data_YE5
# 
_chem_comp.id                                    YE5 
_chem_comp.name                                  "1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-12-16 
_chem_comp.pdbx_modified_date                    2018-01-12 
_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                        308.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YE5 
_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        5MPN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
YE5 CAA C1  C 0 1 N N N -15.734 -14.796 -2.462 -2.279 4.681  0.924  CAA YE5 1  
YE5 CAB C2  C 0 1 N N N -9.379  -12.015 2.887  -2.168 -4.044 -0.561 CAB YE5 2  
YE5 CAD C3  C 0 1 Y N N -11.327 -17.910 1.094  1.625  2.122  -1.730 CAD YE5 3  
YE5 CAE C4  C 0 1 Y N N -11.207 -16.578 0.704  0.350  1.699  -1.413 CAE YE5 4  
YE5 CAF C5  C 0 1 Y N N -12.537 -18.370 1.602  2.725  1.461  -1.219 CAF YE5 5  
YE5 CAG C6  C 0 1 Y N N -11.632 -11.604 -0.154 -3.786 -0.681 0.410  CAG YE5 6  
YE5 CAH C7  C 0 1 Y N N -12.594 -12.332 -0.855 -3.439 0.644  0.546  CAH YE5 7  
YE5 CAI C8  C 0 1 Y N N -13.503 -16.191 1.332  1.270  -0.069 -0.057 CAI YE5 8  
YE5 CAJ C9  C 0 1 Y N N -11.147 -13.561 1.142  -1.551 -1.189 -0.377 CAJ YE5 9  
YE5 CAK C10 C 0 1 N N N -14.672 -13.777 -2.044 -2.838 3.260  0.837  CAK YE5 10 
YE5 CAQ C11 C 0 1 N N N -9.961  -11.438 1.595  -3.213 -3.026 -0.186 CAQ YE5 11 
YE5 CAR C12 C 0 1 Y N N -10.894 -12.208 0.865  -2.844 -1.611 -0.049 CAR YE5 12 
YE5 CAS C13 C 0 1 Y N N -12.289 -15.693 0.817  0.166  0.600  -0.574 CAS YE5 13 
YE5 CAT C14 C 0 1 Y N N -13.648 -17.535 1.729  2.553  0.365  -0.375 CAT YE5 14 
YE5 CAU C15 C 0 1 Y N N -12.827 -13.676 -0.539 -2.155 1.068  0.228  CAU YE5 15 
YE5 CAV C16 C 0 1 Y N N -12.105 -14.327 0.458  -1.205 0.147  -0.234 CAV YE5 16 
YE5 CAW C17 C 0 1 Y N N -14.792 -18.048 2.270  3.736  -0.345 0.172  CAW YE5 17 
YE5 NAL N1  N 0 1 Y N N -16.696 -18.250 3.223  5.722  -0.899 0.603  NAL YE5 18 
YE5 NAM N2  N 0 1 Y N N -15.828 -17.365 2.759  5.002  -0.052 -0.048 NAM YE5 19 
YE5 NAN N3  N 0 1 Y N N -15.061 -19.336 2.483  3.724  -1.407 0.990  NAN YE5 20 
YE5 NAO N4  N 0 1 Y N N -16.221 -19.417 3.052  4.953  -1.719 1.230  NAO YE5 21 
YE5 OAC O1  O 0 1 N N N -9.728  -10.254 1.328  -4.360 -3.374 0.002  OAC YE5 22 
YE5 OAP O2  O 0 1 N N N -13.749 -14.446 -1.176 -1.821 2.375  0.363  OAP YE5 23 
YE5 H1  H1  H 0 1 N N N -16.462 -14.314 -3.132 -1.949 5.003  -0.064 H1  YE5 24 
YE5 H2  H2  H 0 1 N N N -15.252 -15.634 -2.987 -3.055 5.355  1.286  H2  YE5 25 
YE5 H3  H3  H 0 1 N N N -16.252 -15.173 -1.568 -1.433 4.697  1.612  H3  YE5 26 
YE5 H4  H4  H 0 1 N N N -8.806  -11.236 3.412  -1.227 -3.537 -0.776 H4  YE5 27 
YE5 H5  H5  H 0 1 N N N -10.197 -12.366 3.533  -2.025 -4.740 0.266  H5  YE5 28 
YE5 H6  H6  H 0 1 N N N -8.715  -12.858 2.645  -2.495 -4.593 -1.444 H6  YE5 29 
YE5 H7  H7  H 0 1 N N N -10.486 -18.581 1.002  1.764  2.971  -2.383 H7  YE5 30 
YE5 H8  H8  H 0 1 N N N -10.267 -16.222 0.309  -0.507 2.220  -1.815 H8  YE5 31 
YE5 H9  H9  H 0 1 N N N -12.619 -19.403 1.907  3.720  1.793  -1.475 H9  YE5 32 
YE5 H10 H10 H 0 1 N N N -11.457 -10.567 -0.401 -4.784 -1.006 0.664  H10 YE5 33 
YE5 H11 H11 H 0 1 N N N -13.160 -11.858 -1.643 -4.169 1.358  0.900  H11 YE5 34 
YE5 H12 H12 H 0 1 N N N -14.346 -15.523 1.425  1.132  -0.918 0.597  H12 YE5 35 
YE5 H13 H13 H 0 1 N N N -10.574 -14.038 1.923  -0.822 -1.903 -0.732 H13 YE5 36 
YE5 H14 H14 H 0 1 N N N -14.145 -13.399 -2.932 -3.168 2.938  1.825  H14 YE5 37 
YE5 H15 H15 H 0 1 N N N -15.145 -12.938 -1.513 -3.684 3.243  0.150  H15 YE5 38 
YE5 H16 H16 H 0 1 N N N -17.580 -18.036 3.639  6.692  -0.916 0.618  H16 YE5 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 
YE5 CAA CAK SING N N 1  
YE5 CAK OAP SING N N 2  
YE5 OAP CAU SING N N 3  
YE5 CAH CAU DOUB Y N 4  
YE5 CAH CAG SING Y N 5  
YE5 CAU CAV SING Y N 6  
YE5 CAG CAR DOUB Y N 7  
YE5 CAV CAS SING N N 8  
YE5 CAV CAJ DOUB Y N 9  
YE5 CAE CAS DOUB Y N 10 
YE5 CAE CAD SING Y N 11 
YE5 CAS CAI SING Y N 12 
YE5 CAR CAJ SING Y N 13 
YE5 CAR CAQ SING N N 14 
YE5 CAD CAF DOUB Y N 15 
YE5 OAC CAQ DOUB N N 16 
YE5 CAI CAT DOUB Y N 17 
YE5 CAQ CAB SING N N 18 
YE5 CAF CAT SING Y N 19 
YE5 CAT CAW SING N N 20 
YE5 CAW NAN SING Y N 21 
YE5 CAW NAM DOUB Y N 22 
YE5 NAN NAO DOUB Y N 23 
YE5 NAM NAL SING Y N 24 
YE5 NAO NAL SING Y N 25 
YE5 CAA H1  SING N N 26 
YE5 CAA H2  SING N N 27 
YE5 CAA H3  SING N N 28 
YE5 CAB H4  SING N N 29 
YE5 CAB H5  SING N N 30 
YE5 CAB H6  SING N N 31 
YE5 CAD H7  SING N N 32 
YE5 CAE H8  SING N N 33 
YE5 CAF H9  SING N N 34 
YE5 CAG H10 SING N N 35 
YE5 CAH H11 SING N N 36 
YE5 CAI H12 SING N N 37 
YE5 CAJ H13 SING N N 38 
YE5 CAK H14 SING N N 39 
YE5 CAK H15 SING N N 40 
YE5 NAL H16 SING N N 41 
# 
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 
YE5 InChI            InChI                1.03  "InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)" 
YE5 InChIKey         InChI                1.03  XRDCFDYQIVETFM-UHFFFAOYSA-N                                                                                                  
YE5 SMILES_CANONICAL CACTVS               3.385 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O"                                                                                    
YE5 SMILES           CACTVS               3.385 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O"                                                                                    
YE5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C"                                                                                    
YE5 SMILES           "OpenEye OEToolkits" 2.0.6 "CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(=O)C"                                                                                    
# 
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 
YE5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YE5 "Create component" 2016-12-16 EBI  
YE5 "Initial release"  2018-01-17 RCSB 
# 
