data_KJJ # _chem_comp.id KJJ _chem_comp.name "(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H41 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-14 _chem_comp.pdbx_modified_date 2019-01-11 _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 572.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KJJ _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 6NCJ _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 KJJ C13 C1 C 0 1 Y N N -26.638 14.898 -17.266 -1.054 1.231 -0.172 C13 KJJ 1 KJJ C18 C2 C 0 1 Y N N -25.746 13.810 -17.237 -2.215 2.008 -0.174 C18 KJJ 2 KJJ C17 C3 C 0 1 Y N N -24.386 14.048 -16.946 -2.097 3.379 -0.085 C17 KJJ 3 KJJ C15 C4 C 0 1 Y N N -24.813 16.373 -16.677 0.214 3.253 0.011 C15 KJJ 4 KJJ C19 C5 C 0 1 N N S -26.240 12.406 -17.561 -3.572 1.359 -0.273 C19 KJJ 5 KJJ C20 C6 C 0 1 N N N -25.727 12.011 -18.925 -3.809 0.905 -1.690 C20 KJJ 6 KJJ C24 C7 C 0 1 N N N -26.466 11.186 -15.374 -4.932 -0.043 1.117 C24 KJJ 7 KJJ C34 C8 C 0 1 N N S -26.981 21.222 -17.308 4.932 1.797 1.074 C34 KJJ 8 KJJ C27 C9 C 0 1 N N N -26.275 12.318 -14.354 -5.435 1.168 1.905 C27 KJJ 9 KJJ C33 C10 C 0 1 N N N -27.467 19.823 -16.878 3.823 1.063 0.319 C33 KJJ 10 KJJ C1 C11 C 0 1 N N N -27.814 14.960 -20.077 -1.086 -0.363 2.236 C1 KJJ 11 KJJ C2 C12 C 0 1 Y N N -28.648 14.662 -18.842 -1.146 -1.025 0.883 C2 KJJ 12 KJJ C3 C13 C 0 1 Y N N -28.091 14.678 -17.556 -1.130 -0.247 -0.271 C3 KJJ 13 KJJ C4 C14 C 0 1 Y N N -28.885 14.404 -16.433 -1.185 -0.862 -1.521 C4 KJJ 14 KJJ C5 C15 C 0 1 Y N N -30.233 14.110 -16.575 -1.258 -2.236 -1.606 C5 KJJ 15 KJJ C6 C16 C 0 1 Y N N -30.799 14.081 -17.852 -1.277 -3.013 -0.448 C6 KJJ 16 KJJ C7 C17 C 0 1 Y N N -30.015 14.372 -18.987 -1.212 -2.403 0.794 C7 KJJ 17 KJJ C8 C18 C 0 1 N N N -30.627 14.354 -20.388 -1.212 -3.211 2.067 C8 KJJ 18 KJJ C9 C19 C 0 1 N N N -32.155 14.430 -20.320 -1.728 -4.624 1.781 C9 KJJ 19 KJJ C10 C20 C 0 1 N N N -32.663 13.448 -19.255 -0.991 -5.165 0.549 C10 KJJ 20 KJJ O11 O1 O 0 1 N N N -32.094 13.809 -17.962 -1.360 -4.364 -0.578 O11 KJJ 21 KJJ F12 F1 F 0 1 N N N -30.962 13.856 -15.490 -1.311 -2.833 -2.817 F12 KJJ 22 KJJ C14 C21 C 0 1 Y N N -26.178 16.207 -17.030 0.184 1.881 -0.079 C14 KJJ 23 KJJ N16 N1 N 0 1 Y N N -23.989 15.302 -16.641 -0.914 3.950 0.004 N16 KJJ 24 KJJ O21 O2 O 0 1 N N N -25.453 12.866 -19.757 -3.898 -0.274 -1.940 O21 KJJ 25 KJJ O22 O3 O 0 1 N N N -25.549 10.735 -19.202 -3.923 1.810 -2.675 O22 KJJ 26 KJJ O23 O4 O 0 1 N N N -25.787 11.417 -16.623 -3.626 0.232 0.604 O23 KJJ 27 KJJ C25 C22 C 0 1 N N N -27.969 10.903 -15.537 -4.871 -1.262 2.038 C25 KJJ 28 KJJ C26 C23 C 0 1 N N N -25.778 9.931 -14.815 -5.886 -0.327 -0.045 C26 KJJ 29 KJJ C28 C24 C 0 1 N N N -23.298 12.980 -16.861 -3.337 4.235 -0.089 C28 KJJ 30 KJJ C29 C25 C 0 1 N N N -24.208 17.753 -16.391 1.517 4.004 0.122 C29 KJJ 31 KJJ C30 C26 C 0 1 N N N -25.270 18.851 -16.193 2.677 3.105 -0.307 C30 KJJ 32 KJJ N31 N2 N 0 1 N N N -26.448 18.749 -17.099 2.573 1.829 0.419 N31 KJJ 33 KJJ C32 C27 C 0 1 N N N -27.113 17.410 -17.066 1.438 1.050 -0.086 C32 KJJ 34 KJJ C35 C28 C 0 1 N N N -27.216 21.625 -18.769 5.542 1.096 2.290 C35 KJJ 35 KJJ C36 C29 C 0 1 N N R -27.994 22.322 -17.641 6.346 1.217 0.993 C36 KJJ 36 KJJ C37 C30 C 0 1 Y N N -29.489 22.067 -17.516 6.539 -0.033 0.175 C37 KJJ 37 KJJ C38 C31 C 0 1 Y N N -30.257 21.609 -18.602 5.850 -1.187 0.502 C38 KJJ 38 KJJ C39 C32 C 0 1 Y N N -31.634 21.380 -18.456 6.027 -2.334 -0.248 C39 KJJ 39 KJJ C40 C33 C 0 1 Y N N -32.263 21.643 -17.234 6.892 -2.328 -1.327 C40 KJJ 40 KJJ C41 C34 C 0 1 Y N N -31.499 22.106 -16.151 7.580 -1.174 -1.655 C41 KJJ 41 KJJ C42 C35 C 0 1 Y N N -30.118 22.318 -16.294 7.399 -0.026 -0.907 C42 KJJ 42 KJJ H1 H1 H 0 1 N N N -27.340 12.418 -17.586 -4.340 2.079 0.011 H1 KJJ 43 KJJ H2 H2 H 0 1 N N N -26.033 21.558 -16.862 4.835 2.882 1.115 H2 KJJ 44 KJJ H3 H3 H 0 1 N N N -26.819 12.075 -13.429 -6.431 0.958 2.296 H3 KJJ 45 KJJ H4 H4 H 0 1 N N N -25.204 12.433 -14.130 -4.755 1.371 2.733 H4 KJJ 46 KJJ H5 H5 H 0 1 N N N -26.665 13.258 -14.772 -5.478 2.037 1.249 H5 KJJ 47 KJJ H6 H6 H 0 1 N N N -27.716 19.854 -15.807 4.103 0.961 -0.729 H6 KJJ 48 KJJ H7 H7 H 0 1 N N N -28.369 19.573 -17.457 3.679 0.075 0.754 H7 KJJ 49 KJJ H8 H8 H 0 1 N N N -27.839 16.040 -20.285 -2.097 -0.237 2.624 H8 KJJ 50 KJJ H9 H9 H 0 1 N N N -26.775 14.645 -19.902 -0.509 -0.985 2.920 H9 KJJ 51 KJJ H10 H10 H 0 1 N N N -28.224 14.411 -20.937 -0.609 0.613 2.142 H10 KJJ 52 KJJ H11 H11 H 0 1 N N N -28.443 14.422 -15.448 -1.172 -0.264 -2.420 H11 KJJ 53 KJJ H12 H12 H 0 1 N N N -30.335 13.423 -20.896 -0.198 -3.268 2.460 H12 KJJ 54 KJJ H13 H13 H 0 1 N N N -30.249 15.216 -20.957 -1.859 -2.731 2.801 H13 KJJ 55 KJJ H14 H14 H 0 1 N N N -32.461 15.452 -20.053 -1.531 -5.267 2.638 H14 KJJ 56 KJJ H15 H15 H 0 1 N N N -32.580 14.164 -21.299 -2.799 -4.591 1.583 H15 KJJ 57 KJJ H16 H16 H 0 1 N N N -33.761 13.498 -19.201 0.086 -5.110 0.711 H16 KJJ 58 KJJ H17 H17 H 0 1 N N N -32.355 12.426 -19.520 -1.283 -6.200 0.371 H17 KJJ 59 KJJ H18 H18 H 0 1 N N N -25.204 10.647 -20.083 -4.075 1.471 -3.568 H18 KJJ 60 KJJ H19 H19 H 0 1 N N N -28.421 10.737 -14.548 -4.513 -2.125 1.476 H19 KJJ 61 KJJ H20 H20 H 0 1 N N N -28.454 11.763 -16.022 -4.191 -1.059 2.865 H20 KJJ 62 KJJ H21 H21 H 0 1 N N N -28.108 10.006 -16.159 -5.867 -1.472 2.429 H21 KJJ 63 KJJ H22 H22 H 0 1 N N N -26.229 9.665 -13.848 -5.930 0.541 -0.701 H22 KJJ 64 KJJ H23 H23 H 0 1 N N N -25.907 9.097 -15.521 -5.528 -1.190 -0.607 H23 KJJ 65 KJJ H24 H24 H 0 1 N N N -24.705 10.132 -14.677 -6.882 -0.537 0.347 H24 KJJ 66 KJJ H25 H25 H 0 1 N N N -22.350 13.445 -16.554 -3.741 4.295 0.922 H25 KJJ 67 KJJ H26 H26 H 0 1 N N N -23.589 12.219 -16.122 -3.087 5.236 -0.440 H26 KJJ 68 KJJ H27 H27 H 0 1 N N N -23.172 12.506 -17.846 -4.081 3.794 -0.752 H27 KJJ 69 KJJ H28 H28 H 0 1 N N N -23.600 17.686 -15.477 1.484 4.884 -0.521 H28 KJJ 70 KJJ H29 H29 H 0 1 N N N -23.566 18.036 -17.238 1.667 4.319 1.155 H29 KJJ 71 KJJ H30 H30 H 0 1 N N N -24.790 19.826 -16.363 2.620 2.921 -1.380 H30 KJJ 72 KJJ H31 H31 H 0 1 N N N -25.630 18.796 -15.155 3.624 3.589 -0.068 H31 KJJ 73 KJJ H33 H33 H 0 1 N N N -27.749 17.371 -16.169 1.293 0.173 0.546 H33 KJJ 74 KJJ H34 H34 H 0 1 N N N -27.741 17.323 -17.965 1.648 0.725 -1.105 H34 KJJ 75 KJJ H35 H35 H 0 1 N N N -27.736 20.938 -19.453 5.846 1.720 3.131 H35 KJJ 76 KJJ H36 H36 H 0 1 N N N -26.438 22.173 -19.321 5.153 0.112 2.551 H36 KJJ 77 KJJ H37 H37 H 0 1 N N N -27.668 23.347 -17.411 7.179 1.920 0.980 H37 KJJ 78 KJJ H38 H38 H 0 1 N N N -29.783 21.432 -19.556 5.175 -1.191 1.345 H38 KJJ 79 KJJ H39 H39 H 0 1 N N N -32.209 21.000 -19.288 5.490 -3.235 0.008 H39 KJJ 80 KJJ H40 H40 H 0 1 N N N -33.327 21.491 -17.125 7.031 -3.224 -1.913 H40 KJJ 81 KJJ H41 H41 H 0 1 N N N -31.976 22.300 -15.202 8.255 -1.170 -2.497 H41 KJJ 82 KJJ H42 H42 H 0 1 N N N -29.540 22.677 -15.455 7.934 0.876 -1.166 H42 KJJ 83 # 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 KJJ C8 C9 SING N N 1 KJJ C8 C7 SING N N 2 KJJ C9 C10 SING N N 3 KJJ C1 C2 SING N N 4 KJJ O21 C20 DOUB N N 5 KJJ C10 O11 SING N N 6 KJJ O22 C20 SING N N 7 KJJ C7 C2 DOUB Y N 8 KJJ C7 C6 SING Y N 9 KJJ C20 C19 SING N N 10 KJJ C2 C3 SING Y N 11 KJJ C35 C36 SING N N 12 KJJ C35 C34 SING N N 13 KJJ C38 C39 DOUB Y N 14 KJJ C38 C37 SING Y N 15 KJJ C39 C40 SING Y N 16 KJJ O11 C6 SING N N 17 KJJ C6 C5 DOUB Y N 18 KJJ C36 C37 SING N N 19 KJJ C36 C34 SING N N 20 KJJ C19 C18 SING N N 21 KJJ C19 O23 SING N N 22 KJJ C3 C13 SING N N 23 KJJ C3 C4 DOUB Y N 24 KJJ C37 C42 DOUB Y N 25 KJJ C34 C33 SING N N 26 KJJ C13 C18 DOUB Y N 27 KJJ C13 C14 SING Y N 28 KJJ C18 C17 SING Y N 29 KJJ C40 C41 DOUB Y N 30 KJJ N31 C32 SING N N 31 KJJ N31 C33 SING N N 32 KJJ N31 C30 SING N N 33 KJJ C32 C14 SING N N 34 KJJ C14 C15 DOUB Y N 35 KJJ C17 C28 SING N N 36 KJJ C17 N16 DOUB Y N 37 KJJ C15 N16 SING Y N 38 KJJ C15 C29 SING N N 39 KJJ O23 C24 SING N N 40 KJJ C5 C4 SING Y N 41 KJJ C5 F12 SING N N 42 KJJ C29 C30 SING N N 43 KJJ C42 C41 SING Y N 44 KJJ C25 C24 SING N N 45 KJJ C24 C26 SING N N 46 KJJ C24 C27 SING N N 47 KJJ C19 H1 SING N N 48 KJJ C34 H2 SING N N 49 KJJ C27 H3 SING N N 50 KJJ C27 H4 SING N N 51 KJJ C27 H5 SING N N 52 KJJ C33 H6 SING N N 53 KJJ C33 H7 SING N N 54 KJJ C1 H8 SING N N 55 KJJ C1 H9 SING N N 56 KJJ C1 H10 SING N N 57 KJJ C4 H11 SING N N 58 KJJ C8 H12 SING N N 59 KJJ C8 H13 SING N N 60 KJJ C9 H14 SING N N 61 KJJ C9 H15 SING N N 62 KJJ C10 H16 SING N N 63 KJJ C10 H17 SING N N 64 KJJ O22 H18 SING N N 65 KJJ C25 H19 SING N N 66 KJJ C25 H20 SING N N 67 KJJ C25 H21 SING N N 68 KJJ C26 H22 SING N N 69 KJJ C26 H23 SING N N 70 KJJ C26 H24 SING N N 71 KJJ C28 H25 SING N N 72 KJJ C28 H26 SING N N 73 KJJ C28 H27 SING N N 74 KJJ C29 H28 SING N N 75 KJJ C29 H29 SING N N 76 KJJ C30 H30 SING N N 77 KJJ C30 H31 SING N N 78 KJJ C32 H33 SING N N 79 KJJ C32 H34 SING N N 80 KJJ C35 H35 SING N N 81 KJJ C35 H36 SING N N 82 KJJ C36 H37 SING N N 83 KJJ C38 H38 SING N N 84 KJJ C39 H39 SING N N 85 KJJ C40 H40 SING N N 86 KJJ C41 H41 SING N N 87 KJJ C42 H42 SING N N 88 # 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 KJJ InChI InChI 1.03 "InChI=1S/C35H41FN2O4/c1-20-24-12-9-15-41-32(24)28(36)17-25(20)31-27-19-38(18-23-16-26(23)22-10-7-6-8-11-22)14-13-29(27)37-21(2)30(31)33(34(39)40)42-35(3,4)5/h6-8,10-11,17,23,26,33H,9,12-16,18-19H2,1-5H3,(H,39,40)/t23-,26+,33+/m1/s1" KJJ InChIKey InChI 1.03 BXDYSLFANINKPQ-VEWAMZQOSA-N KJJ SMILES_CANONICAL CACTVS 3.385 "Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)C(O)=O" KJJ SMILES CACTVS 3.385 "Cc1nc2CCN(C[CH]3C[CH]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[CH](OC(C)(C)C)C(O)=O" KJJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3[C@@H](C(=O)O)OC(C)(C)C)C)CCN(C4)C[C@H]5C[C@H]5c6ccccc6" KJJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(c2c1CCCO2)F)c3c4c(nc(c3C(C(=O)O)OC(C)(C)C)C)CCN(C4)CC5CC5c6ccccc6" # 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 KJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic 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 KJJ "Create component" 2018-12-14 RCSB KJJ "Initial release" 2019-01-16 RCSB #