data_JTU # _chem_comp.id JTU _chem_comp.name "6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-02 _chem_comp.pdbx_modified_date 2014-03-21 _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 398.293 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JTU _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 4JTU _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 JTU C1 C1 C 0 1 N N N -33.044 -7.395 -0.461 8.760 -0.400 1.027 C1 JTU 1 JTU C2 C2 C 0 1 N N N -32.707 -6.973 0.958 7.231 -0.404 1.089 C2 JTU 2 JTU C3 C3 C 0 1 N N R -31.598 -7.862 1.515 6.663 -0.404 -0.332 C3 JTU 3 JTU C4 C4 C 0 1 N N N -31.007 -7.181 2.767 7.044 -1.710 -1.033 C4 JTU 4 JTU C5 C5 C 0 1 Y N N -32.094 -9.146 1.818 5.162 -0.285 -0.273 C5 JTU 5 JTU C8 C8 C 0 1 Y N N -33.038 -9.332 2.834 4.532 0.788 -0.877 C8 JTU 6 JTU C9 C9 C 0 1 Y N N -33.523 -10.612 3.116 3.158 0.903 -0.826 C9 JTU 7 JTU C6 C6 C 0 1 Y N N -31.643 -10.252 1.087 4.419 -1.252 0.381 C6 JTU 8 JTU C7 C7 C 0 1 Y N N -32.129 -11.535 1.370 3.044 -1.147 0.439 C7 JTU 9 JTU C10 C10 C 0 1 Y N N -33.063 -11.727 2.399 2.404 -0.065 -0.164 C10 JTU 10 JTU C11 C11 C 0 1 Y N N -33.558 -13.021 2.650 0.927 0.052 -0.105 C11 JTU 11 JTU N1 N1 N 0 1 Y N N -34.029 -13.660 1.563 0.201 -1.044 -0.144 N1 JTU 12 JTU C12 C12 C 0 1 Y N N -34.528 -14.897 1.631 -1.132 -1.020 -0.096 C12 JTU 13 JTU C13 C13 C 0 1 Y N N -34.986 -15.494 0.451 -1.882 -2.210 -0.139 C13 JTU 14 JTU C14 C14 C 0 1 Y N N -35.514 -16.782 0.489 -3.241 -2.153 -0.087 C14 JTU 15 JTU C15 C15 C 0 1 Y N N -35.580 -17.465 1.705 -3.907 -0.932 0.008 C15 JTU 16 JTU BR1 BR1 BR 0 0 N N N -36.303 -19.193 1.741 -5.797 -0.902 0.077 BR1 JTU 17 JTU C16 C16 C 0 1 Y N N -35.122 -16.874 2.889 -3.212 0.242 0.052 C16 JTU 18 JTU C17 C17 C 0 1 Y N N -34.587 -15.579 2.865 -1.815 0.219 0.002 C17 JTU 19 JTU C18 C18 C 0 1 Y N N -34.113 -14.957 4.035 -1.028 1.452 0.046 C18 JTU 20 JTU C19 C19 C 0 1 N N N -34.177 -15.612 5.299 -1.679 2.776 0.147 C19 JTU 21 JTU O1 O1 O 0 1 N N N -33.409 -16.541 5.599 -1.908 3.257 1.238 O1 JTU 22 JTU O2 O2 O 0 1 N N N -35.008 -15.268 6.173 -2.016 3.447 -0.970 O2 JTU 23 JTU C20 C20 C 0 1 Y N N -33.595 -13.653 3.917 0.354 1.329 -0.004 C20 JTU 24 JTU C21 C21 C 0 1 N N N -33.118 -13.000 5.081 1.229 2.554 0.044 C21 JTU 25 JTU H1 H1 H 0 1 N N N -33.843 -6.751 -0.856 9.165 -0.400 2.039 H1 JTU 26 JTU H2 H2 H 0 1 N N N -32.150 -7.299 -1.094 9.105 -1.288 0.498 H2 JTU 27 JTU H3 H3 H 0 1 N N N -33.383 -8.441 -0.461 9.100 0.492 0.500 H3 JTU 28 JTU H4 H4 H 0 1 N N N -32.369 -5.926 0.957 6.892 -1.296 1.616 H4 JTU 29 JTU H5 H5 H 0 1 N N N -33.603 -7.068 1.589 6.886 0.484 1.618 H5 JTU 30 JTU H6 H6 H 0 1 N N N -30.803 -7.937 0.759 7.073 0.439 -0.887 H6 JTU 31 JTU H7 H7 H 0 1 N N N -30.205 -7.809 3.182 8.129 -1.796 -1.076 H7 JTU 32 JTU H8 H8 H 0 1 N N N -30.597 -6.198 2.491 6.634 -2.553 -0.478 H8 JTU 33 JTU H9 H9 H 0 1 N N N -31.797 -7.050 3.521 6.639 -1.710 -2.045 H9 JTU 34 JTU H10 H10 H 0 1 N N N -33.393 -8.484 3.402 5.117 1.538 -1.389 H10 JTU 35 JTU H11 H11 H 0 1 N N N -34.260 -10.744 3.894 2.667 1.741 -1.298 H11 JTU 36 JTU H12 H12 H 0 1 N N N -30.916 -10.115 0.300 4.916 -2.090 0.847 H12 JTU 37 JTU H13 H13 H 0 1 N N N -31.783 -12.380 0.793 2.465 -1.903 0.949 H13 JTU 38 JTU H14 H14 H 0 1 N N N -34.930 -14.958 -0.485 -1.382 -3.164 -0.213 H14 JTU 39 JTU H15 H15 H 0 1 N N N -35.870 -17.250 -0.417 -3.812 -3.069 -0.121 H15 JTU 40 JTU H16 H16 H 0 1 N N N -35.181 -17.416 3.821 -3.739 1.182 0.125 H16 JTU 41 JTU H17 H17 H 0 1 N N N -34.895 -15.807 6.947 -2.439 4.309 -0.854 H17 JTU 42 JTU H18 H18 H 0 1 N N N -33.940 -12.440 5.551 1.405 2.915 -0.970 H18 JTU 43 JTU H19 H19 H 0 1 N N N -32.733 -13.748 5.789 0.734 3.332 0.625 H19 JTU 44 JTU H20 H20 H 0 1 N N N -32.310 -12.305 4.807 2.182 2.302 0.510 H20 JTU 45 # 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 JTU C1 C2 SING N N 1 JTU C13 C14 DOUB Y N 2 JTU C13 C12 SING Y N 3 JTU C14 C15 SING Y N 4 JTU C2 C3 SING N N 5 JTU C6 C7 DOUB Y N 6 JTU C6 C5 SING Y N 7 JTU C7 C10 SING Y N 8 JTU C3 C5 SING N N 9 JTU C3 C4 SING N N 10 JTU N1 C12 DOUB Y N 11 JTU N1 C11 SING Y N 12 JTU C12 C17 SING Y N 13 JTU C15 BR1 SING N N 14 JTU C15 C16 DOUB Y N 15 JTU C5 C8 DOUB Y N 16 JTU C10 C11 SING N N 17 JTU C10 C9 DOUB Y N 18 JTU C11 C20 DOUB Y N 19 JTU C8 C9 SING Y N 20 JTU C17 C16 SING Y N 21 JTU C17 C18 DOUB Y N 22 JTU C20 C18 SING Y N 23 JTU C20 C21 SING N N 24 JTU C18 C19 SING N N 25 JTU C19 O1 DOUB N N 26 JTU C19 O2 SING N N 27 JTU C1 H1 SING N N 28 JTU C1 H2 SING N N 29 JTU C1 H3 SING N N 30 JTU C2 H4 SING N N 31 JTU C2 H5 SING N N 32 JTU C3 H6 SING N N 33 JTU C4 H7 SING N N 34 JTU C4 H8 SING N N 35 JTU C4 H9 SING N N 36 JTU C8 H10 SING N N 37 JTU C9 H11 SING N N 38 JTU C6 H12 SING N N 39 JTU C7 H13 SING N N 40 JTU C13 H14 SING N N 41 JTU C14 H15 SING N N 42 JTU C16 H16 SING N N 43 JTU O2 H17 SING N N 44 JTU C21 H18 SING N N 45 JTU C21 H19 SING N N 46 JTU C21 H20 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 JTU SMILES ACDLabs 12.01 "O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC" JTU InChI InChI 1.03 "InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1" JTU InChIKey InChI 1.03 YMJMVVCOCCXSSD-GFCCVEGCSA-N JTU SMILES_CANONICAL CACTVS 3.370 "CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C" JTU SMILES CACTVS 3.370 "CC[CH](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C" JTU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C" JTU SMILES "OpenEye OEToolkits" 1.7.6 "CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C" # 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 JTU "SYSTEMATIC NAME" ACDLabs 12.01 "6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid" JTU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-bromanyl-2-[4-[(2R)-butan-2-yl]phenyl]-3-methyl-quinoline-4-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 JTU "Create component" 2013-04-02 PDBJ JTU "Initial release" 2014-03-26 RCSB #