data_JKF # _chem_comp.id JKF _chem_comp.name "6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H22 Cl F2 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-09-07 _chem_comp.pdbx_modified_date 2012-07-06 _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 505.943 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKF _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 3TIK _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 JKF CAA CAA C 0 1 N N N -12.809 26.000 8.940 -1.937 0.232 -3.150 CAA JKF 1 JKF CAB CAB C 0 1 N N N -8.711 27.080 10.051 -0.871 -1.054 2.061 CAB JKF 2 JKF CAC CAC C 0 1 N N N -6.702 24.706 4.156 1.679 4.832 0.082 CAC JKF 3 JKF OAD OAD O 0 1 N N N -6.461 22.225 5.051 4.182 4.080 0.584 OAD JKF 4 JKF FAE FAE F 0 1 N N N -8.487 24.054 10.054 4.040 -0.517 -2.159 FAE JKF 5 JKF FAF FAF F 0 1 N N N -10.867 21.122 7.333 3.021 -0.765 2.488 FAF JKF 6 JKF CLAG CLAG CL 0 0 N N N -15.563 30.022 4.939 -6.994 0.939 1.047 CLAG JKF 7 JKF CAH CAH C 0 1 Y N N -11.003 21.650 10.834 4.446 -3.223 0.227 CAH JKF 8 JKF CAI CAI C 0 1 Y N N -10.052 22.647 10.966 4.471 -2.513 -0.960 CAI JKF 9 JKF CAJ CAJ C 0 1 Y N N -11.270 21.156 9.572 3.960 -2.637 1.382 CAJ JKF 10 JKF CAK CAK C 0 1 Y N N -14.091 29.433 7.148 -4.292 0.812 1.168 CAK JKF 11 JKF CAL CAL C 0 1 Y N N -13.315 28.399 5.116 -5.322 -0.277 -0.701 CAL JKF 12 JKF CAM CAM C 0 1 Y N N -13.056 28.819 7.835 -3.048 0.429 0.705 CAM JKF 13 JKF CAN CAN C 0 1 Y N N -12.273 27.789 5.816 -4.076 -0.651 -1.169 CAN JKF 14 JKF CAO CAO C 0 1 Y N N -9.462 27.082 6.209 -1.007 1.713 -0.702 CAO JKF 15 JKF CAP CAP C 0 1 Y N N -10.219 29.840 8.202 -0.975 -3.183 -0.846 CAP JKF 16 JKF CAQ CAQ C 0 1 Y N N -8.549 26.261 5.550 -0.117 2.733 -0.443 CAQ JKF 17 JKF CAR CAR C 0 1 Y N N -8.597 29.537 9.624 -0.490 -3.400 1.245 CAR JKF 18 JKF CAS CAS C 0 1 N N N -7.996 22.330 6.761 3.898 1.842 0.382 CAS JKF 19 JKF CAT CAT C 0 1 Y N N -10.031 25.258 7.689 0.715 0.075 -0.433 CAT JKF 20 JKF NAU NAU N 0 1 Y N N -9.256 30.454 8.909 -0.576 -4.036 0.109 NAU JKF 21 JKF OAV OAV O 0 1 N N N -11.643 26.821 9.160 -1.652 -0.939 -2.383 OAV JKF 22 JKF CAW CAW C 0 1 Y N N -14.226 29.224 5.785 -5.431 0.459 0.465 CAW JKF 23 JKF CAX CAX C 0 1 Y N N -9.372 23.109 9.852 4.014 -1.209 -0.999 CAX JKF 24 JKF CAY CAY C 0 1 Y N N -10.591 21.618 8.455 3.495 -1.336 1.359 CAY JKF 25 JKF CAZ CAZ C 0 1 Y N N -12.125 28.010 7.188 -2.940 -0.302 -0.463 CAZ JKF 26 JKF CBA CBA C 0 1 Y N N -10.224 26.582 7.269 -0.589 0.390 -0.694 CBA JKF 27 JKF CBB CBB C 0 1 N N N -8.924 23.109 7.453 3.042 0.788 0.133 CBB JKF 28 JKF CBC CBC C 0 1 Y N N -9.629 22.610 8.569 3.526 -0.608 0.165 CBC JKF 29 JKF CBD CBD C 0 1 Y N N -10.162 28.557 8.515 -1.142 -1.972 -0.280 CBD JKF 30 JKF CBE CBE C 0 1 N N N -7.288 22.888 5.681 3.413 3.161 0.357 CBE JKF 31 JKF CBF CBF C 0 1 Y N N -9.113 24.431 7.033 1.632 1.092 -0.162 CBF JKF 32 JKF CBG CBG C 0 1 Y N N -8.374 24.937 5.953 1.214 2.434 -0.170 CBG JKF 33 JKF NBH NBH N 0 1 Y N N -9.172 28.355 9.392 -0.834 -2.110 1.046 NBH JKF 34 JKF NBI NBI N 0 1 N N N -7.486 24.161 5.300 2.125 3.437 0.092 NBI JKF 35 JKF CBJ CBJ C 0 1 N N R -11.090 27.448 7.967 -1.582 -0.709 -0.974 CBJ JKF 36 JKF HAA HAA H 0 1 N N N -13.146 25.576 9.898 -1.144 0.966 -3.000 HAA JKF 37 JKF HAAA HAAA H 0 0 N N N -13.613 26.614 8.508 -1.995 -0.030 -4.206 HAAA JKF 38 JKF HAAB HAAB H 0 0 N N N -12.557 25.184 8.246 -2.888 0.655 -2.828 HAAB JKF 39 JKF HAB HAB H 0 1 N N N -9.334 26.242 9.705 -1.887 -0.954 2.444 HAB JKF 40 JKF HABA HABA H 0 0 N N N -7.661 26.889 9.786 -0.198 -1.312 2.879 HABA JKF 41 JKF HABB HABB H 0 0 N N N -8.802 27.178 11.143 -0.557 -0.110 1.616 HABB JKF 42 JKF HAC HAC H 0 1 N N N -6.988 25.754 3.981 2.522 5.485 0.308 HAC JKF 43 JKF HACA HACA H 0 0 N N N -5.628 24.653 4.389 1.281 5.079 -0.902 HACA JKF 44 JKF HACB HACB H 0 0 N N N -6.911 24.113 3.253 0.901 4.970 0.833 HACB JKF 45 JKF HAH HAH H 0 1 N N N -11.525 21.267 11.699 4.803 -4.242 0.251 HAH JKF 46 JKF HAI HAI H 0 1 N N N -9.840 23.065 11.939 4.848 -2.979 -1.858 HAI JKF 47 JKF HAJ HAJ H 0 1 N N N -12.025 20.393 9.453 3.943 -3.198 2.305 HAJ JKF 48 JKF HAK HAK H 0 1 N N N -14.788 30.070 7.672 -4.377 1.383 2.081 HAK JKF 49 JKF HAL HAL H 0 1 N N N -13.419 28.234 4.054 -6.210 -0.553 -1.250 HAL JKF 50 JKF HAM HAM H 0 1 N N N -12.969 28.972 8.901 -2.159 0.701 1.256 HAM JKF 51 JKF HAN HAN H 0 1 N N N -11.579 27.145 5.296 -3.992 -1.225 -2.079 HAN JKF 52 JKF HAO HAO H 0 1 N N N -9.581 28.110 5.899 -2.041 1.946 -0.909 HAO JKF 53 JKF HAP HAP H 0 1 N N N -10.907 30.305 7.511 -1.131 -3.424 -1.888 HAP JKF 54 JKF HAQ HAQ H 0 1 N N N -7.974 26.652 4.723 -0.452 3.760 -0.452 HAQ JKF 55 JKF HAR HAR H 0 1 N N N -7.752 29.719 10.272 -0.192 -3.835 2.188 HAR JKF 56 JKF HAS HAS H 0 1 N N N -7.822 21.305 7.053 4.938 1.653 0.602 HAS JKF 57 JKF HAT HAT H 0 1 N N N -10.596 24.874 8.526 1.033 -0.957 -0.428 HAT JKF 58 # 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 JKF CAA OAV SING N N 1 JKF CAA HAA SING N N 2 JKF CAA HAAA SING N N 3 JKF CAA HAAB SING N N 4 JKF NBH CAB SING N N 5 JKF CAB HAB SING N N 6 JKF CAB HABA SING N N 7 JKF CAB HABB SING N N 8 JKF CAC NBI SING N N 9 JKF CAC HAC SING N N 10 JKF CAC HACA SING N N 11 JKF CAC HACB SING N N 12 JKF OAD CBE DOUB N N 13 JKF CAX FAE SING N N 14 JKF FAF CAY SING N N 15 JKF CLAG CAW SING N N 16 JKF CAJ CAH DOUB Y N 17 JKF CAH CAI SING Y N 18 JKF CAH HAH SING N N 19 JKF CAX CAI DOUB Y N 20 JKF CAI HAI SING N N 21 JKF CAY CAJ SING Y N 22 JKF CAJ HAJ SING N N 23 JKF CAW CAK DOUB Y N 24 JKF CAK CAM SING Y N 25 JKF CAK HAK SING N N 26 JKF CAL CAW SING Y N 27 JKF CAL CAN DOUB Y N 28 JKF CAL HAL SING N N 29 JKF CAZ CAM DOUB Y N 30 JKF CAM HAM SING N N 31 JKF CAN CAZ SING Y N 32 JKF CAN HAN SING N N 33 JKF CAQ CAO DOUB Y N 34 JKF CAO CBA SING Y N 35 JKF CAO HAO SING N N 36 JKF CAP CBD DOUB Y N 37 JKF CAP NAU SING Y N 38 JKF CAP HAP SING N N 39 JKF CAQ CBG SING Y N 40 JKF CAQ HAQ SING N N 41 JKF NAU CAR DOUB Y N 42 JKF NBH CAR SING Y N 43 JKF CAR HAR SING N N 44 JKF CBE CAS SING N N 45 JKF CAS CBB DOUB N N 46 JKF CAS HAS SING N N 47 JKF CBF CAT SING Y N 48 JKF CBA CAT DOUB Y N 49 JKF CAT HAT SING N N 50 JKF CBJ OAV SING N N 51 JKF CBC CAX SING Y N 52 JKF CAY CBC DOUB Y N 53 JKF CAZ CBJ SING N N 54 JKF CBA CBJ SING N N 55 JKF CBF CBB SING N N 56 JKF CBB CBC SING N N 57 JKF CBJ CBD SING N N 58 JKF CBD NBH SING Y N 59 JKF NBI CBE SING N N 60 JKF CBG CBF DOUB Y N 61 JKF NBI CBG SING N N 62 # 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 JKF SMILES ACDLabs 12.01 "Clc1ccc(cc1)C(OC)(c4ccc2c(C(=CC(=O)N2C)c3c(F)cccc3F)c4)c5cncn5C" JKF InChI InChI 1.03 "InChI=1S/C28H22ClF2N3O2/c1-33-16-32-15-25(33)28(36-3,17-7-10-19(29)11-8-17)18-9-12-24-20(13-18)21(14-26(35)34(24)2)27-22(30)5-4-6-23(27)31/h4-16H,1-3H3/t28-/m1/s1" JKF InChIKey InChI 1.03 KVNUNQVIQXLHFU-MUUNZHRXSA-N JKF SMILES_CANONICAL CACTVS 3.370 "CO[C@](c1ccc(Cl)cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C" JKF SMILES CACTVS 3.370 "CO[C](c1ccc(Cl)cc1)(c2ccc3N(C)C(=O)C=C(c3c2)c4c(F)cccc4F)c5cncn5C" JKF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5c(cccc5F)F)OC" JKF SMILES "OpenEye OEToolkits" 1.7.2 "Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5c(cccc5F)F)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 JKF "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one" JKF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[2,6-bis(fluoranyl)phenyl]-6-[(R)-(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]-1-methyl-quinolin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JKF "Create component" 2011-09-07 RCSB #