data_976 # _chem_comp.id 976 _chem_comp.name "(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 Cl N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-02-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 353.842 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 976 _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 3LPU _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 976 N N N 0 1 Y N N 37.440 33.969 5.673 -0.371 -2.685 -0.111 N 976 1 976 CL CL CL 0 0 N N N 39.814 28.522 6.101 -5.377 0.340 -0.232 CL 976 2 976 C1 C1 C 0 1 Y N N 39.111 30.159 5.964 -3.884 -0.545 -0.196 C1 976 3 976 O1 O1 O 0 1 N N N 34.375 33.776 8.719 2.414 -1.302 2.103 O1 976 4 976 C2 C2 C 0 1 Y N N 39.905 31.258 5.639 -3.908 -1.938 -0.250 C2 976 5 976 O2 O2 O 0 1 N N N 32.637 34.875 8.022 4.190 -0.068 1.650 O2 976 6 976 C3 C3 C 0 1 Y N N 39.365 32.541 5.539 -2.756 -2.661 -0.223 C3 976 7 976 C4 C4 C 0 1 Y N N 38.006 32.737 5.762 -1.518 -1.999 -0.140 C4 976 8 976 C5 C5 C 0 1 Y N N 37.182 31.549 6.105 -1.497 -0.584 -0.085 C5 976 9 976 C6 C6 C 0 1 Y N N 37.752 30.295 6.197 -2.702 0.130 -0.115 C6 976 10 976 C7 C7 C 0 1 Y N N 36.112 34.189 5.891 0.792 -2.084 -0.033 C7 976 11 976 C8 C8 C 0 1 Y N N 35.189 33.080 6.239 0.901 -0.700 0.025 C8 976 12 976 C9 C9 C 0 1 Y N N 35.739 31.727 6.360 -0.248 0.080 -0.001 C9 976 13 976 C10 C10 C 0 1 Y N N 34.885 30.567 6.685 -0.170 1.558 0.058 C10 976 14 976 C11 C11 C 0 1 N N S 33.747 33.284 6.484 2.257 -0.049 0.114 C11 976 15 976 C12 C12 C 0 1 N N N 33.601 33.995 7.804 2.959 -0.519 1.362 C12 976 16 976 C13 C13 C 0 1 N N N 33.134 34.070 5.324 3.088 -0.431 -1.113 C13 976 17 976 C14 C14 C 0 1 N N N 32.858 33.163 4.125 4.416 0.327 -1.086 C14 976 18 976 C15 C15 C 0 1 N N N 31.870 32.064 4.466 5.247 -0.055 -2.313 C15 976 19 976 C16 C16 C 0 1 N N N 35.557 35.583 5.775 2.047 -2.918 -0.005 C16 976 20 976 C17 C17 C 0 1 Y N N 34.510 30.286 7.990 -0.693 2.244 1.154 C17 976 21 976 C18 C18 C 0 1 Y N N 33.711 29.177 8.235 -0.618 3.621 1.203 C18 976 22 976 C19 C19 C 0 1 Y N N 33.293 28.354 7.192 -0.024 4.321 0.168 C19 976 23 976 C20 C20 C 0 1 Y N N 33.672 28.645 5.887 0.496 3.647 -0.922 C20 976 24 976 C21 C21 C 0 1 Y N N 34.473 29.754 5.637 0.432 2.270 -0.980 C21 976 25 976 H2 H2 H 0 1 N N N 40.960 31.113 5.461 -4.856 -2.451 -0.314 H2 976 26 976 HO2 HO2 H 0 1 N N N 32.710 35.212 8.907 4.600 -0.398 2.461 HO2 976 27 976 H3 H3 H 0 1 N N N 40.000 33.378 5.289 -2.791 -3.740 -0.266 H3 976 28 976 H6 H6 H 0 1 N N N 37.149 29.435 6.446 -2.695 1.209 -0.074 H6 976 29 976 H11 H11 H 0 1 N N N 33.207 32.327 6.538 2.139 1.034 0.149 H11 976 30 976 H13 H13 H 0 1 N N N 32.186 34.517 5.658 3.281 -1.504 -1.101 H13 976 31 976 H13A H13A H 0 0 N N N 33.836 34.860 5.019 2.539 -0.171 -2.019 H13A 976 32 976 H14 H14 H 0 1 N N N 32.440 33.773 3.310 4.223 1.400 -1.098 H14 976 33 976 H14A H14A H 0 0 N N N 33.804 32.701 3.807 4.965 0.067 -0.181 H14A 976 34 976 H15 H15 H 0 1 N N N 31.699 31.436 3.579 5.440 -1.128 -2.301 H15 976 35 976 H15A H15A H 0 0 N N N 32.276 31.446 5.280 4.699 0.205 -3.218 H15A 976 36 976 H15B H15B H 0 0 N N N 30.918 32.513 4.786 6.193 0.485 -2.293 H15B 976 37 976 H16 H16 H 0 1 N N N 36.366 36.279 5.510 2.398 -3.081 -1.024 H16 976 38 976 H16A H16A H 0 0 N N N 34.783 35.606 4.993 2.816 -2.398 0.566 H16A 976 39 976 H16B H16B H 0 0 N N N 35.116 35.883 6.737 1.834 -3.879 0.463 H16B 976 40 976 H17 H17 H 0 1 N N N 34.834 30.919 8.803 -1.157 1.698 1.962 H17 976 41 976 H18 H18 H 0 1 N N N 33.410 28.950 9.247 -1.023 4.153 2.051 H18 976 42 976 H19 H19 H 0 1 N N N 32.676 27.492 7.397 0.032 5.399 0.211 H19 976 43 976 H20 H20 H 0 1 N N N 33.347 28.014 5.073 0.957 4.199 -1.727 H20 976 44 976 H21 H21 H 0 1 N N N 34.775 29.984 4.626 0.843 1.744 -1.829 H21 976 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 976 N C4 DOUB Y N 1 976 N C7 SING Y N 2 976 CL C1 SING N N 3 976 C1 C2 SING Y N 4 976 C1 C6 DOUB Y N 5 976 O1 C12 DOUB N N 6 976 C2 C3 DOUB Y N 7 976 O2 C12 SING N N 8 976 C3 C4 SING Y N 9 976 C4 C5 SING Y N 10 976 C5 C6 SING Y N 11 976 C5 C9 DOUB Y N 12 976 C7 C8 DOUB Y N 13 976 C7 C16 SING N N 14 976 C8 C9 SING Y N 15 976 C8 C11 SING N N 16 976 C9 C10 SING Y N 17 976 C10 C17 DOUB Y N 18 976 C10 C21 SING Y N 19 976 C11 C12 SING N N 20 976 C11 C13 SING N N 21 976 C13 C14 SING N N 22 976 C14 C15 SING N N 23 976 C17 C18 SING Y N 24 976 C18 C19 DOUB Y N 25 976 C19 C20 SING Y N 26 976 C20 C21 DOUB Y N 27 976 C2 H2 SING N N 28 976 O2 HO2 SING N N 29 976 C3 H3 SING N N 30 976 C6 H6 SING N N 31 976 C11 H11 SING N N 32 976 C13 H13 SING N N 33 976 C13 H13A SING N N 34 976 C14 H14 SING N N 35 976 C14 H14A SING N N 36 976 C15 H15 SING N N 37 976 C15 H15A SING N N 38 976 C15 H15B SING N N 39 976 C16 H16 SING N N 40 976 C16 H16A SING N N 41 976 C16 H16B SING N N 42 976 C17 H17 SING N N 43 976 C18 H18 SING N N 44 976 C19 H19 SING N N 45 976 C20 H20 SING N N 46 976 C21 H21 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 976 SMILES_CANONICAL CACTVS 3.352 "CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3" 976 SMILES CACTVS 3.352 "CCC[CH](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3" 976 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC[C@@H](c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O" 976 SMILES "OpenEye OEToolkits" 1.7.0 "CCCC(c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O" 976 InChI InChI 1.03 "InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1" 976 InChIKey InChI 1.03 XRPUJSGGRFQZPJ-INIZCTEOSA-N # 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 976 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2S)-2-(6-chloro-2-methyl-4-phenyl-quinolin-3-yl)pentanoic 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 976 "Create component" 2010-02-19 PDBJ 976 "Modify aromatic_flag" 2011-06-04 RCSB 976 "Modify descriptor" 2011-06-04 RCSB #