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 #