data_KR2 # _chem_comp.id KR2 _chem_comp.name "(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F3 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-24 _chem_comp.pdbx_modified_date 2020-06-17 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 419.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KR2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 KR2 CAY CAY C 0 1 Y N N -5.475 1.106 -6.245 -3.774 -5.189 -0.951 CAY KR2 1 KR2 CBC CBC C 0 1 Y N N -5.974 0.521 -5.084 -4.770 -5.508 -1.875 CBC KR2 2 KR2 CBB CBB C 0 1 Y N N -5.375 0.791 -3.855 -4.565 -5.267 -3.233 CBB KR2 3 KR2 CBA CBA C 0 1 Y N N -4.271 1.638 -3.792 -3.364 -4.707 -3.669 CBA KR2 4 KR2 CAZ CAZ C 0 1 Y N N -3.770 2.219 -4.954 -2.368 -4.387 -2.746 CAZ KR2 5 KR2 CAX CAX C 0 1 Y N N -4.379 1.963 -6.180 -2.579 -4.630 -1.392 CAX KR2 6 KR2 CAW CAW C 0 1 N N N -4.008 2.821 -7.395 -1.528 -4.293 -0.418 CAW KR2 7 KR2 OAA OAA O 0 1 N N N -2.580 2.891 -7.484 -0.689 -5.162 -0.187 OAA KR2 8 KR2 NAR NAR N 0 1 N N N -4.598 4.132 -7.076 -1.534 -3.021 0.145 NAR KR2 9 KR2 CAV CAV C 0 1 N N N -5.341 4.629 -8.246 -0.532 -2.550 1.093 CAV KR2 10 KR2 CDD CDD C 0 1 N N N -5.078 6.096 -8.593 0.711 -2.014 0.390 CDD KR2 11 KR2 CNN CNN C 0 1 N N N -3.696 6.332 -9.207 0.429 -0.843 -0.555 CNN KR2 12 KR2 CAT CAT C 0 1 N N N -2.594 6.515 -8.158 -0.471 -1.222 -1.733 CAT KR2 13 KR2 CAS CAS C 0 1 N N N -2.373 5.273 -7.287 -1.966 -1.219 -1.403 CAS KR2 14 KR2 NAQ NAQ N 0 1 N N N -3.616 4.930 -6.575 -2.408 -2.019 -0.266 NAQ KR2 15 KR2 CAO CAO C 0 1 N N N -3.980 5.609 -5.493 -3.604 -1.777 0.397 CAO KR2 16 KR2 OAP OAP O 0 1 N N N -5.263 5.688 -5.056 -4.381 -0.872 0.079 OAP KR2 17 KR2 CAN CAN C 0 1 N N N -2.932 6.422 -4.738 -3.919 -2.635 1.600 CAN KR2 18 KR2 CAL CAL C 0 1 N N S -3.309 6.533 -3.261 -5.269 -2.267 2.217 CAL KR2 19 KR2 NAM NAM N 0 1 N N N -2.542 7.666 -2.726 -6.298 -2.551 1.208 NAM KR2 20 KR2 CAK CAK C 0 1 N N N -2.866 5.393 -2.345 -5.376 -0.780 2.618 CAK KR2 21 KR2 CAG CAG C 0 1 Y N N -3.491 5.170 -1.122 -4.415 -0.350 3.700 CAG KR2 22 KR2 CAH CAH C 0 1 Y N N -4.528 5.989 -0.703 -4.472 -0.967 4.940 CAH KR2 23 KR2 CAC CAC C 0 1 Y N N -5.021 5.943 0.599 -3.585 -0.572 5.941 CAC KR2 24 KR2 FAB FAB F 0 1 N N N -6.131 6.644 0.893 -3.629 -1.159 7.144 FAB KR2 25 KR2 CAD CAD C 0 1 Y N N -4.437 5.068 1.510 -2.653 0.435 5.691 CAD KR2 26 KR2 FAI FAI F 0 1 N N N -4.600 5.221 2.839 -1.802 0.814 6.653 FAI KR2 27 KR2 CAE CAE C 0 1 Y N N -3.459 4.187 1.070 -2.608 1.047 4.438 CAE KR2 28 KR2 CAF CAF C 0 1 Y N N -2.990 4.217 -0.239 -3.494 0.652 3.436 CAF KR2 29 KR2 FAJ FAJ F 0 1 N N N -1.995 3.378 -0.572 -3.443 1.246 2.236 FAJ KR2 30 KR2 HAM1 1HAM H 0 0 N N N -2.368 7.521 -1.752 -6.463 -3.502 0.974 HAM1 KR2 31 KR2 HAM2 2HAM H 0 0 N N N -1.672 7.739 -3.213 -6.632 -1.790 0.664 HAM2 KR2 32 KR2 HAL HAL H 0 1 N N N -4.408 6.582 -3.258 -5.471 -2.905 3.086 HAL KR2 33 KR2 HAN1 1HAN H 0 0 N N N -1.956 5.923 -4.825 -3.101 -2.451 2.300 HAN1 KR2 34 KR2 HAN2 2HAN H 0 0 N N N -2.882 7.432 -5.172 -3.875 -3.680 1.290 HAN2 KR2 35 KR2 HAZ HAZ H 0 1 N N N -2.909 2.869 -4.904 -1.436 -3.951 -3.096 HAZ KR2 36 KR2 HBA HBA H 0 1 N N N -3.803 1.844 -2.841 -3.204 -4.518 -4.726 HBA KR2 37 KR2 HBB HBB H 0 1 N N N -5.766 0.344 -2.953 -5.340 -5.516 -3.952 HBB KR2 38 KR2 HBC HBC H 0 1 N N N -6.825 -0.142 -5.136 -5.704 -5.945 -1.535 HBC KR2 39 KR2 HAY HAY H 0 1 N N N -5.939 0.895 -7.197 -3.945 -5.381 0.105 HAY KR2 40 KR2 HAV1 1HAV H 0 0 N N N -5.047 4.021 -9.114 -0.242 -3.395 1.728 HAV1 KR2 41 KR2 HAV2 2HAV H 0 0 N N N -6.409 4.552 -7.996 -0.969 -1.785 1.746 HAV2 KR2 42 KR2 HDD1 1HDD H 0 0 N N N -5.838 6.420 -9.320 1.195 -2.822 -0.173 HDD1 KR2 43 KR2 HDD2 2HDD H 0 0 N N N -5.123 6.669 -7.655 1.431 -1.688 1.151 HDD2 KR2 44 KR2 HNN1 1HNN H 0 0 N N N -3.441 5.460 -9.827 0.000 0.000 0.000 HNN1 KR2 45 KR2 HNN2 2HNN H 0 0 N N N -3.750 7.261 -9.793 1.391 -0.500 -0.954 HNN2 KR2 46 KR2 HAT1 1HAT H 0 0 N N N -1.654 6.738 -8.683 -0.310 -0.495 -2.539 HAT1 KR2 47 KR2 HAT2 2HAT H 0 0 N N N -2.909 7.331 -7.491 -0.171 -2.196 -2.138 HAT2 KR2 48 KR2 HAS1 1HAS H 0 0 N N N -2.075 4.429 -7.926 -2.288 -0.185 -1.222 HAS1 KR2 49 KR2 HAS2 2HAS H 0 0 N N N -1.582 5.483 -6.552 -2.533 -1.564 -2.275 HAS2 KR2 50 KR2 HAK1 1HAK H 0 0 N N N -3.008 4.470 -2.926 -5.247 -0.143 1.732 HAK1 KR2 51 KR2 HAK2 2HAK H 0 0 N N N -1.848 5.690 -2.053 -6.389 -0.565 2.986 HAK2 KR2 52 KR2 HAH HAH H 0 1 N N N -4.966 6.682 -1.406 -5.194 -1.752 5.145 HAH KR2 53 KR2 HAE HAE H 0 1 N N N -3.053 3.462 1.760 -1.882 1.831 4.243 HAE KR2 54 # # 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 KR2 CAY CBC SING Y N 1 KR2 CAY CAX DOUB Y N 2 KR2 CAY HAY SING N N 3 KR2 CBC CBB DOUB Y N 4 KR2 CBC HBC SING N N 5 KR2 CBB CBA SING Y N 6 KR2 CBB HBB SING N N 7 KR2 CBA CAZ DOUB Y N 8 KR2 CBA HBA SING N N 9 KR2 CAZ CAX SING Y N 10 KR2 CAZ HAZ SING N N 11 KR2 CAX CAW SING N N 12 KR2 CAW NAR SING N N 13 KR2 CAW OAA DOUB N N 14 KR2 NAR NAQ SING N N 15 KR2 NAR CAV SING N N 16 KR2 CAV HAV1 SING N N 17 KR2 CAV HAV2 SING N N 18 KR2 CAV CDD SING N N 19 KR2 CDD HDD1 SING N N 20 KR2 CDD HDD2 SING N N 21 KR2 CDD CNN SING N N 22 KR2 CNN HNN1 SING N N 23 KR2 CNN HNN2 SING N N 24 KR2 CNN CAT SING N N 25 KR2 CAT HAT1 SING N N 26 KR2 CAT HAT2 SING N N 27 KR2 CAT CAS SING N N 28 KR2 CAS NAQ SING N N 29 KR2 CAS HAS1 SING N N 30 KR2 CAS HAS2 SING N N 31 KR2 NAQ CAO SING N N 32 KR2 CAO CAN SING N N 33 KR2 CAO OAP DOUB N N 34 KR2 CAN CAL SING N N 35 KR2 CAN HAN1 SING N N 36 KR2 CAN HAN2 SING N N 37 KR2 CAL NAM SING N N 38 KR2 CAL HAL SING N N 39 KR2 CAL CAK SING N N 40 KR2 NAM HAM1 SING N N 41 KR2 NAM HAM2 SING N N 42 KR2 CAK HAK1 SING N N 43 KR2 CAK HAK2 SING N N 44 KR2 CAK CAG SING N N 45 KR2 CAG CAH SING Y N 46 KR2 CAG CAF DOUB Y N 47 KR2 CAH HAH SING N N 48 KR2 CAH CAC DOUB Y N 49 KR2 CAC FAB SING N N 50 KR2 CAC CAD SING Y N 51 KR2 CAD FAI SING N N 52 KR2 CAD CAE DOUB Y N 53 KR2 CAE HAE SING N N 54 KR2 CAE CAF SING Y N 55 KR2 CAF FAJ SING N N 56 # # 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 KR2 SMILES ACDLabs 10.04 "O=C(N2N(C(=O)c1ccccc1)CCCCC2)CC(N)Cc3cc(F)c(F)cc3F" KR2 SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F" KR2 SMILES CACTVS 3.341 "N[CH](CC(=O)N1CCCCCN1C(=O)c2ccccc2)Cc3cc(F)c(F)cc3F" KR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)N2CCCCCN2C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N" KR2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(=O)N2CCCCCN2C(=O)CC(Cc3cc(c(cc3F)F)F)N" KR2 InChI InChI 1.03 "InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1" KR2 InChIKey InChI 1.03 XXRHRPGYYNOBHO-QGZVFWFLSA-N # # 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 KR2 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-4-oxo-4-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine" KR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R)-3-amino-1-[2-(phenylcarbonyl)-1,2-diazepan-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-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 KR2 "Create component" 2007-01-24 RCSB KR2 "Modify descriptor" 2011-06-04 RCSB KR2 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KR2 _pdbx_chem_comp_synonyms.name "(R)-3-AMINO-1-(2-BENZOYL-1,2-DIAZEPAN-1-YL)-4-(2,4,5-TRIFLUOROPHENYL)BUTAN-1-ONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##