data_JJ6
# 
_chem_comp.id                                    JJ6 
_chem_comp.name                                  "[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        225.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JJ6 
_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        5SHW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
JJ6 C1  C1  C 0 1 Y N N 31.356 -41.804 -17.635 -3.473 -0.094 0.002  C1  JJ6 1  
JJ6 C2  C2  C 0 1 Y N N 30.088 -41.625 -18.284 -3.260 -1.481 0.001  C2  JJ6 2  
JJ6 C3  C3  C 0 1 Y N N 28.987 -42.369 -17.909 -2.002 -1.976 -0.000 C3  JJ6 3  
JJ6 C4  C4  C 0 1 Y N N 31.519 -42.761 -16.645 -2.405 0.751  0.002  C4  JJ6 4  
JJ6 C5  C5  C 0 1 Y N N 30.375 -43.539 -16.252 -1.104 0.215  0.001  C5  JJ6 5  
JJ6 N6  N1  N 0 1 Y N N 29.092 -43.286 -16.863 -0.929 -1.140 -0.000 N6  JJ6 6  
JJ6 N7  N2  N 0 1 Y N N 28.132 -43.985 -16.258 0.455  -1.361 -0.000 N7  JJ6 7  
JJ6 C8  C6  C 0 1 Y N N 28.845 -44.743 -15.352 1.035  -0.175 0.001  C8  JJ6 8  
JJ6 N9  N3  N 0 1 Y N N 30.218 -44.511 -15.322 0.100  0.775  0.001  N9  JJ6 9  
JJ6 C10 C7  C 0 1 N N N 32.471 -40.946 -18.108 -4.875 0.457  -0.003 C10 JJ6 10 
JJ6 C11 C8  C 0 1 Y N N 28.279 -45.751 -14.497 2.500  0.064  0.001  C11 JJ6 11 
JJ6 C12 C9  C 0 1 Y N N 26.885 -45.947 -14.451 3.384  -1.013 -0.001 C12 JJ6 12 
JJ6 C13 C10 C 0 1 Y N N 26.357 -46.942 -13.614 4.745  -0.785 -0.001 C13 JJ6 13 
JJ6 C14 C11 C 0 1 Y N N 27.232 -47.725 -12.848 5.233  0.509  0.001  C14 JJ6 14 
JJ6 C15 C12 C 0 1 Y N N 28.623 -47.503 -12.899 4.359  1.582  0.002  C15 JJ6 15 
JJ6 C16 C13 C 0 1 Y N N 29.161 -46.515 -13.723 2.996  1.366  -0.004 C16 JJ6 16 
JJ6 O17 O1  O 0 1 N N N 33.795 -41.374 -17.902 -4.826 1.885  -0.000 O17 JJ6 17 
JJ6 H18 H1  H 0 1 N N N 29.994 -40.898 -19.077 -4.103 -2.155 0.001  H18 JJ6 18 
JJ6 H19 H2  H 0 1 N N N 28.047 -42.241 -18.424 -1.847 -3.045 -0.001 H19 JJ6 19 
JJ6 H20 H3  H 0 1 N N N 32.481 -42.918 -16.180 -2.555 1.820  0.003  H20 JJ6 20 
JJ6 H21 H4  H 0 1 N N N 32.339 -40.815 -19.192 -5.398 0.113  -0.895 H21 JJ6 21 
JJ6 H22 H5  H 0 1 N N N 32.365 -39.973 -17.606 -5.405 0.110  0.885  H22 JJ6 22 
JJ6 H23 H6  H 0 1 N N N 26.229 -45.337 -15.054 3.005  -2.024 -0.001 H23 JJ6 23 
JJ6 H24 H7  H 0 1 N N N 25.290 -47.102 -13.561 5.431  -1.619 -0.002 H24 JJ6 24 
JJ6 H25 H8  H 0 1 N N N 26.837 -48.505 -12.214 6.298  0.683  0.001  H25 JJ6 25 
JJ6 H26 H9  H 0 1 N N N 29.281 -48.106 -12.292 4.745  2.591  0.003  H26 JJ6 26 
JJ6 H27 H10 H 0 1 N N N 30.227 -46.344 -13.763 2.316  2.204  -0.007 H27 JJ6 27 
JJ6 H28 H11 H 0 1 N N N 34.396 -40.728 -18.254 -5.695 2.308  -0.003 H28 JJ6 28 
# 
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 
JJ6 C1  C2  SING Y N 1  
JJ6 C2  C3  DOUB Y N 2  
JJ6 C1  C4  DOUB Y N 3  
JJ6 C4  C5  SING Y N 4  
JJ6 C3  N6  SING Y N 5  
JJ6 C5  N6  SING Y N 6  
JJ6 N6  N7  SING Y N 7  
JJ6 N7  C8  DOUB Y N 8  
JJ6 C5  N9  DOUB Y N 9  
JJ6 C8  N9  SING Y N 10 
JJ6 C1  C10 SING N N 11 
JJ6 C8  C11 SING N N 12 
JJ6 C11 C12 DOUB Y N 13 
JJ6 C12 C13 SING Y N 14 
JJ6 C13 C14 DOUB Y N 15 
JJ6 C14 C15 SING Y N 16 
JJ6 C11 C16 SING Y N 17 
JJ6 C15 C16 DOUB Y N 18 
JJ6 C10 O17 SING N N 19 
JJ6 C2  H18 SING N N 20 
JJ6 C3  H19 SING N N 21 
JJ6 C4  H20 SING N N 22 
JJ6 C10 H21 SING N N 23 
JJ6 C10 H22 SING N N 24 
JJ6 C12 H23 SING N N 25 
JJ6 C13 H24 SING N N 26 
JJ6 C14 H25 SING N N 27 
JJ6 C15 H26 SING N N 28 
JJ6 C16 H27 SING N N 29 
JJ6 O17 H28 SING N N 30 
# 
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 
JJ6 SMILES           ACDLabs              12.01 "OCc1ccn2nc(nc2c1)c1ccccc1"                                                           
JJ6 InChI            InChI                1.03  "InChI=1S/C13H11N3O/c17-9-10-6-7-16-12(8-10)14-13(15-16)11-4-2-1-3-5-11/h1-8,17H,9H2" 
JJ6 InChIKey         InChI                1.03  PIGSUKKNFKKDMJ-UHFFFAOYSA-N                                                           
JJ6 SMILES_CANONICAL CACTVS               3.385 "OCc1ccn2nc(nc2c1)c3ccccc3"                                                           
JJ6 SMILES           CACTVS               3.385 "OCc1ccn2nc(nc2c1)c3ccccc3"                                                           
JJ6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc3cc(ccn3n2)CO"                                                         
JJ6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nc3cc(ccn3n2)CO"                                                         
# 
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 
JJ6 "SYSTEMATIC NAME" ACDLabs              12.01 "[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]methanol" 
JJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)methanol"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JJ6 "Create component" 2022-02-01 RCSB 
JJ6 "Initial release"  2022-10-12 RCSB 
# 
