N N N 25.197 -49.949 38.773 5.923  0.740  1.735  H72C OL1 45 
OL1 H2   H2   H 0 1 N N N N N N 25.275 -52.753 40.750 7.504  0.905  -1.575 H2   OL1 46 
OL1 H4   H4   H 0 1 N N N N N N 23.646 -51.390 37.013 7.067  -1.382 1.998  H4   OL1 47 
OL1 H1   H1   H 0 1 N N N N N N 25.322 -55.075 39.882 9.431  -0.482 -2.227 H1   OL1 48 
OL1 H5   H5   H 0 1 N N N N N N 23.662 -53.709 36.162 8.994  -2.769 1.346  H5   OL1 49 
OL1 H6   H6   H 0 1 N N N N N N 24.447 -55.571 37.618 10.173 -2.323 -0.769 H6   OL1 50 
# 
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 
OL1 O14 C13  SING N N 1  
OL1 C13 C15  SING N N 2  
OL1 C13 C12  SING N N 3  
OL1 C13 OXT  SING N N 4  
OL1 OXT HXT  SING N N 5  
OL1 C15 O19  SING Y N 6  
OL1 C15 N16  DOUB Y N 7  
OL1 O19 C18  SING Y N 8  
OL1 C18 C20  SING Y N 9  
OL1 C18 C17  DOUB Y N 10 
OL1 C20 C25  SING Y N 11 
OL1 C20 N21  DOUB Y N 12 
OL1 C25 C24  DOUB Y N 13 
OL1 C24 C23  SING Y N 14 
OL1 C23 C22  DOUB Y N 15 
OL1 C22 N21  SING Y N 16 
OL1 C17 N16  SING Y N 17 
OL1 C12 C11  SING N N 18 
OL1 C11 C10  SING N N 19 
OL1 C10 C9   SING N N 20 
OL1 C9  C8   SING N N 21 
OL1 C8  C7   SING N N 22 
OL1 C7  C3   SING N N 23 
OL1 C3  C2   SING Y N 24 
OL1 C3  C4   DOUB Y N 25 
OL1 C2  C1   DOUB Y N 26 
OL1 C4  C5   SING Y N 27 
OL1 C5  C6   DOUB Y N 28 
OL1 C6  C1   SING Y N 29 
OL1 O14 H14  SING N N 30 
OL1 C12 H121 SING N N 31 
OL1 C12 H122 SING N N 32 
OL1 C17 H17  SING N N 33 
OL1 C25 H25  SING N N 34 
OL1 C24 H24  SING N N 35 
OL1 C23 H23  SING N N 36 
OL1 C22 H22  SING N N 37 
OL1 C11 H111 SING N N 38 
OL1 C11 H112 SING N N 39 
OL1 C10 H101 SING N N 40 
OL1 C10 H102 SING N N 41 
OL1 C9  H91C SING N N 42 
OL1 C9  H92C SING N N 43 
OL1 C8  H81C SING N N 44 
OL1 C8  H82C SING N N 45 
OL1 C7  H71C SING N N 46 
OL1 C7  H72C SING N N 47 
OL1 C2  H2   SING N N 48 
OL1 C4  H4   SING N N 49 
OL1 C1  H1   SING N N 50 
OL1 C5  H5   SING N N 51 
OL1 C6  H6   SING N N 52 
# 
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 
OL1 SMILES           ACDLabs              10.04 "n3c(c1oc(nc1)C(O)(O)CCCCCCc2ccccc2)cccc3"                                                                                                       
OL1 SMILES_CANONICAL CACTVS               3.352 "OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3"                                                                                                         
OL1 SMILES           CACTVS               3.352 "OC(O)(CCCCCCc1ccccc1)c2oc(cn2)c3ccccn3"                                                                                                         
OL1 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O"                                                                                                       
OL1 SMILES           "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CCCCCCC(c2ncc(o2)c3ccccn3)(O)O"                                                                                                       
OL1 InChI            InChI                1.03  "InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-16-19(26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2" 
OL1 InChIKey         InChI                1.03  PUCSKUWLMPSADN-UHFFFAOYSA-N                                                                                                                      
# 
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 
OL1 "SYSTEMATIC NAME" ACDLabs              10.04 "7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol" 
OL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-phenyl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OL1 "Create component"     2009-05-19 EBI  
OL1 "Modify aromatic_flag" 2011-06-04 RCSB 
OL1 "Modify descriptor"    2011-06-04 RCSB 
OL1 "Modify PCM"           2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            OL1 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Lipid/lipid-like 
_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               C13 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
