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 
# 
