data_FTZ # _chem_comp.id FTZ _chem_comp.name "N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 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 2013-09-30 _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 292.696 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FTZ _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 4MR2 _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 FTZ C24 C24 C 0 1 Y N N -2.466 -35.245 -30.381 5.518 0.066 0.598 C24 FTZ 1 FTZ C25 C25 C 0 1 Y N N -3.731 -34.809 -30.397 6.608 0.030 -0.295 C25 FTZ 2 FTZ C26 C26 C 0 1 Y N N -3.765 -33.480 -30.281 6.097 -0.085 -1.537 C26 FTZ 3 FTZ O27 O27 O 0 1 Y N N -2.467 -33.072 -30.193 4.757 -0.120 -1.449 O27 FTZ 4 FTZ C7 C7 C 0 1 Y N N -1.666 -34.197 -30.251 4.391 -0.029 -0.156 C7 FTZ 5 FTZ C5 C5 C 0 1 Y N N -0.259 -34.158 -30.208 3.004 -0.037 0.356 C5 FTZ 6 FTZ N6 N6 N 0 1 Y N N 0.495 -33.055 -30.302 1.895 -0.137 -0.395 N6 FTZ 7 FTZ N4 N4 N 0 1 Y N N 0.592 -35.185 -30.100 2.654 0.047 1.621 N4 FTZ 8 FTZ N3 N3 N 0 1 Y N N 1.760 -34.775 -30.110 1.251 0.002 1.660 N3 FTZ 9 FTZ C2 C2 C 0 1 Y N N 1.761 -33.444 -30.235 0.834 -0.112 0.380 C2 FTZ 10 FTZ N1 N1 N 0 1 N N N 2.855 -32.648 -30.270 -0.481 -0.193 -0.041 N1 FTZ 11 FTZ C9 C9 C 0 1 N N N 2.898 -31.215 -30.652 -1.568 -0.152 0.940 C9 FTZ 12 FTZ C11 C11 C 0 1 Y N N 4.360 -30.653 -30.588 -2.892 -0.257 0.227 C11 FTZ 13 FTZ C15 C15 C 0 1 Y N N 5.344 -30.964 -31.549 -3.539 0.888 -0.202 C15 FTZ 14 FTZ CL1 CL1 CL 0 0 N N N 4.986 -31.996 -32.880 -2.827 2.445 0.080 CL1 FTZ 15 FTZ C23 C23 C 0 1 Y N N 6.646 -30.463 -31.493 -4.754 0.791 -0.857 C23 FTZ 16 FTZ C16 C16 C 0 1 Y N N 7.032 -29.638 -30.456 -5.322 -0.449 -1.082 C16 FTZ 17 FTZ C17 C17 C 0 1 Y N N 6.092 -29.321 -29.490 -4.676 -1.594 -0.654 C17 FTZ 18 FTZ C14 C14 C 0 1 Y N N 4.789 -29.816 -29.551 -3.457 -1.499 -0.004 C14 FTZ 19 FTZ F18 F18 F 0 1 N N N 3.941 -29.462 -28.571 -2.823 -2.618 0.410 F18 FTZ 20 FTZ H1 H1 H 0 1 N N N -2.151 -36.275 -30.460 5.569 0.149 1.673 H1 FTZ 21 FTZ H2 H2 H 0 1 N N N -4.601 -35.442 -30.490 7.655 0.084 -0.034 H2 FTZ 22 FTZ H3 H3 H 0 1 N N N -4.644 -32.853 -30.261 6.670 -0.139 -2.451 H3 FTZ 23 FTZ H5 H5 H 0 1 N N N 3.486 -33.103 -30.899 -0.683 -0.277 -0.986 H5 FTZ 24 FTZ H6 H6 H 0 1 N N N 2.263 -30.641 -29.962 -1.462 -0.986 1.634 H6 FTZ 25 FTZ H7 H7 H 0 1 N N N 2.517 -31.106 -31.678 -1.525 0.787 1.490 H7 FTZ 26 FTZ H8 H8 H 0 1 N N N 7.355 -30.722 -32.265 -5.259 1.685 -1.192 H8 FTZ 27 FTZ H9 H9 H 0 1 N N N 8.039 -29.251 -30.400 -6.271 -0.524 -1.593 H9 FTZ 28 FTZ H10 H10 H 0 1 N N N 6.374 -28.676 -28.671 -5.121 -2.562 -0.831 H10 FTZ 29 FTZ H4 H4 H 0 1 N N N 2.575 -35.349 -30.036 0.691 0.043 2.451 H4 FTZ 30 # 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 FTZ CL1 C15 SING N N 1 FTZ C15 C23 DOUB Y N 2 FTZ C15 C11 SING Y N 3 FTZ C23 C16 SING Y N 4 FTZ C9 C11 SING N N 5 FTZ C9 N1 SING N N 6 FTZ C11 C14 DOUB Y N 7 FTZ C16 C17 DOUB Y N 8 FTZ C25 C24 SING Y N 9 FTZ C25 C26 DOUB Y N 10 FTZ C24 C7 DOUB Y N 11 FTZ N6 C2 DOUB Y N 12 FTZ N6 C5 SING Y N 13 FTZ C26 O27 SING Y N 14 FTZ N1 C2 SING N N 15 FTZ C7 C5 SING N N 16 FTZ C7 O27 SING Y N 17 FTZ C2 N3 SING Y N 18 FTZ C5 N4 DOUB Y N 19 FTZ N3 N4 SING Y N 20 FTZ C14 C17 SING Y N 21 FTZ C14 F18 SING N N 22 FTZ C24 H1 SING N N 23 FTZ C25 H2 SING N N 24 FTZ C26 H3 SING N N 25 FTZ N1 H5 SING N N 26 FTZ C9 H6 SING N N 27 FTZ C9 H7 SING N N 28 FTZ C23 H8 SING N N 29 FTZ C16 H9 SING N N 30 FTZ C17 H10 SING N N 31 FTZ N3 H4 SING N N 32 # 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 FTZ SMILES ACDLabs 12.01 "Fc1cccc(Cl)c1CNc2nc(nn2)c3occc3" FTZ InChI InChI 1.03 "InChI=1S/C13H10ClFN4O/c14-9-3-1-4-10(15)8(9)7-16-13-17-12(18-19-13)11-5-2-6-20-11/h1-6H,7H2,(H2,16,17,18,19)" FTZ InChIKey InChI 1.03 AHOHWELPUXLPOF-UHFFFAOYSA-N FTZ SMILES_CANONICAL CACTVS 3.385 "Fc1cccc(Cl)c1CNc2[nH]nc(n2)c3occc3" FTZ SMILES CACTVS 3.385 "Fc1cccc(Cl)c1CNc2[nH]nc(n2)c3occc3" FTZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)CNc2[nH]nc(n2)c3ccco3)F" FTZ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Cl)CNc2[nH]nc(n2)c3ccco3)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 FTZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine" FTZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2-chloranyl-6-fluoranyl-phenyl)methyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FTZ "Create component" 2013-09-30 PDBJ FTZ "Initial release" 2018-01-17 RCSB #