data_PUV # _chem_comp.id PUV _chem_comp.name "2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 F N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-26 _chem_comp.pdbx_modified_date 2019-11-01 _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 471.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PUV _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 6U2P _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 PUV C22 C1 C 0 1 Y N N -10.140 -24.368 27.746 2.122 -2.738 -1.508 C22 PUV 1 PUV C21 C2 C 0 1 Y N N -9.052 -24.888 27.070 2.738 -1.534 -1.255 C21 PUV 2 PUV C5 C3 C 0 1 Y N N -5.004 -25.924 27.280 2.879 3.484 0.208 C5 PUV 3 PUV C2 C4 C 0 1 Y N N -6.203 -25.165 24.904 1.677 1.008 -0.026 C2 PUV 4 PUV C25 C5 C 0 1 Y N N -10.478 -26.267 25.738 2.998 -2.139 1.064 C25 PUV 5 PUV C15 C6 C 0 1 Y N N -10.146 -21.178 26.287 -6.686 -1.256 0.914 C15 PUV 6 PUV C16 C7 C 0 1 Y N N -10.603 -21.926 25.221 -7.018 -0.340 0.003 C16 PUV 7 PUV C23 C8 C 0 1 Y N N -11.419 -24.786 27.418 1.933 -3.657 -0.470 C23 PUV 8 PUV C C9 C 0 1 Y N N -4.339 -25.098 26.400 1.511 3.396 -0.001 C PUV 9 PUV C1 C10 C 0 1 Y N N -4.930 -24.710 25.199 0.911 2.160 -0.121 C1 PUV 10 PUV C20 C11 C 0 1 Y N N -9.210 -25.840 26.081 3.178 -1.230 0.029 C20 PUV 11 PUV C3 C12 C 0 1 Y N N -6.860 -25.998 25.782 3.043 1.090 0.178 C3 PUV 12 PUV C4 C13 C 0 1 Y N N -6.269 -26.395 26.977 3.649 2.338 0.296 C4 PUV 13 PUV C24 C14 C 0 1 Y N N -11.561 -25.733 26.411 2.376 -3.347 0.822 C24 PUV 14 PUV C13 C15 C 0 1 Y N N -8.198 -21.722 25.399 -4.650 -0.377 0.679 C13 PUV 15 PUV C26 C16 C 0 1 N N N -12.589 -24.224 28.168 1.269 -4.944 -0.734 C26 PUV 16 PUV C10 C17 C 0 1 N N N -6.219 -22.234 24.063 -2.591 0.720 0.254 C10 PUV 17 PUV C6 C18 C 0 1 N N N -2.966 -24.670 26.826 0.716 4.674 -0.091 C6 PUV 18 PUV C7 C19 C 0 1 N N N -2.459 -23.496 26.034 -0.645 4.397 -0.730 C7 PUV 19 PUV C8 C20 C 0 1 N N R -4.197 -23.794 24.220 -0.570 2.016 -0.362 C8 PUV 20 PUV C17 C21 C 0 1 N N N -4.195 -24.385 22.802 -0.811 1.680 -1.835 C17 PUV 21 PUV C18 C22 C 0 1 N N N -6.526 -27.410 29.150 5.542 3.743 0.606 C18 PUV 22 PUV C9 C23 C 0 1 N N N -4.717 -22.342 24.214 -1.115 0.884 0.510 C9 PUV 23 PUV N14 N1 N 0 1 Y N N -8.778 -21.069 26.379 -5.412 -1.251 1.259 N14 PUV 24 PUV N12 N2 N 0 1 N N N -6.821 -21.807 25.220 -3.289 -0.225 0.915 N12 PUV 25 PUV N N3 N 0 1 N N N -2.759 -23.700 24.581 -1.267 3.262 -0.030 N PUV 26 PUV O27 O1 O 0 1 N N N -12.469 -23.125 28.779 0.842 -5.240 -1.978 O27 PUV 27 PUV O28 O2 O 0 1 N N N -13.647 -24.900 28.168 1.105 -5.741 0.169 O28 PUV 28 PUV O11 O3 O 0 1 N N N -6.810 -22.515 23.030 -3.151 1.437 -0.547 O11 PUV 29 PUV O19 O4 O 0 1 N N N -8.131 -26.416 25.394 3.789 -0.043 0.271 O19 PUV 30 PUV O O5 O 0 1 N N N -7.008 -27.235 27.811 4.991 2.429 0.495 O PUV 31 PUV F F1 F 0 1 N N N -12.770 -26.172 26.039 2.201 -4.232 1.828 F PUV 32 PUV S S1 S 0 1 Y N N -9.276 -22.502 24.303 -5.566 0.568 -0.412 S PUV 33 PUV H1 H1 H 0 1 N N N -9.993 -23.638 28.528 1.781 -2.972 -2.505 H1 PUV 34 PUV H2 H2 H 0 1 N N N -8.059 -24.544 27.320 2.880 -0.824 -2.056 H2 PUV 35 PUV H3 H3 H 0 1 N N N -4.535 -26.205 28.211 3.347 4.453 0.300 H3 PUV 36 PUV H4 H4 H 0 1 N N N -6.682 -24.866 23.983 1.205 0.041 -0.117 H4 PUV 37 PUV H5 H5 H 0 1 N N N -10.620 -27.003 24.960 3.341 -1.898 2.059 H5 PUV 38 PUV H6 H6 H 0 1 N N N -10.814 -20.712 26.997 -7.403 -1.944 1.338 H6 PUV 39 PUV H7 H7 H 0 1 N N N -11.642 -22.119 24.999 -8.004 -0.183 -0.409 H7 PUV 40 PUV H8 H8 H 0 1 N N N -2.274 -25.514 26.688 0.571 5.080 0.909 H8 PUV 41 PUV H9 H9 H 0 1 N N N -2.997 -24.391 27.890 1.260 5.396 -0.700 H9 PUV 42 PUV H10 H10 H 0 1 N N N -1.372 -23.403 26.173 -1.280 5.279 -0.635 H10 PUV 43 PUV H11 H11 H 0 1 N N N -2.953 -22.578 26.384 -0.513 4.153 -1.784 H11 PUV 44 PUV H12 H12 H 0 1 N N N -3.820 -25.419 22.836 -0.431 2.489 -2.459 H12 PUV 45 PUV H13 H13 H 0 1 N N N -5.219 -24.379 22.401 -0.293 0.754 -2.085 H13 PUV 46 PUV H14 H14 H 0 1 N N N -3.544 -23.780 22.154 -1.880 1.557 -2.009 H14 PUV 47 PUV H15 H15 H 0 1 N N N -7.196 -28.091 29.695 5.343 4.299 -0.310 H15 PUV 48 PUV H16 H16 H 0 1 N N N -5.513 -27.838 29.122 5.085 4.259 1.451 H16 PUV 49 PUV H17 H17 H 0 1 N N N -6.499 -26.436 29.660 6.619 3.674 0.763 H17 PUV 50 PUV H18 H18 H 0 1 N N N -4.245 -21.807 23.377 -0.954 1.124 1.561 H18 PUV 51 PUV H19 H19 H 0 1 N N N -4.428 -21.866 25.163 -0.599 -0.044 0.266 H19 PUV 52 PUV H20 H20 H 0 1 N N N -6.232 -21.540 25.983 -2.841 -0.799 1.556 H20 PUV 53 PUV H21 H21 H 0 1 N N N -2.315 -24.549 24.293 -2.250 3.196 -0.250 H21 PUV 54 PUV H23 H23 H 0 1 N N N -13.286 -22.915 29.217 0.412 -6.097 -2.103 H23 PUV 55 # # 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 PUV C17 C8 SING N N 1 PUV O11 C10 DOUB N N 2 PUV C10 C9 SING N N 3 PUV C10 N12 SING N N 4 PUV C9 C8 SING N N 5 PUV C8 N SING N N 6 PUV C8 C1 SING N N 7 PUV S C16 SING Y N 8 PUV S C13 SING Y N 9 PUV N C7 SING N N 10 PUV C2 C1 DOUB Y N 11 PUV C2 C3 SING Y N 12 PUV C1 C SING Y N 13 PUV N12 C13 SING N N 14 PUV C16 C15 DOUB Y N 15 PUV O19 C3 SING N N 16 PUV O19 C20 SING N N 17 PUV C13 N14 DOUB Y N 18 PUV C25 C20 DOUB Y N 19 PUV C25 C24 SING Y N 20 PUV C3 C4 DOUB Y N 21 PUV C7 C6 SING N N 22 PUV F C24 SING N N 23 PUV C20 C21 SING Y N 24 PUV C15 N14 SING Y N 25 PUV C C6 SING N N 26 PUV C C5 DOUB Y N 27 PUV C24 C23 DOUB Y N 28 PUV C4 C5 SING Y N 29 PUV C4 O SING N N 30 PUV C21 C22 DOUB Y N 31 PUV C23 C22 SING Y N 32 PUV C23 C26 SING N N 33 PUV O C18 SING N N 34 PUV O28 C26 DOUB N N 35 PUV C26 O27 SING N N 36 PUV C22 H1 SING N N 37 PUV C21 H2 SING N N 38 PUV C5 H3 SING N N 39 PUV C2 H4 SING N N 40 PUV C25 H5 SING N N 41 PUV C15 H6 SING N N 42 PUV C16 H7 SING N N 43 PUV C6 H8 SING N N 44 PUV C6 H9 SING N N 45 PUV C7 H10 SING N N 46 PUV C7 H11 SING N N 47 PUV C17 H12 SING N N 48 PUV C17 H13 SING N N 49 PUV C17 H14 SING N N 50 PUV C18 H15 SING N N 51 PUV C18 H16 SING N N 52 PUV C18 H17 SING N N 53 PUV C9 H18 SING N N 54 PUV C9 H19 SING N N 55 PUV N12 H20 SING N N 56 PUV N H21 SING N N 57 PUV O27 H23 SING N N 58 # # 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 PUV SMILES ACDLabs 12.01 "c1cc(cc(c1C(O)=O)F)Oc2cc3c(cc2OC)CCNC3(C)CC(Nc4nccs4)=O" PUV InChI InChI 1.03 "InChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1" PUV InChIKey InChI 1.03 PZYUALDJGJBZEM-HSZRJFAPSA-N PUV SMILES_CANONICAL CACTVS 3.385 "COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4" PUV SMILES CACTVS 3.385 "COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4" PUV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(c(c3)F)C(=O)O)CC(=O)Nc4nccs4" PUV SMILES "OpenEye OEToolkits" 2.0.7 "CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(c(c3)F)C(=O)O)CC(=O)Nc4nccs4" # # 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 PUV "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-4-{[(1R)-6-methoxy-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid" PUV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-4-[[(1~{R})-6-methoxy-1-methyl-1-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2~{H}-isoquinolin-7-yl]oxy]benzoic 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 PUV "Create component" 2019-08-26 RCSB PUV "Initial release" 2019-11-06 RCSB ##