data_PJM # _chem_comp.id PJM _chem_comp.name "N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H23 Cl F3 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-09 _chem_comp.pdbx_modified_date 2019-11-08 _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 678.062 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PJM _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 6Q2T _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 PJM C4 C1 C 0 1 Y N N 41.247 40.181 26.394 9.946 -0.986 -0.670 C4 PJM 1 PJM C5 C2 C 0 1 Y N N 40.976 41.545 26.334 11.212 -0.624 -0.196 C5 PJM 2 PJM C6 C3 C 0 1 Y N N 39.664 42.004 26.385 12.295 -0.758 -1.049 C6 PJM 3 PJM N1 N1 N 0 1 Y N N 38.611 41.089 26.477 12.097 -1.219 -2.275 N1 PJM 4 PJM N3 N2 N 0 1 Y N N 40.241 39.298 26.468 9.833 -1.441 -1.916 N3 PJM 5 PJM F5 F1 F 0 1 N N N 41.986 42.440 26.242 11.374 -0.157 1.062 F5 PJM 6 PJM C2 C4 C 0 1 Y N N 38.910 39.724 26.520 10.891 -1.551 -2.691 C2 PJM 7 PJM CBQ C5 C 0 1 Y N N 42.545 39.685 26.318 8.752 -0.869 0.202 CBQ PJM 8 PJM CAX C6 C 0 1 Y N N 42.714 38.329 26.069 7.521 -0.522 -0.345 CAX PJM 9 PJM CAV C7 C 0 1 Y N N 43.661 40.505 26.458 8.861 -1.114 1.570 CAV PJM 10 PJM CBI C8 C 0 1 Y N N 44.941 39.968 26.357 7.748 -1.006 2.386 CBI PJM 11 PJM FAC F2 F 0 1 N N N 46.025 40.778 26.493 7.860 -1.243 3.711 FAC PJM 12 PJM CAU C9 C 0 1 Y N N 45.109 38.611 26.112 6.523 -0.655 1.850 CAU PJM 13 PJM CBP C10 C 0 1 Y N N 43.994 37.793 25.996 6.402 -0.414 0.479 CBP PJM 14 PJM CBT C11 C 0 1 Y N N 44.152 36.510 25.708 5.092 -0.045 -0.094 CBT PJM 15 PJM OBF O1 O 0 1 Y N N 43.180 35.751 25.320 3.935 0.094 0.583 OBF PJM 16 PJM NBD N3 N 0 1 Y N N 45.317 35.871 25.616 4.841 0.214 -1.359 NBD PJM 17 PJM NBC N4 N 0 1 Y N N 45.115 34.774 25.272 3.594 0.499 -1.497 NBC PJM 18 PJM CBS C12 C 0 1 Y N N 43.808 34.642 25.050 3.000 0.437 -0.327 CBS PJM 19 PJM CBN C13 C 0 1 Y N N 43.167 33.544 24.667 1.572 0.695 -0.058 CBN PJM 20 PJM CAO C14 C 0 1 Y N N 41.809 33.468 24.941 0.715 1.043 -1.105 CAO PJM 21 PJM CAK C15 C 0 1 Y N N 41.094 32.345 24.554 -0.617 1.283 -0.854 CAK PJM 22 PJM CAN C16 C 0 1 Y N N 43.800 32.496 24.004 1.075 0.585 1.244 CAN PJM 23 PJM CAJ C17 C 0 1 Y N N 43.078 31.372 23.610 -0.258 0.819 1.494 CAJ PJM 24 PJM CBL C18 C 0 1 Y N N 41.716 31.298 23.888 -1.112 1.179 0.448 CBL PJM 25 PJM CBG C19 C 0 1 N N N 40.902 30.225 23.547 -2.542 1.431 0.717 CBG PJM 26 PJM OAA O2 O 0 1 N N N 39.773 30.150 24.033 -2.977 1.325 1.847 OAA PJM 27 PJM NBE N5 N 0 1 N N N 41.388 29.291 22.720 -3.366 1.778 -0.292 NBE PJM 28 PJM CBV C20 C 0 1 N N R 40.478 28.215 22.305 -4.785 2.028 -0.025 CBV PJM 29 PJM CAY C21 C 0 1 N N N 39.622 28.776 21.175 -5.339 2.993 -1.076 CAY PJM 30 PJM NBW N6 N 0 1 Y N N 38.745 27.751 20.591 -4.683 4.295 -0.937 NBW PJM 31 PJM CAR C22 C 0 1 Y N N 37.811 26.970 21.123 -3.536 4.699 -1.566 CAR PJM 32 PJM CAF C23 C 0 1 Y N N 37.288 26.244 20.137 -3.289 5.958 -1.156 CAF PJM 33 PJM NAZ N7 N 0 1 Y N N 37.891 26.577 18.998 -4.259 6.313 -0.301 NAZ PJM 34 PJM CAT C24 C 0 1 Y N N 38.784 27.521 19.285 -5.101 5.325 -0.169 CAT PJM 35 PJM CBR C25 C 0 1 Y N N 41.158 27.101 21.844 -5.544 0.728 -0.087 CBR PJM 36 PJM CBK C26 C 0 1 Y N N 40.921 25.879 22.460 -6.737 0.592 0.603 CBK PJM 37 PJM CLA CL1 CL 0 0 N N N 39.843 25.774 23.791 -7.354 1.919 1.536 CLA PJM 38 PJM CAW C27 C 0 1 Y N N 41.569 24.738 22.016 -7.437 -0.598 0.549 CAW PJM 39 PJM CAQ C28 C 0 1 Y N N 42.013 27.198 20.755 -5.050 -0.324 -0.837 CAQ PJM 40 PJM CAP C29 C 0 1 Y N N 42.668 26.059 20.310 -5.741 -1.517 -0.897 CAP PJM 41 PJM CBO C30 C 0 1 Y N N 42.447 24.847 20.950 -6.940 -1.661 -0.201 CBO PJM 42 PJM CBM C31 C 0 1 Y N N 43.097 23.718 20.490 -7.687 -2.942 -0.262 CBM PJM 43 PJM CAL C32 C 0 1 Y N N 42.719 22.462 20.941 -8.885 -3.086 0.434 CAL PJM 44 PJM CAH C33 C 0 1 Y N N 43.382 21.343 20.455 -9.576 -4.279 0.374 CAH PJM 45 PJM CBH C34 C 0 1 Y N N 44.403 21.490 19.524 -9.080 -5.332 -0.377 CBH PJM 46 PJM FAB F3 F 0 1 N N N 45.050 20.402 19.052 -9.760 -6.498 -0.432 FAB PJM 47 PJM CAI C35 C 0 1 Y N N 44.770 22.750 19.072 -7.889 -5.193 -1.071 CAI PJM 48 PJM CAM C36 C 0 1 Y N N 44.108 23.870 19.552 -7.195 -4.002 -1.021 CAM PJM 49 PJM H1 H1 H 0 1 N N N 39.459 43.064 26.354 13.288 -0.489 -0.720 H1 PJM 50 PJM H2 H2 H 0 1 N N N 38.113 38.999 26.593 10.768 -1.923 -3.697 H2 PJM 51 PJM H3 H3 H 0 1 N N N 41.852 37.692 25.932 7.432 -0.336 -1.406 H3 PJM 52 PJM H4 H4 H 0 1 N N N 43.533 41.561 26.646 9.815 -1.388 1.995 H4 PJM 53 PJM H5 H5 H 0 1 N N N 46.101 38.195 26.012 5.658 -0.573 2.491 H5 PJM 54 PJM H6 H6 H 0 1 N N N 41.312 34.279 25.453 1.097 1.124 -2.112 H6 PJM 55 PJM H7 H7 H 0 1 N N N 40.038 32.284 24.774 -1.279 1.553 -1.664 H7 PJM 56 PJM H8 H8 H 0 1 N N N 44.858 32.555 23.794 1.737 0.315 2.054 H8 PJM 57 PJM H9 H9 H 0 1 N N N 43.572 30.563 23.092 -0.641 0.738 2.501 H9 PJM 58 PJM H10 H10 H 0 1 N N N 42.334 29.325 22.397 -3.020 1.863 -1.194 H10 PJM 59 PJM H11 H11 H 0 1 N N N 39.821 27.948 23.146 -4.897 2.468 0.966 H11 PJM 60 PJM H12 H12 H 0 1 N N N 40.284 29.168 20.389 -5.147 2.594 -2.072 H12 PJM 61 PJM H13 H13 H 0 1 N N N 39.000 29.592 21.571 -6.413 3.109 -0.932 H13 PJM 62 PJM H14 H14 H 0 1 N N N 37.528 26.931 22.165 -2.943 4.118 -2.257 H14 PJM 63 PJM H15 H15 H 0 1 N N N 36.505 25.508 20.244 -2.456 6.573 -1.463 H15 PJM 64 PJM H16 H16 H 0 1 N N N 39.431 28.016 18.575 -5.981 5.327 0.456 H16 PJM 65 PJM H17 H17 H 0 1 N N N 41.393 23.784 22.491 -8.367 -0.703 1.087 H17 PJM 66 PJM H18 H18 H 0 1 N N N 42.166 28.146 20.261 -4.122 -0.211 -1.377 H18 PJM 67 PJM H19 H19 H 0 1 N N N 43.346 26.115 19.471 -5.354 -2.337 -1.484 H19 PJM 68 PJM H20 H20 H 0 1 N N N 41.920 22.356 21.660 -9.272 -2.266 1.020 H20 PJM 69 PJM H21 H21 H 0 1 N N N 43.104 20.358 20.801 -10.505 -4.391 0.914 H21 PJM 70 PJM H22 H22 H 0 1 N N N 45.567 22.858 18.351 -7.506 -6.017 -1.654 H22 PJM 71 PJM H23 H23 H 0 1 N N N 44.378 24.854 19.198 -6.266 -3.894 -1.563 H23 PJM 72 # # 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 PJM NAZ CAT DOUB Y N 1 PJM NAZ CAF SING Y N 2 PJM FAB CBH SING N N 3 PJM CAI CBH DOUB Y N 4 PJM CAI CAM SING Y N 5 PJM CAT NBW SING Y N 6 PJM CBH CAH SING Y N 7 PJM CAM CBM DOUB Y N 8 PJM CAF CAR DOUB Y N 9 PJM CAP CAQ DOUB Y N 10 PJM CAP CBO SING Y N 11 PJM CAH CAL DOUB Y N 12 PJM CBM CAL SING Y N 13 PJM CBM CBO SING N N 14 PJM NBW CAR SING Y N 15 PJM NBW CAY SING N N 16 PJM CAQ CBR SING Y N 17 PJM CBO CAW DOUB Y N 18 PJM CAY CBV SING N N 19 PJM CBR CBV SING N N 20 PJM CBR CBK DOUB Y N 21 PJM CAW CBK SING Y N 22 PJM CBV NBE SING N N 23 PJM CBK CLA SING N N 24 PJM NBE CBG SING N N 25 PJM CBG CBL SING N N 26 PJM CBG OAA DOUB N N 27 PJM CAJ CBL DOUB Y N 28 PJM CAJ CAN SING Y N 29 PJM CBL CAK SING Y N 30 PJM CAN CBN DOUB Y N 31 PJM CAK CAO DOUB Y N 32 PJM CBN CAO SING Y N 33 PJM CBN CBS SING N N 34 PJM CBS NBC DOUB Y N 35 PJM CBS OBF SING Y N 36 PJM NBC NBD SING Y N 37 PJM OBF CBT SING Y N 38 PJM NBD CBT DOUB Y N 39 PJM CBT CBP SING N N 40 PJM CBP CAX DOUB Y N 41 PJM CBP CAU SING Y N 42 PJM CAX CBQ SING Y N 43 PJM CAU CBI DOUB Y N 44 PJM F5 C5 SING N N 45 PJM CBQ C4 SING N N 46 PJM CBQ CAV DOUB Y N 47 PJM C5 C6 DOUB Y N 48 PJM C5 C4 SING Y N 49 PJM CBI CAV SING Y N 50 PJM CBI FAC SING N N 51 PJM C6 N1 SING Y N 52 PJM C4 N3 DOUB Y N 53 PJM N3 C2 SING Y N 54 PJM N1 C2 DOUB Y N 55 PJM C6 H1 SING N N 56 PJM C2 H2 SING N N 57 PJM CAX H3 SING N N 58 PJM CAV H4 SING N N 59 PJM CAU H5 SING N N 60 PJM CAO H6 SING N N 61 PJM CAK H7 SING N N 62 PJM CAN H8 SING N N 63 PJM CAJ H9 SING N N 64 PJM NBE H10 SING N N 65 PJM CBV H11 SING N N 66 PJM CAY H12 SING N N 67 PJM CAY H13 SING N N 68 PJM CAR H14 SING N N 69 PJM CAF H15 SING N N 70 PJM CAT H16 SING N N 71 PJM CAW H17 SING N N 72 PJM CAQ H18 SING N N 73 PJM CAP H19 SING N N 74 PJM CAL H20 SING N N 75 PJM CAH H21 SING N N 76 PJM CAI H22 SING N N 77 PJM CAM H23 SING N N 78 # # 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 PJM SMILES ACDLabs 12.01 "c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7" PJM InChI InChI 1.03 "InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1" PJM InChIKey InChI 1.03 ZSDQWZVUVIKSDR-YTTGMZPUSA-N PJM SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2" PJM SMILES CACTVS 3.385 "Fc1ccc(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2" PJM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)N[C@@H](Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)F" PJM SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)NC(Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)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 PJM "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide" PJM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{R})-1-[2-chloranyl-4-(4-fluorophenyl)phenyl]-2-imidazol-1-yl-ethyl]-4-[5-[3-fluoranyl-5-(5-fluoranylpyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PJM "Create component" 2019-08-09 RCSB PJM "Initial release" 2019-11-13 RCSB ##