data_0DU # _chem_comp.id 0DU _chem_comp.name "N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H19 Cl2 F3 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-16 _chem_comp.pdbx_modified_date 2012-01-06 _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 527.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0DU _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 3V4V _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 0DU C10 C10 C 0 1 Y N N -12.841 13.926 42.782 2.139 -0.570 0.095 C10 0DU 1 0DU C13 C13 C 0 1 Y N N -14.535 16.235 43.105 -0.181 -2.069 0.289 C13 0DU 2 0DU C15 C15 C 0 1 N N S -16.890 17.235 42.777 -2.547 -2.227 -0.436 C15 0DU 3 0DU C17 C17 C 0 1 N N N -17.399 16.199 40.536 -3.415 0.041 -0.636 C17 0DU 4 0DU C20 C20 C 0 1 Y N N -16.299 15.726 38.291 -5.018 1.582 0.490 C20 0DU 5 0DU C22 C22 C 0 1 Y N N -16.188 15.834 36.906 -5.322 2.813 1.037 C22 0DU 6 0DU C24 C24 C 0 1 Y N N -18.155 17.208 36.895 -3.119 3.607 0.511 C24 0DU 7 0DU C01 C01 C 0 1 N N N -9.122 9.419 42.925 6.918 2.581 -0.319 C01 0DU 8 0DU C02 C02 C 0 1 N N N -10.109 10.541 42.797 5.668 1.747 -0.209 C02 0DU 9 0DU C03 C03 C 0 1 N N N -11.030 10.626 41.792 5.770 0.428 0.083 C03 0DU 10 0DU C04 C04 C 0 1 N N N -11.958 11.723 41.740 4.618 -0.358 0.190 C04 0DU 11 0DU C05 C05 C 0 1 N N N -12.911 11.754 40.546 4.722 -1.826 0.515 C05 0DU 12 0DU F06 F06 F 0 1 N N N -12.501 12.625 39.589 3.533 -2.257 1.112 F06 0DU 13 0DU F07 F07 F 0 1 N N N -14.164 12.090 40.795 4.942 -2.550 -0.662 F07 0DU 14 0DU F08 F08 F 0 1 N N N -12.979 10.574 39.908 5.789 -2.034 1.396 F08 0DU 15 0DU C09 C09 C 0 1 N N N -11.966 12.738 42.646 3.380 0.232 -0.009 C09 0DU 16 0DU C11 C11 C 0 1 Y N N -14.084 13.847 43.417 1.215 -0.303 1.105 C11 0DU 17 0DU C12 C12 C 0 1 Y N N -14.907 14.966 43.564 0.060 -1.053 1.196 C12 0DU 18 0DU C14 C14 C 0 1 N N N -15.437 17.442 43.284 -1.444 -2.885 0.394 C14 0DU 19 0DU N16 N16 N 0 1 N N N -16.952 17.283 41.287 -2.880 -0.922 0.140 N16 0DU 20 0DU O18 O18 O 0 1 N N N -17.878 15.178 41.002 -3.623 -0.173 -1.814 O18 0DU 21 0DU C19 C19 C 0 1 Y N N -17.316 16.332 39.024 -3.751 1.357 -0.054 C19 0DU 22 0DU CL1 CL1 CL 0 0 N N N -15.129 14.815 39.106 -6.205 0.315 0.484 CL1 0DU 23 0DU C23 C23 C 0 1 Y N N -17.124 16.582 36.203 -4.376 3.822 1.048 C23 0DU 24 0DU C25 C25 C 0 1 Y N N -18.226 17.071 38.278 -2.802 2.383 -0.045 C25 0DU 25 0DU CL2 CL2 CL 0 0 N N N -19.521 17.879 39.063 -1.224 2.115 -0.718 CL2 0DU 26 0DU C27 C27 C 0 1 N N N -17.749 18.395 43.400 -3.772 -3.105 -0.431 C27 0DU 27 0DU O28 O28 O 0 1 N N N -18.302 19.153 42.572 -4.815 -2.684 0.010 O28 0DU 28 0DU O29 O29 O 0 1 N N N -17.712 18.511 44.637 -3.704 -4.355 -0.915 O29 0DU 29 0DU C30 C30 C 0 1 Y N N -13.283 16.307 42.483 0.726 -2.332 -0.722 C30 0DU 30 0DU C31 C31 C 0 1 Y N N -12.454 15.191 42.333 1.887 -1.592 -0.821 C31 0DU 31 0DU C32 C32 C 0 1 N N N -10.980 12.664 43.742 3.320 1.614 -0.313 C32 0DU 32 0DU O33 O33 O 0 1 N N N -10.868 13.490 44.620 2.242 2.155 -0.492 O33 0DU 33 0DU N34 N34 N 0 1 N N N -10.082 11.548 43.760 4.457 2.331 -0.399 N34 0DU 34 0DU C35 C35 C 0 1 N N N -9.103 11.490 44.853 4.386 3.761 -0.709 C35 0DU 35 0DU H15 H15 H 0 1 N N N -17.270 16.269 43.142 -2.200 -2.093 -1.461 H15 0DU 36 0DU H22 H22 H 0 1 N N N -15.382 15.341 36.384 -6.301 2.989 1.458 H22 0DU 37 0DU H24 H24 H 0 1 N N N -18.892 17.794 36.365 -2.387 4.401 0.519 H24 0DU 38 0DU H01 H01 H 0 1 N N N -8.494 9.582 43.813 7.165 2.996 0.658 H01 0DU 39 0DU H01A H01A H 0 0 N N N -9.662 8.466 43.027 7.741 1.957 -0.668 H01A 0DU 40 0DU H01B H01B H 0 0 N N N -8.486 9.386 42.028 6.752 3.393 -1.028 H01B 0DU 41 0DU H03 H03 H 0 1 N N N -11.061 9.862 41.029 6.743 -0.016 0.235 H03 0DU 42 0DU H11 H11 H 0 1 N N N -14.417 12.895 43.804 1.403 0.490 1.814 H11 0DU 43 0DU H12 H12 H 0 1 N N N -15.865 14.848 44.049 -0.656 -0.847 1.977 H12 0DU 44 0DU H14 H14 H 0 1 N N N -15.478 17.686 44.356 -1.258 -3.891 0.019 H14 0DU 45 0DU H14A H14A H 0 0 N N N -14.997 18.286 42.733 -1.756 -2.938 1.437 H14A 0DU 46 0DU HN16 HN16 H 0 0 N N N -16.665 18.116 40.815 -2.714 -0.751 1.081 HN16 0DU 47 0DU H23 H23 H 0 1 N N N -17.052 16.676 35.130 -4.619 4.782 1.477 H23 0DU 48 0DU HO29 HO29 H 0 0 N N N -18.184 19.294 44.896 -4.515 -4.880 -0.891 HO29 0DU 49 0DU H30 H30 H 0 1 N N N -12.945 17.260 42.105 0.528 -3.120 -1.433 H30 0DU 50 0DU H31 H31 H 0 1 N N N -11.491 15.310 41.859 2.599 -1.803 -1.605 H31 0DU 51 0DU H35 H35 H 0 1 N N N -9.233 12.363 45.509 4.423 3.901 -1.789 H35 0DU 52 0DU H35A H35A H 0 0 N N N -9.257 10.569 45.434 3.454 4.171 -0.321 H35A 0DU 53 0DU H35B H35B H 0 0 N N N -8.086 11.494 44.434 5.229 4.275 -0.247 H35B 0DU 54 # 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 0DU C31 C10 DOUB Y N 1 0DU C09 C10 SING N N 2 0DU C10 C11 SING Y N 3 0DU C30 C13 DOUB Y N 4 0DU C13 C14 SING N N 5 0DU C13 C12 SING Y N 6 0DU N16 C15 SING N N 7 0DU C15 C14 SING N N 8 0DU C15 C27 SING N N 9 0DU C15 H15 SING N N 10 0DU C19 C17 SING N N 11 0DU C17 O18 DOUB N N 12 0DU C17 N16 SING N N 13 0DU C22 C20 DOUB Y N 14 0DU C20 C19 SING Y N 15 0DU C20 CL1 SING N N 16 0DU C23 C22 SING Y N 17 0DU C22 H22 SING N N 18 0DU C23 C24 DOUB Y N 19 0DU C24 C25 SING Y N 20 0DU C24 H24 SING N N 21 0DU C02 C01 SING N N 22 0DU C01 H01 SING N N 23 0DU C01 H01A SING N N 24 0DU C01 H01B SING N N 25 0DU C03 C02 DOUB N N 26 0DU C02 N34 SING N N 27 0DU C04 C03 SING N N 28 0DU C03 H03 SING N N 29 0DU C05 C04 SING N N 30 0DU C04 C09 DOUB N N 31 0DU F06 C05 SING N N 32 0DU F08 C05 SING N N 33 0DU C05 F07 SING N N 34 0DU C09 C32 SING N N 35 0DU C11 C12 DOUB Y N 36 0DU C11 H11 SING N N 37 0DU C12 H12 SING N N 38 0DU C14 H14 SING N N 39 0DU C14 H14A SING N N 40 0DU N16 HN16 SING N N 41 0DU C25 C19 DOUB Y N 42 0DU C23 H23 SING N N 43 0DU C25 CL2 SING N N 44 0DU O28 C27 DOUB N N 45 0DU C27 O29 SING N N 46 0DU O29 HO29 SING N N 47 0DU C31 C30 SING Y N 48 0DU C30 H30 SING N N 49 0DU C31 H31 SING N N 50 0DU C32 N34 SING N N 51 0DU C32 O33 DOUB N N 52 0DU N34 C35 SING N N 53 0DU C35 H35 SING N N 54 0DU C35 H35A SING N N 55 0DU C35 H35B SING N N 56 # 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 0DU SMILES ACDLabs 12.01 "O=C3C(c1ccc(cc1)CC(C(=O)O)NC(=O)c2c(Cl)cccc2Cl)=C(C=C(N3C)C)C(F)(F)F" 0DU InChI InChI 1.03 "InChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1" 0DU InChIKey InChI 1.03 IBAZQIKVHCLTHH-SFHVURJKSA-N 0DU SMILES_CANONICAL CACTVS 3.370 "CN1C(=CC(=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C" 0DU SMILES CACTVS 3.370 "CN1C(=CC(=C(C1=O)c2ccc(C[CH](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C" 0DU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=CC(=C(C(=O)N1C)c2ccc(cc2)C[C@@H](C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F" 0DU SMILES "OpenEye OEToolkits" 1.7.6 "CC1=CC(=C(C(=O)N1C)c2ccc(cc2)CC(C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)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 0DU "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine" 0DU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[2,6-bis(chloranyl)phenyl]carbonylamino]-3-[4-[1,6-dimethyl-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]phenyl]propanoic 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 0DU "Create component" 2011-12-16 RCSB #