data_P0F
# 
_chem_comp.id                                    P0F 
_chem_comp.name                                  "3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 Cl F N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-24 
_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                        318.733 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P0F 
_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        5ITL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
P0F CL  CL1 CL 0 0 N N N 5.099  -32.424 -32.680 3.235  -2.464 0.017  CL  P0F 1  
P0F CAR C1  C  0 1 Y N N 5.383  -31.569 -31.382 4.051  -0.938 -0.119 CAR P0F 2  
P0F CAH C2  C  0 1 Y N N 6.666  -31.048 -31.306 5.428  -0.877 -0.002 CAH P0F 3  
P0F CAE C3  C  0 1 Y N N 6.973  -30.316 -30.197 6.079  0.338  -0.110 CAE P0F 4  
P0F CAG C4  C  0 1 Y N N 6.073  -30.079 -29.164 5.354  1.493  -0.336 CAG P0F 5  
P0F CAQ C5  C  0 1 Y N N 4.746  -30.606 -29.266 3.976  1.434  -0.453 CAQ P0F 6  
P0F F   F1  F  0 1 N N N 3.817  -30.412 -28.269 3.267  2.563  -0.674 F   P0F 7  
P0F CAV C6  C  0 1 Y N N 4.403  -31.380 -30.397 3.325  0.217  -0.350 CAV P0F 8  
P0F CAK C7  C  0 1 N N N 3.087  -31.904 -30.518 1.825  0.150  -0.484 CAK P0F 9  
P0F NAN N1  N  0 1 N N N 3.023  -33.346 -30.236 1.209  0.319  0.835  NAN P0F 10 
P0F CAU C8  C  0 1 Y N N 1.836  -33.984 -30.185 -0.169 0.294  0.963  CAU P0F 11 
P0F NAM N2  N  0 1 Y N N 0.642  -33.422 -30.479 -1.072 0.115  -0.044 NAM P0F 12 
P0F NAO N3  N  0 1 Y N N 1.653  -35.276 -29.869 -0.850 0.431  2.078  NAO P0F 13 
P0F NAL N4  N  0 1 Y N N 0.353  -35.502 -29.960 -2.110 0.356  1.837  NAL P0F 14 
P0F CAT C9  C  0 1 Y N N -0.273 -34.397 -30.313 -2.310 0.163  0.554  CAT P0F 15 
P0F CAS C10 C  0 1 Y N N -1.637 -34.289 -30.460 -3.618 0.022  -0.120 CAS P0F 16 
P0F CAJ C11 C  0 1 Y N N -2.209 -33.017 -30.233 -4.798 0.093  0.620  CAJ P0F 17 
P0F CAP C12 C  0 1 Y N N -3.590 -32.853 -30.362 -6.020 -0.041 -0.018 CAP P0F 18 
P0F OAA O1  O  0 1 N N N -4.060 -31.598 -30.154 -7.172 0.028  0.700  OAA P0F 19 
P0F CAF C13 C  0 1 Y N N -4.377 -33.984 -30.637 -6.068 -0.244 -1.390 CAF P0F 20 
P0F CAD C14 C  0 1 Y N N -3.820 -35.248 -30.847 -4.899 -0.315 -2.125 CAD P0F 21 
P0F CAI C15 C  0 1 Y N N -2.431 -35.381 -30.742 -3.677 -0.178 -1.500 CAI P0F 22 
P0F H1  H1  H  0 1 N N N 7.390  -31.215 -32.090 5.995  -1.779 0.175  H1  P0F 23 
P0F H2  H2  H  0 1 N N N 7.966  -29.899 -30.117 7.154  0.385  -0.018 H2  P0F 24 
P0F H3  H3  H  0 1 N N N 6.371  -29.506 -28.298 5.863  2.442  -0.420 H3  P0F 25 
P0F H4  H4  H  0 1 N N N 2.432  -31.377 -29.809 1.484  0.943  -1.149 H4  P0F 26 
P0F H5  H5  H  0 1 N N N 2.732  -31.730 -31.544 1.540  -0.818 -0.897 H5  P0F 27 
P0F H6  H6  H  0 1 N N N 3.562  -33.800 -30.946 1.767  0.449  1.617  H6  P0F 28 
P0F H7  H7  H  0 1 N N N 0.473  -32.478 -30.761 -0.882 -0.018 -0.986 H7  P0F 29 
P0F H8  H8  H  0 1 N N N -1.584 -32.179 -29.962 -4.759 0.251  1.688  H8  P0F 30 
P0F H9  H9  H  0 1 N N N -3.332 -31.010 -29.988 -7.534 0.921  0.779  H9  P0F 31 
P0F H10 H10 H  0 1 N N N -5.450 -33.872 -30.688 -7.023 -0.347 -1.886 H10 P0F 32 
P0F H11 H11 H  0 1 N N N -4.443 -36.098 -31.083 -4.943 -0.469 -3.193 H11 P0F 33 
P0F H12 H12 H  0 1 N N N -1.975 -36.350 -30.883 -2.766 -0.234 -2.077 H12 P0F 34 
# 
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 
P0F CL  CAR SING N N 1  
P0F CAR CAH DOUB Y N 2  
P0F CAR CAV SING Y N 3  
P0F CAH CAE SING Y N 4  
P0F CAD CAI DOUB Y N 5  
P0F CAD CAF SING Y N 6  
P0F CAI CAS SING Y N 7  
P0F CAF CAP DOUB Y N 8  
P0F CAK CAV SING N N 9  
P0F CAK NAN SING N N 10 
P0F NAM CAT SING Y N 11 
P0F NAM CAU SING Y N 12 
P0F CAS CAT SING N N 13 
P0F CAS CAJ DOUB Y N 14 
P0F CAV CAQ DOUB Y N 15 
P0F CAP CAJ SING Y N 16 
P0F CAP OAA SING N N 17 
P0F CAT NAL DOUB Y N 18 
P0F NAN CAU SING N N 19 
P0F CAE CAG DOUB Y N 20 
P0F CAU NAO DOUB Y N 21 
P0F NAL NAO SING Y N 22 
P0F CAQ CAG SING Y N 23 
P0F CAQ F   SING N N 24 
P0F CAH H1  SING N N 25 
P0F CAE H2  SING N N 26 
P0F CAG H3  SING N N 27 
P0F CAK H4  SING N N 28 
P0F CAK H5  SING N N 29 
P0F NAN H6  SING N N 30 
P0F NAM H7  SING N N 31 
P0F CAJ H8  SING N N 32 
P0F OAA H9  SING N N 33 
P0F CAF H10 SING N N 34 
P0F CAD H11 SING N N 35 
P0F CAI H12 SING N N 36 
# 
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 
P0F SMILES           ACDLabs              12.01 "Clc1cccc(F)c1CNc2nnc(n2)c3cc(O)ccc3"                                                                                   
P0F InChI            InChI                1.03  "InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)" 
P0F InChIKey         InChI                1.03  AAAVVDAKZZKRGS-UHFFFAOYSA-N                                                                                             
P0F SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2"                                                                                
P0F SMILES           CACTVS               3.385 "Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2"                                                                                
P0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)O)c2[nH]c(nn2)NCc3c(cccc3Cl)F"                                                                              
P0F SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(cc(c1)O)c2[nH]c(nn2)NCc3c(cccc3Cl)F"                                                                              
# 
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 
P0F "SYSTEMATIC NAME" ACDLabs              12.01 "3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol"         
P0F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[5-[(2-chloranyl-6-fluoranyl-phenyl)methylamino]-4~{H}-1,2,4-triazol-3-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 
P0F "Create component" 2016-03-24 PDBJ 
P0F "Initial release"  2018-01-17 RCSB 
# 
