data_HL8 # _chem_comp.id HL8 _chem_comp.name "1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 Cl3 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-13 _chem_comp.pdbx_modified_date 2019-11-22 _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 494.679 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HL8 _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 6Q7H _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 HL8 C1 C1 C 0 1 Y N N -2.706 32.105 -6.429 2.407 0.818 1.373 C1 HL8 1 HL8 C2 C2 C 0 1 Y N N -1.941 32.997 -5.665 1.441 0.522 2.315 C2 HL8 2 HL8 C3 C3 C 0 1 Y N N -1.577 34.219 -6.227 0.123 0.359 1.930 C3 HL8 3 HL8 C11 C4 C 0 1 Y N N -0.627 37.420 -9.004 -3.667 0.717 -0.284 C11 HL8 4 HL8 C12 C5 C 0 1 Y N N -0.515 36.118 -8.660 -2.528 1.307 0.132 C12 HL8 5 HL8 C13 C6 C 0 1 Y N N -3.809 36.877 -7.384 -1.518 -2.160 -0.252 C13 HL8 6 HL8 C14 C7 C 0 1 N N N 0.274 38.389 -9.700 -4.985 1.411 -0.513 C14 HL8 7 HL8 C16 C8 C 0 1 Y N N -4.434 35.981 -6.615 -2.154 -3.362 -0.348 C16 HL8 8 HL8 C17 C9 C 0 1 Y N N -5.738 36.587 -6.338 -1.151 -4.348 -0.391 C17 HL8 9 HL8 C18 C10 C 0 1 Y N N -5.653 37.747 -6.995 0.036 -3.710 -0.319 C18 HL8 10 HL8 C23 C11 C 0 1 N N N -4.587 31.499 -9.655 4.084 0.215 -0.946 C23 HL8 11 HL8 C24 C12 C 0 1 N N N -5.453 30.397 -8.954 5.091 1.375 -1.046 C24 HL8 12 HL8 C25 C13 C 0 1 N N N -4.386 30.227 -7.826 4.004 2.245 -0.389 C25 HL8 13 HL8 C26 C14 C 0 1 N N N -6.852 30.764 -8.473 6.318 1.189 -0.191 C26 HL8 14 HL8 C4 C15 C 0 1 Y N N -1.954 34.529 -7.536 -0.234 0.493 0.594 C4 HL8 15 HL8 C5 C16 C 0 1 Y N N -2.727 33.641 -8.302 0.735 0.790 -0.355 C5 HL8 16 HL8 C6 C17 C 0 1 Y N N -3.107 32.389 -7.754 2.056 0.959 0.036 C6 HL8 17 HL8 N7 N1 N 0 1 Y N N -1.626 35.743 -8.044 -1.570 0.327 0.204 N7 HL8 18 HL8 CL8 CL1 CL 0 0 N N N -3.113 34.194 -9.938 0.293 0.965 -2.025 CL8 HL8 19 HL8 C9 C18 C 0 1 Y N N -2.447 36.769 -7.966 -2.169 -0.844 -0.177 C9 HL8 20 HL8 N10 N2 N 0 1 Y N N -1.922 37.757 -8.507 -3.428 -0.587 -0.467 N10 HL8 21 HL8 F15 F1 F 0 1 N N N -0.507 39.313 -10.296 -5.093 2.504 0.354 F15 HL8 22 HL8 O19 O1 O 0 1 Y N N -4.511 37.981 -7.637 -0.190 -2.389 -0.230 O19 HL8 23 HL8 CL4 CL2 CL 0 0 N N N -0.632 35.368 -5.317 -1.088 -0.014 3.117 CL4 HL8 24 HL8 CL3 CL3 CL 0 0 N N N -6.949 38.933 -7.030 1.597 -4.470 -0.334 CL3 HL8 25 HL8 N22 N3 N 0 1 N N N -3.895 31.468 -8.385 3.035 1.259 -0.916 N22 HL8 26 HL8 O27 O2 O 0 1 N N N -7.270 30.577 -7.323 7.279 2.126 -0.182 O27 HL8 27 HL8 O28 O3 O 0 1 N N N -7.627 31.296 -9.434 6.436 0.196 0.487 O28 HL8 28 HL8 F29 F2 F 0 1 N N N 1.039 38.980 -8.770 -5.054 1.857 -1.837 F29 HL8 29 HL8 F30 F3 F 0 1 N N N 1.078 37.838 -10.639 -6.032 0.516 -0.267 F30 HL8 30 HL8 C31 C19 C 0 1 N N N 0.656 35.216 -8.933 -2.343 2.767 0.456 C31 HL8 31 HL8 H1 H1 H 0 1 N N N -3.000 31.164 -5.988 3.436 0.945 1.677 H1 HL8 32 HL8 H2 H2 H 0 1 N N N -1.639 32.742 -4.660 1.715 0.417 3.354 H2 HL8 33 HL8 H3 H3 H 0 1 N N N -4.062 35.026 -6.275 -3.221 -3.526 -0.384 H3 HL8 34 HL8 H4 H4 H 0 1 N N N -6.558 36.197 -5.753 -1.302 -5.415 -0.467 H4 HL8 35 HL8 H5 H5 H 0 1 N N N -4.004 31.169 -10.528 4.051 -0.415 -1.834 H5 HL8 36 HL8 H6 H6 H 0 1 N N N -5.107 32.438 -9.896 4.162 -0.356 -0.021 H6 HL8 37 HL8 H7 H7 H 0 1 N N N -5.486 29.493 -9.579 5.327 1.665 -2.070 H7 HL8 38 HL8 H8 H8 H 0 1 N N N -4.765 30.282 -6.795 4.058 2.268 0.700 H8 HL8 39 HL8 H9 H9 H 0 1 N N N -3.718 29.359 -7.925 3.908 3.237 -0.830 H9 HL8 40 HL8 H10 H10 H 0 1 N N N -8.174 30.862 -7.264 8.047 1.962 0.382 H10 HL8 41 HL8 H11 H11 H 0 1 N N N 1.362 35.266 -8.091 -2.559 2.935 1.511 H11 HL8 42 HL8 H12 H12 H 0 1 N N N 0.302 34.182 -9.054 -1.313 3.058 0.246 H12 HL8 43 HL8 H13 H13 H 0 1 N N N 1.162 35.540 -9.855 -3.021 3.364 -0.154 H13 HL8 44 # # 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 HL8 F30 C14 SING N N 1 HL8 F15 C14 SING N N 2 HL8 CL8 C5 SING N N 3 HL8 C14 C11 SING N N 4 HL8 C14 F29 SING N N 5 HL8 C23 C24 SING N N 6 HL8 C23 N22 SING N N 7 HL8 O28 C26 DOUB N N 8 HL8 C11 C12 DOUB Y N 9 HL8 C11 N10 SING Y N 10 HL8 C24 C26 SING N N 11 HL8 C24 C25 SING N N 12 HL8 C31 C12 SING N N 13 HL8 C12 N7 SING Y N 14 HL8 N10 C9 DOUB Y N 15 HL8 C26 O27 SING N N 16 HL8 N22 C25 SING N N 17 HL8 N22 C6 SING N N 18 HL8 C5 C6 DOUB Y N 19 HL8 C5 C4 SING Y N 20 HL8 N7 C9 SING Y N 21 HL8 N7 C4 SING N N 22 HL8 C9 C13 SING N N 23 HL8 C6 C1 SING Y N 24 HL8 O19 C13 SING Y N 25 HL8 O19 C18 SING Y N 26 HL8 C4 C3 DOUB Y N 27 HL8 C13 C16 DOUB Y N 28 HL8 CL3 C18 SING N N 29 HL8 C18 C17 DOUB Y N 30 HL8 C16 C17 SING Y N 31 HL8 C1 C2 DOUB Y N 32 HL8 C3 C2 SING Y N 33 HL8 C3 CL4 SING N N 34 HL8 C1 H1 SING N N 35 HL8 C2 H2 SING N N 36 HL8 C16 H3 SING N N 37 HL8 C17 H4 SING N N 38 HL8 C23 H5 SING N N 39 HL8 C23 H6 SING N N 40 HL8 C24 H7 SING N N 41 HL8 C25 H8 SING N N 42 HL8 C25 H9 SING N N 43 HL8 O27 H10 SING N N 44 HL8 C31 H11 SING N N 45 HL8 C31 H12 SING N N 46 HL8 C31 H13 SING N N 47 # # 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 HL8 InChI InChI 1.03 "InChI=1S/C19H13Cl3F3N3O3/c1-8-16(19(23,24)25)26-17(12-4-5-13(21)31-12)28(8)15-10(20)2-3-11(14(15)22)27-6-9(7-27)18(29)30/h2-5,9H,6-7H2,1H3,(H,29,30)" HL8 InChIKey InChI 1.03 XHCGKVYORHHKEM-UHFFFAOYSA-N HL8 SMILES_CANONICAL CACTVS 3.385 "Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)ccc(N4CC(C4)C(O)=O)c3Cl" HL8 SMILES CACTVS 3.385 "Cc1n(c(nc1C(F)(F)F)c2oc(Cl)cc2)c3c(Cl)ccc(N4CC(C4)C(O)=O)c3Cl" HL8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(nc(n1c2c(ccc(c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F)(F)F" HL8 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(nc(n1c2c(ccc(c2Cl)N3CC(C3)C(=O)O)Cl)c4ccc(o4)Cl)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id HL8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HL8 "Create component" 2018-12-13 EBI HL8 "Initial release" 2019-11-27 RCSB ##