data_OJ7 # _chem_comp.id OJ7 _chem_comp.name "3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 Cl F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-25 _chem_comp.pdbx_modified_date 2019-10-18 _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 310.702 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJ7 _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 6PF1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 OJ7 C4 C1 C 0 1 Y N N -13.408 -8.895 4.806 -2.527 0.132 0.351 C4 OJ7 1 OJ7 C14 C2 C 0 1 Y N N -14.983 -7.211 1.926 0.534 0.584 -0.604 C14 OJ7 2 OJ7 C5 C3 C 0 1 Y N N -13.727 -8.780 6.172 -3.728 -0.566 0.134 C5 OJ7 3 OJ7 C6 C4 C 0 1 Y N N -12.850 -9.145 7.184 -4.940 0.067 0.385 C6 OJ7 4 OJ7 C11 C5 C 0 1 Y N N -14.891 -9.657 0.749 2.104 -1.146 0.805 C11 OJ7 5 OJ7 C7 C6 C 0 1 Y N N -11.627 -9.635 6.803 -4.956 1.367 0.841 C7 OJ7 6 OJ7 C8 C7 C 0 1 Y N N -11.284 -9.751 5.462 -3.770 2.055 1.055 C8 OJ7 7 OJ7 C9 C8 C 0 1 Y N N -12.161 -9.400 4.457 -2.559 1.446 0.814 C9 OJ7 8 OJ7 C10 C9 C 0 1 Y N N -14.684 -8.374 2.647 0.009 -0.531 0.052 C10 OJ7 9 OJ7 C12 C10 C 0 1 Y N N -15.136 -8.543 -0.044 2.691 -0.068 0.170 C12 OJ7 10 OJ7 C13 C11 C 0 1 Y N N -15.176 -7.299 0.570 1.897 0.819 -0.543 C13 OJ7 11 OJ7 N1 N1 N 0 1 Y N N -15.003 -8.273 6.260 -3.395 -1.826 -0.317 N1 OJ7 12 OJ7 N2 N2 N 0 1 Y N N -14.673 -9.588 2.066 0.804 -1.352 0.728 N2 OJ7 13 OJ7 C3 C12 C 0 1 Y N N -14.553 -8.397 4.090 -1.446 -0.800 -0.007 C3 OJ7 14 OJ7 C1 C13 C 0 1 N N N -16.868 -7.483 4.812 -1.313 -3.198 -0.842 C1 OJ7 15 OJ7 C2 C14 C 0 1 Y N N -15.503 -8.042 5.006 -2.040 -1.956 -0.394 C2 OJ7 16 OJ7 CL1 CL1 CL 0 0 N N N -15.024 -5.652 2.688 -0.506 1.657 -1.487 CL1 OJ7 17 OJ7 C15 C15 C 0 1 N N N -15.378 -8.647 -1.502 4.180 0.149 0.263 C15 OJ7 18 OJ7 F1 F1 F 0 1 N N N -14.642 -7.786 -2.173 4.467 0.938 1.382 F1 OJ7 19 OJ7 F2 F2 F 0 1 N N N -15.099 -9.853 -2.012 4.825 -1.086 0.385 F2 OJ7 20 OJ7 F3 F3 F 0 1 N N N -16.661 -8.380 -1.820 4.629 0.797 -0.893 F3 OJ7 21 OJ7 H1 H1 H 0 1 N N N -13.119 -9.047 8.225 -5.869 -0.459 0.221 H1 OJ7 22 OJ7 H2 H2 H 0 1 N N N -14.876 -10.628 0.277 2.719 -1.836 1.363 H2 OJ7 23 OJ7 H3 H3 H 0 1 N N N -10.918 -9.936 7.560 -5.900 1.855 1.035 H3 OJ7 24 OJ7 H4 H4 H 0 1 N N N -10.306 -10.126 5.200 -3.797 3.074 1.413 H4 OJ7 25 OJ7 H5 H5 H 0 1 N N N -11.884 -9.515 3.419 -1.638 1.984 0.982 H5 OJ7 26 OJ7 H6 H6 H 0 1 N N N -15.357 -6.409 -0.014 2.333 1.673 -1.040 H6 OJ7 27 OJ7 H7 H7 H 0 1 N N N -15.493 -8.099 7.114 -4.034 -2.520 -0.545 H7 OJ7 28 OJ7 H8 H8 H 0 1 N N N -17.595 -8.306 4.739 -1.033 -3.789 0.030 H8 OJ7 29 OJ7 H9 H9 H 0 1 N N N -17.126 -6.841 5.667 -1.964 -3.787 -1.487 H9 OJ7 30 OJ7 H10 H10 H 0 1 N N N -16.893 -6.889 3.887 -0.416 -2.915 -1.392 H10 OJ7 31 # # 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 OJ7 F1 C15 SING N N 1 OJ7 F2 C15 SING N N 2 OJ7 F3 C15 SING N N 3 OJ7 C15 C12 SING N N 4 OJ7 C12 C13 DOUB Y N 5 OJ7 C12 C11 SING Y N 6 OJ7 C13 C14 SING Y N 7 OJ7 C11 N2 DOUB Y N 8 OJ7 C14 C10 DOUB Y N 9 OJ7 C14 CL1 SING N N 10 OJ7 N2 C10 SING Y N 11 OJ7 C10 C3 SING N N 12 OJ7 C3 C4 SING Y N 13 OJ7 C3 C2 DOUB Y N 14 OJ7 C9 C4 DOUB Y N 15 OJ7 C9 C8 SING Y N 16 OJ7 C4 C5 SING Y N 17 OJ7 C1 C2 SING N N 18 OJ7 C2 N1 SING Y N 19 OJ7 C8 C7 DOUB Y N 20 OJ7 C5 N1 SING Y N 21 OJ7 C5 C6 DOUB Y N 22 OJ7 C7 C6 SING Y N 23 OJ7 C6 H1 SING N N 24 OJ7 C11 H2 SING N N 25 OJ7 C7 H3 SING N N 26 OJ7 C8 H4 SING N N 27 OJ7 C9 H5 SING N N 28 OJ7 C13 H6 SING N N 29 OJ7 N1 H7 SING N N 30 OJ7 C1 H8 SING N N 31 OJ7 C1 H9 SING N N 32 OJ7 C1 H10 SING N N 33 # # 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 OJ7 SMILES ACDLabs 12.01 "c31c(nc(c1c2c(Cl)cc(cn2)C(F)(F)F)C)cccc3" OJ7 InChI InChI 1.03 "InChI=1S/C15H10ClF3N2/c1-8-13(10-4-2-3-5-12(10)21-8)14-11(16)6-9(7-20-14)15(17,18)19/h2-7,21H,1H3" OJ7 InChIKey InChI 1.03 DFUZKSKLYCWMQD-UHFFFAOYSA-N OJ7 SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c2ccccc2c1c3ncc(cc3Cl)C(F)(F)F" OJ7 SMILES CACTVS 3.385 "Cc1[nH]c2ccccc2c1c3ncc(cc3Cl)C(F)(F)F" OJ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c2ccccc2[nH]1)c3c(cc(cn3)C(F)(F)F)Cl" OJ7 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c2ccccc2[nH]1)c3c(cc(cn3)C(F)(F)F)Cl" # # 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 OJ7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole" OJ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1~{H}-indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OJ7 "Create component" 2019-06-25 RCSB OJ7 "Initial release" 2019-10-23 RCSB ##