data_AJJ
# 
_chem_comp.id                                    AJJ 
_chem_comp.name                                  "4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-18 
_chem_comp.pdbx_modified_date                    2017-12-08 
_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                        259.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AJJ 
_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        5WHC 
_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 
AJJ C4  C1  C 0 1 N N N 2.336 0.658  40.461 -3.180 0.197  1.248  C4  AJJ 1  
AJJ C5  C2  C 0 1 N N N 2.384 0.462  41.971 -4.587 0.799  1.214  C5  AJJ 2  
AJJ C6  C3  C 0 1 Y N N 4.071 2.468  40.221 -1.049 -0.008 -0.007 C6  AJJ 3  
AJJ N1  N1  N 0 1 Y N N 4.052 3.425  39.244 0.127  0.637  -0.013 N1  AJJ 4  
AJJ C7  C4  C 0 1 Y N N 4.414 4.495  39.878 1.050  -0.309 -0.007 C7  AJJ 5  
AJJ C8  C5  C 0 1 Y N N 4.607 5.844  39.345 2.514  -0.113 -0.008 C8  AJJ 6  
AJJ N2  N2  N 0 1 Y N N 4.419 2.901  41.396 -0.799 -1.284 0.003  N2  AJJ 7  
AJJ C9  C6  C 0 1 Y N N 4.446 6.099  37.988 3.048  1.178  -0.012 C9  AJJ 8  
AJJ C10 C7  C 0 1 Y N N 4.686 7.359  37.471 4.414  1.356  -0.014 C10 AJJ 9  
AJJ C11 C8  C 0 1 Y N N 5.090 8.386  38.310 5.260  0.254  -0.012 C11 AJJ 10 
AJJ C12 C9  C 0 1 Y N N 5.239 8.148  39.668 4.733  -1.032 -0.009 C12 AJJ 11 
AJJ C13 C10 C 0 1 Y N N 4.997 6.885  40.178 3.368  -1.218 -0.000 C13 AJJ 12 
AJJ N   N3  N 0 1 N N N 3.357 -0.563 42.338 -5.288 0.341  0.007  N   AJJ 13 
AJJ C   C11 C 0 1 N N N 3.310 -0.831 43.777 -5.452 -1.119 0.016  C   AJJ 14 
AJJ O   O1  O 0 1 Y N N 4.655 4.282  41.180 0.398  -1.482 0.003  O   AJJ 15 
AJJ C1  C12 C 0 1 N N N 4.691 -0.129 41.936 -4.596 0.785  -1.210 C1  AJJ 16 
AJJ C2  C13 C 0 1 N N N 4.776 0.056  40.425 -3.190 0.183  -1.248 C2  AJJ 17 
AJJ C3  C14 C 0 1 N N N 3.718 1.047  39.924 -2.414 0.630  -0.006 C3  AJJ 18 
AJJ O1  O2  O 0 1 N N N 5.356 9.623  37.798 6.606  0.434  -0.015 O1  AJJ 19 
AJJ H1  H1  H 0 1 N N N 1.618 1.456  40.223 -2.655 0.550  2.135  H1  AJJ 20 
AJJ H2  H2  H 0 1 N N N 2.014 -0.280 39.985 -3.250 -0.890 1.275  H2  AJJ 21 
AJJ H3  H3  H 0 1 N N N 2.666 1.412  42.448 -5.139 0.481  2.098  H3  AJJ 22 
AJJ H4  H4  H 0 1 N N N 1.389 0.156  42.325 -4.516 1.887  1.201  H4  AJJ 23 
AJJ H5  H5  H 0 1 N N N 4.130 5.304  37.330 2.391  2.035  -0.014 H5  AJJ 24 
AJJ H6  H6  H 0 1 N N N 4.559 7.543  36.414 4.828  2.354  -0.017 H6  AJJ 25 
AJJ H7  H7  H 0 1 N N N 5.544 8.948  40.327 5.394  -1.885 -0.008 H7  AJJ 26 
AJJ H8  H8  H 0 1 N N N 5.113 6.706  41.237 2.959  -2.218 0.007  H8  AJJ 27 
AJJ H10 H10 H 0 1 N N N 2.297 -1.156 44.057 -6.031 -1.414 0.891  H10 AJJ 28 
AJJ H11 H11 H 0 1 N N N 4.031 -1.623 44.026 -5.973 -1.432 -0.888 H11 AJJ 29 
AJJ H12 H12 H 0 1 N N N 3.567 0.085  44.329 -4.471 -1.594 0.053  H12 AJJ 30 
AJJ H13 H13 H 0 1 N N N 5.424 -0.888 42.247 -5.156 0.457  -2.086 H13 AJJ 31 
AJJ H14 H14 H 0 1 N N N 4.921 0.827  42.429 -4.525 1.873  -1.211 H14 AJJ 32 
AJJ H15 H15 H 0 1 N N N 4.617 -0.916 39.936 -3.260 -0.905 -1.261 H15 AJJ 33 
AJJ H16 H16 H 0 1 N N N 5.775 0.437  40.166 -2.672 0.525  -2.144 H16 AJJ 34 
AJJ H17 H17 H 0 1 N N N 3.676 0.942  38.830 -2.309 1.715  -0.013 H17 AJJ 35 
AJJ H18 H18 H 0 1 N N N 5.618 10.207 38.500 6.997  0.488  0.868  H18 AJJ 36 
# 
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 
AJJ C10 C9  DOUB Y N 1  
AJJ C10 C11 SING Y N 2  
AJJ O1  C11 SING N N 3  
AJJ C9  C8  SING Y N 4  
AJJ C11 C12 DOUB Y N 5  
AJJ N1  C7  DOUB Y N 6  
AJJ N1  C6  SING Y N 7  
AJJ C8  C7  SING N N 8  
AJJ C8  C13 DOUB Y N 9  
AJJ C12 C13 SING Y N 10 
AJJ C7  O   SING Y N 11 
AJJ C3  C6  SING N N 12 
AJJ C3  C2  SING N N 13 
AJJ C3  C4  SING N N 14 
AJJ C6  N2  DOUB Y N 15 
AJJ C2  C1  SING N N 16 
AJJ C4  C5  SING N N 17 
AJJ O   N2  SING Y N 18 
AJJ C1  N   SING N N 19 
AJJ C5  N   SING N N 20 
AJJ N   C   SING N N 21 
AJJ C4  H1  SING N N 22 
AJJ C4  H2  SING N N 23 
AJJ C5  H3  SING N N 24 
AJJ C5  H4  SING N N 25 
AJJ C9  H5  SING N N 26 
AJJ C10 H6  SING N N 27 
AJJ C12 H7  SING N N 28 
AJJ C13 H8  SING N N 29 
AJJ C   H10 SING N N 30 
AJJ C   H11 SING N N 31 
AJJ C   H12 SING N N 32 
AJJ C1  H13 SING N N 33 
AJJ C1  H14 SING N N 34 
AJJ C2  H15 SING N N 35 
AJJ C2  H16 SING N N 36 
AJJ C3  H17 SING N N 37 
AJJ O1  H18 SING N N 38 
# 
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 
AJJ SMILES           ACDLabs              12.01 "C1CN(C)CCC1c2noc(n2)c3ccc(cc3)O"                                                                     
AJJ InChI            InChI                1.03  "InChI=1S/C14H17N3O2/c1-17-8-6-10(7-9-17)13-15-14(19-16-13)11-2-4-12(18)5-3-11/h2-5,10,18H,6-9H2,1H3" 
AJJ InChIKey         InChI                1.03  BGJREFNVLIBEOU-UHFFFAOYSA-N                                                                           
AJJ SMILES_CANONICAL CACTVS               3.385 "CN1CCC(CC1)c2noc(n2)c3ccc(O)cc3"                                                                     
AJJ SMILES           CACTVS               3.385 "CN1CCC(CC1)c2noc(n2)c3ccc(O)cc3"                                                                     
AJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)c2nc(on2)c3ccc(cc3)O"                                                                     
AJJ SMILES           "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)c2nc(on2)c3ccc(cc3)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 
AJJ "SYSTEMATIC NAME" ACDLabs              12.01 "4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol" 
AJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AJJ "Create component" 2017-07-18 RCSB 
AJJ "Initial release"  2017-12-13 RCSB 
# 
