data_E3S # _chem_comp.id E3S _chem_comp.name "(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H28 F N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-30 _chem_comp.pdbx_modified_date 2018-03-16 _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 481.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E3S _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 6BR2 _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 E3S C4 C1 C 0 1 Y N N -12.977 -26.989 -0.399 0.208 4.296 1.037 C4 E3S 1 E3S C5 C2 C 0 1 Y N N -11.808 -26.553 0.210 -0.036 2.946 1.176 C5 E3S 2 E3S C6 C3 C 0 1 Y N N -11.776 -26.277 1.585 -0.775 2.259 0.221 C6 E3S 3 E3S C7 C4 C 0 1 N N R -10.474 -25.826 2.234 -0.991 0.781 0.430 C7 E3S 4 E3S C10 C5 C 0 1 N N N -12.095 -24.946 4.039 -1.896 0.743 -1.912 C10 E3S 5 E3S C13 C6 C 0 1 Y N N -14.110 -26.896 1.724 -1.023 4.287 -1.020 C13 E3S 6 E3S C17 C7 C 0 1 N N N -10.118 -22.330 4.994 -4.991 -1.932 -0.422 C17 E3S 7 E3S C26 C8 C 0 1 Y N N -8.389 -28.882 1.316 2.612 -0.277 0.686 C26 E3S 8 E3S C28 C9 C 0 1 Y N N -7.308 -30.529 -0.102 5.008 -0.177 0.610 C28 E3S 9 E3S C1 C10 C 0 1 N N N -16.208 -26.663 -0.887 0.722 6.942 0.802 C1 E3S 10 E3S O2 O1 O 0 1 N N N -15.319 -27.593 -0.237 -0.047 6.302 -0.219 O2 E3S 11 E3S C3 C11 C 0 1 Y N N -14.152 -27.159 0.351 -0.286 4.972 -0.070 C3 E3S 12 E3S N9 N1 N 0 1 N N N -10.707 -25.086 3.504 -2.001 0.292 -0.514 N9 E3S 13 E3S C11 C12 C 0 1 N N N -12.953 -26.186 3.812 -2.107 2.256 -1.933 C11 E3S 14 E3S C12 C13 C 0 1 Y N N -12.927 -26.464 2.335 -1.274 2.929 -0.874 C12 E3S 15 E3S C14 C14 C 0 1 N N N -9.650 -24.524 4.163 -2.986 -0.539 -0.118 C14 E3S 16 E3S O15 O2 O 0 1 N N N -8.528 -24.633 3.715 -3.049 -0.896 1.039 O15 E3S 17 E3S C16 C15 C 0 1 N N N -9.799 -23.730 5.444 -4.008 -1.024 -1.114 C16 E3S 18 E3S C18 C16 C 0 1 N N N -11.330 -21.727 5.012 -6.191 -1.571 0.094 C18 E3S 19 E3S C19 C17 C 0 1 N N N -11.086 -20.442 4.459 -6.718 -2.775 0.625 C19 E3S 20 E3S O20 O3 O 0 1 N N N -11.995 -19.450 4.266 -7.789 -2.925 1.190 O20 E3S 21 E3S N21 N2 N 0 1 N N N -9.808 -20.409 4.175 -5.789 -3.720 0.374 N21 E3S 22 E3S O22 O4 O 0 1 N N N -9.260 -21.453 4.457 -4.843 -3.243 -0.209 O22 E3S 23 E3S C23 C18 C 0 1 N N N -9.774 -27.146 2.429 0.306 0.048 0.202 C23 E3S 24 E3S O24 O5 O 0 1 N N N -9.935 -27.739 3.474 0.381 -0.797 -0.666 O24 E3S 25 E3S N25 N3 N 0 1 N N N -9.004 -27.625 1.410 1.383 0.331 0.961 N25 E3S 26 E3S C27 C19 C 0 1 Y N N -7.850 -29.259 0.086 3.795 0.424 0.883 C27 E3S 27 E3S C29 C20 C 0 1 Y N N -7.316 -31.478 0.919 5.047 -1.478 0.142 C29 E3S 28 E3S C30 C21 C 0 1 Y N N -7.898 -31.107 2.149 3.871 -2.183 -0.050 C30 E3S 29 E3S F31 F1 F 0 1 N N N -7.963 -31.956 3.197 3.912 -3.454 -0.507 F31 E3S 30 E3S C32 C22 C 0 1 Y N N -8.437 -29.838 2.335 2.653 -1.585 0.222 C32 E3S 31 E3S C33 C23 C 0 1 N N N -6.736 -32.870 0.671 6.372 -2.131 -0.154 C33 E3S 32 E3S C34 C24 C 0 1 N N N -6.207 -33.060 -0.756 6.535 -3.376 0.720 C34 E3S 33 E3S C35 C25 C 0 1 N N N -5.607 -33.248 1.625 6.424 -2.533 -1.630 C35 E3S 34 E3S C36 C26 C 0 1 N N N -7.848 -33.909 0.835 7.505 -1.146 0.146 C36 E3S 35 E3S H1 H1 H 0 1 N N N -12.983 -27.199 -1.458 0.777 4.825 1.787 H1 E3S 36 E3S H2 H2 H 0 1 N N N -10.913 -26.425 -0.381 0.350 2.418 2.035 H2 E3S 37 E3S H3 H3 H 0 1 N N N -9.906 -25.201 1.529 -1.332 0.605 1.449 H3 E3S 38 E3S H4 H4 H 0 1 N N N -12.035 -24.755 5.121 -0.908 0.503 -2.304 H4 E3S 39 E3S H5 H5 H 0 1 N N N -12.577 -24.091 3.542 -2.661 0.255 -2.516 H5 E3S 40 E3S H6 H6 H 0 1 N N N -15.001 -27.028 2.320 -1.406 4.813 -1.882 H6 E3S 41 E3S H7 H7 H 0 1 N N N -6.873 -30.783 -1.057 5.927 0.369 0.763 H7 E3S 42 E3S H8 H8 H 0 1 N N N -17.076 -27.205 -1.289 0.209 6.842 1.758 H8 E3S 43 E3S H9 H9 H 0 1 N N N -16.550 -25.913 -0.159 1.704 6.473 0.865 H9 E3S 44 E3S H10 H10 H 0 1 N N N -15.676 -26.161 -1.709 0.838 7.998 0.560 H10 E3S 45 E3S H11 H11 H 0 1 N N N -13.985 -25.999 4.145 -1.823 2.644 -2.912 H11 E3S 46 E3S H12 H12 H 0 1 N N N -12.538 -27.041 4.366 -3.160 2.474 -1.753 H12 E3S 47 E3S H13 H13 H 0 1 N N N -10.617 -24.135 6.058 -3.507 -1.572 -1.912 H13 E3S 48 E3S H14 H14 H 0 1 N N N -8.863 -23.747 6.022 -4.537 -0.170 -1.536 H14 E3S 49 E3S H15 H15 H 0 1 N N N -12.267 -22.131 5.366 -6.642 -0.590 0.099 H15 E3S 50 E3S H16 H16 H 0 1 N N N -9.342 -19.620 3.775 -5.872 -4.655 0.621 H16 E3S 51 E3S H17 H17 H 0 1 N N N -8.861 -27.006 0.638 1.305 0.956 1.699 H17 E3S 52 E3S H18 H18 H 0 1 N N N -7.853 -28.556 -0.734 3.766 1.440 1.248 H18 E3S 53 E3S H19 H19 H 0 1 N N N -8.899 -29.588 3.279 1.735 -2.135 0.072 H19 E3S 54 E3S H20 H20 H 0 1 N N N -5.398 -32.340 -0.946 6.498 -3.089 1.771 H20 E3S 55 E3S H21 H21 H 0 1 N N N -5.821 -34.084 -0.871 5.728 -4.077 0.507 H21 E3S 56 E3S H22 H22 H 0 1 N N N -7.023 -32.893 -1.475 7.493 -3.848 0.506 H22 E3S 57 E3S H23 H23 H 0 1 N N N -5.947 -33.125 2.664 7.383 -3.006 -1.844 H23 E3S 58 E3S H24 H24 H 0 1 N N N -5.319 -34.296 1.455 5.617 -3.235 -1.843 H24 E3S 59 E3S H25 H25 H 0 1 N N N -4.740 -32.596 1.444 6.309 -1.646 -2.252 H25 E3S 60 E3S H26 H26 H 0 1 N N N -8.278 -33.831 1.845 7.468 -0.859 1.196 H26 E3S 61 E3S H27 H27 H 0 1 N N N -8.634 -33.726 0.087 8.463 -1.619 -0.069 H27 E3S 62 E3S H28 H28 H 0 1 N N N -7.432 -34.917 0.691 7.389 -0.259 -0.477 H28 E3S 63 # 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 E3S C1 O2 SING N N 1 E3S C34 C33 SING N N 2 E3S C4 C5 DOUB Y N 3 E3S C4 C3 SING Y N 4 E3S O2 C3 SING N N 5 E3S C28 C27 DOUB Y N 6 E3S C28 C29 SING Y N 7 E3S C27 C26 SING Y N 8 E3S C5 C6 SING Y N 9 E3S C3 C13 DOUB Y N 10 E3S C33 C36 SING N N 11 E3S C33 C29 SING N N 12 E3S C33 C35 SING N N 13 E3S C29 C30 DOUB Y N 14 E3S C26 N25 SING N N 15 E3S C26 C32 DOUB Y N 16 E3S N25 C23 SING N N 17 E3S C6 C7 SING N N 18 E3S C6 C12 DOUB Y N 19 E3S C13 C12 SING Y N 20 E3S C30 C32 SING Y N 21 E3S C30 F31 SING N N 22 E3S C7 C23 SING N N 23 E3S C7 N9 SING N N 24 E3S C12 C11 SING N N 25 E3S C23 O24 DOUB N N 26 E3S N9 C10 SING N N 27 E3S N9 C14 SING N N 28 E3S O15 C14 DOUB N N 29 E3S C11 C10 SING N N 30 E3S C14 C16 SING N N 31 E3S N21 O22 SING N N 32 E3S N21 C19 SING N N 33 E3S O20 C19 DOUB N N 34 E3S O22 C17 SING N N 35 E3S C19 C18 SING N N 36 E3S C17 C18 DOUB N N 37 E3S C17 C16 SING N N 38 E3S C4 H1 SING N N 39 E3S C5 H2 SING N N 40 E3S C7 H3 SING N N 41 E3S C10 H4 SING N N 42 E3S C10 H5 SING N N 43 E3S C13 H6 SING N N 44 E3S C28 H7 SING N N 45 E3S C1 H8 SING N N 46 E3S C1 H9 SING N N 47 E3S C1 H10 SING N N 48 E3S C11 H11 SING N N 49 E3S C11 H12 SING N N 50 E3S C16 H13 SING N N 51 E3S C16 H14 SING N N 52 E3S C18 H15 SING N N 53 E3S N21 H16 SING N N 54 E3S N25 H17 SING N N 55 E3S C27 H18 SING N N 56 E3S C32 H19 SING N N 57 E3S C34 H20 SING N N 58 E3S C34 H21 SING N N 59 E3S C34 H22 SING N N 60 E3S C35 H23 SING N N 61 E3S C35 H24 SING N N 62 E3S C35 H25 SING N N 63 E3S C36 H26 SING N N 64 E3S C36 H27 SING N N 65 E3S C36 H28 SING N N 66 # 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 E3S SMILES ACDLabs 12.01 "c3cc2C(C(=O)Nc1cc(c(cc1)C(C)(C)C)F)N(CCc2cc3OC)C(CC4=CC(=O)NO4)=O" E3S InChI InChI 1.03 "InChI=1S/C26H28FN3O5/c1-26(2,3)20-8-5-16(12-21(20)27)28-25(33)24-19-7-6-17(34-4)11-15(19)9-10-30(24)23(32)14-18-13-22(31)29-35-18/h5-8,11-13,24H,9-10,14H2,1-4H3,(H,28,33)(H,29,31)/t24-/m1/s1" E3S InChIKey InChI 1.03 GSZJCGDGBYIJKI-XMMPIXPASA-N E3S SMILES_CANONICAL CACTVS 3.385 "COc1ccc2[C@@H](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C" E3S SMILES CACTVS 3.385 "COc1ccc2[CH](N(CCc2c1)C(=O)CC3=CC(=O)NO3)C(=O)Nc4ccc(c(F)c4)C(C)(C)C" E3S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1F)NC(=O)[C@H]2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC" E3S SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C)c1ccc(cc1F)NC(=O)C2c3ccc(cc3CCN2C(=O)CC4=CC(=O)NO4)OC" # 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 E3S "SYSTEMATIC NAME" ACDLabs 12.01 "(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide" E3S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R})-~{N}-(4-~{tert}-butyl-3-fluoranyl-phenyl)-6-methoxy-2-[2-(3-oxidanylidene-1,2-oxazol-5-yl)ethanoyl]-3,4-dihydro-1~{H}-isoquinoline-1-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E3S "Create component" 2017-11-30 RCSB E3S "Initial release" 2018-03-21 RCSB #