data_KFZ # _chem_comp.id KFZ _chem_comp.name "2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl2 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-02 _chem_comp.pdbx_modified_date 2014-09-05 _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 355.242 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFZ _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 3ZWT _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 KFZ CL1 CL1 CL 0 0 N N N -31.784 -8.955 0.002 2.514 -2.774 0.722 CL1 KFZ 1 KFZ CAQ CAQ C 0 1 Y N N -32.710 -9.223 1.430 3.460 -1.403 0.235 CAQ KFZ 2 KFZ CAF CAF C 0 1 Y N N -33.558 -8.231 1.925 4.838 -1.432 0.361 CAF KFZ 3 KFZ CAE CAE C 0 1 Y N N -34.317 -8.490 3.069 5.590 -0.340 -0.027 CAE KFZ 4 KFZ CAO CAO C 0 1 Y N N -34.212 -9.724 3.698 4.967 0.783 -0.541 CAO KFZ 5 KFZ CL2 CL2 CL 0 0 N N N -35.140 -10.061 5.106 5.912 2.155 -1.028 CL2 KFZ 6 KFZ CAG CAG C 0 1 Y N N -33.362 -10.708 3.194 3.589 0.812 -0.668 CAG KFZ 7 KFZ CAS CAS C 0 1 Y N N -32.608 -10.467 2.047 2.837 -0.282 -0.285 CAS KFZ 8 KFZ CAJ CAJ C 0 1 N N N -31.673 -11.580 1.539 1.337 -0.252 -0.428 CAJ KFZ 9 KFZ SAN SAN S 0 1 N N N -32.251 -12.418 0.030 0.598 0.414 1.089 SAN KFZ 10 KFZ CAT CAT C 0 1 Y N N -33.267 -13.628 0.726 -1.128 0.373 0.740 CAT KFZ 11 KFZ NAL NAL N 0 1 Y N N -33.894 -14.522 -0.024 -1.674 -0.061 -0.395 NAL KFZ 12 KFZ NAM NAM N 0 1 Y N N -33.533 -13.808 2.023 -2.080 0.761 1.563 NAM KFZ 13 KFZ NAV NAV N 0 1 Y N N -34.276 -14.800 2.101 -3.300 0.563 0.902 NAV KFZ 14 KFZ CAU CAU C 0 1 Y N N -34.505 -15.311 0.810 -2.997 0.045 -0.325 CAU KFZ 15 KFZ NAK NAK N 0 1 Y N N -35.247 -16.387 0.608 -3.972 -0.254 -1.191 NAK KFZ 16 KFZ CAR CAR C 0 1 Y N N -35.806 -17.069 1.627 -5.237 -0.054 -0.884 CAR KFZ 17 KFZ CAI CAI C 0 1 N N N -36.630 -18.330 1.308 -6.313 -0.401 -1.880 CAI KFZ 18 KFZ CAA CAA C 0 1 N N N -35.637 -19.535 1.243 -5.671 -0.961 -3.151 CAA KFZ 19 KFZ CAH CAH C 0 1 Y N N -35.618 -16.619 2.951 -5.585 0.476 0.356 CAH KFZ 20 KFZ CAP CAP C 0 1 Y N N -34.844 -15.490 3.172 -4.597 0.780 1.254 CAP KFZ 21 KFZ OAB OAB O 0 1 N N N -34.613 -15.029 4.425 -4.905 1.290 2.468 OAB KFZ 22 KFZ HAF HAF H 0 1 N N N -33.627 -7.274 1.429 5.325 -2.309 0.762 HAF KFZ 23 KFZ HAE HAE H 0 1 N N N -34.982 -7.735 3.462 6.666 -0.363 0.072 HAE KFZ 24 KFZ HAG HAG H 0 1 N N N -33.288 -11.662 3.695 3.103 1.689 -1.069 HAG KFZ 25 KFZ HAJ1 HAJ1 H 0 0 N N N -30.690 -11.134 1.330 1.065 0.381 -1.273 HAJ1 KFZ 26 KFZ HAJ2 HAJ2 H 0 0 N N N -31.572 -12.334 2.334 0.968 -1.264 -0.598 HAJ2 KFZ 27 KFZ HAB HAB H 0 1 N N N -35.054 -15.587 5.055 -5.853 1.405 2.618 HAB KFZ 28 KFZ HAH HAH H 0 1 N N N -36.070 -17.145 3.779 -6.623 0.640 0.609 HAH KFZ 29 KFZ HAI1 HAI1 H 0 0 N N N -37.377 -18.501 2.098 -6.979 -1.149 -1.450 HAI1 KFZ 30 KFZ HAI2 HAI2 H 0 0 N N N -37.140 -18.211 0.341 -6.883 0.495 -2.126 HAI2 KFZ 31 KFZ HAA1 HAA1 H 0 0 N N N -36.193 -20.457 1.016 -5.005 -0.213 -3.582 HAA1 KFZ 32 KFZ HAA2 HAA2 H 0 0 N N N -34.891 -19.353 0.455 -5.101 -1.857 -2.906 HAA2 KFZ 33 KFZ HAA3 HAA3 H 0 0 N N N -35.128 -19.643 2.212 -6.449 -1.211 -3.872 HAA3 KFZ 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 KFZ CL1 CAQ SING N N 1 KFZ CAQ CAF SING Y N 2 KFZ CAQ CAS DOUB Y N 3 KFZ CAF CAE DOUB Y N 4 KFZ CAE CAO SING Y N 5 KFZ CAO CL2 SING N N 6 KFZ CAO CAG DOUB Y N 7 KFZ CAG CAS SING Y N 8 KFZ CAS CAJ SING N N 9 KFZ CAJ SAN SING N N 10 KFZ SAN CAT SING N N 11 KFZ CAT NAL SING Y N 12 KFZ CAT NAM DOUB Y N 13 KFZ NAL CAU DOUB Y N 14 KFZ NAM NAV SING Y N 15 KFZ NAV CAU SING Y N 16 KFZ NAV CAP SING Y N 17 KFZ CAU NAK SING Y N 18 KFZ NAK CAR DOUB Y N 19 KFZ CAR CAI SING N N 20 KFZ CAR CAH SING Y N 21 KFZ CAI CAA SING N N 22 KFZ CAH CAP DOUB Y N 23 KFZ CAP OAB SING N N 24 KFZ CAF HAF SING N N 25 KFZ CAE HAE SING N N 26 KFZ CAG HAG SING N N 27 KFZ CAJ HAJ1 SING N N 28 KFZ CAJ HAJ2 SING N N 29 KFZ CAI HAI1 SING N N 30 KFZ CAI HAI2 SING N N 31 KFZ CAA HAA1 SING N N 32 KFZ CAA HAA2 SING N N 33 KFZ CAA HAA3 SING N N 34 KFZ OAB HAB SING N N 35 KFZ CAH HAH 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 KFZ SMILES ACDLabs 12.01 "Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)CC" KFZ InChI InChI 1.03 "InChI=1S/C14H12Cl2N4OS/c1-2-10-6-12(21)20-13(17-10)18-14(19-20)22-7-8-5-9(15)3-4-11(8)16/h3-6,21H,2,7H2,1H3" KFZ InChIKey InChI 1.03 HVAYQTZQQDSNCH-UHFFFAOYSA-N KFZ SMILES_CANONICAL CACTVS 3.385 "CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1" KFZ SMILES CACTVS 3.385 "CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1" KFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O" KFZ SMILES "OpenEye OEToolkits" 1.9.2 "CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)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 KFZ "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2,5-dichlorobenzyl)sulfanyl]-5-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol" KFZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[2,5-bis(chloranyl)phenyl]methylsulfanyl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KFZ "Create component" 2011-08-02 EBI KFZ "Modify descriptor" 2014-09-05 RCSB #