data_RLL # _chem_comp.id RLL _chem_comp.name "(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H16 F3 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 439.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RLL _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 3RLL _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 RLL CAA CAA C 0 1 N N N 29.366 -1.077 2.701 0.788 1.696 -1.946 CAA RLL 1 RLL NAB NAB N 0 1 N N N 23.983 7.250 4.160 -7.869 -2.116 -0.994 NAB RLL 2 RLL NAC NAC N 0 1 N N N 28.500 0.235 12.199 8.319 -3.126 0.951 NAC RLL 3 RLL OAD OAD O 0 1 N N N 27.167 0.393 3.833 -0.819 -0.877 -0.882 OAD RLL 4 RLL OAE OAE O 0 1 N N N 30.551 1.035 2.985 0.518 2.026 0.433 OAE RLL 5 RLL FAF FAF F 0 1 N N N 23.516 2.289 4.209 -6.129 1.370 2.068 FAF RLL 6 RLL FAG FAG F 0 1 N N N 23.519 3.867 5.679 -6.946 -0.755 1.879 FAG RLL 7 RLL FAH FAH F 0 1 N N N 22.857 4.256 3.658 -7.632 0.866 0.423 FAH RLL 8 RLL CAI CAI C 0 1 N N N 24.691 6.368 4.038 -6.865 -1.595 -0.886 CAI RLL 9 RLL CAJ CAJ C 0 1 N N N 28.746 0.386 11.098 7.416 -2.469 0.743 CAJ RLL 10 RLL CAK CAK C 0 1 Y N N 27.305 3.712 8.934 7.806 1.748 0.098 CAK RLL 11 RLL CAL CAL C 0 1 Y N N 27.615 3.857 7.586 6.678 2.524 -0.154 CAL RLL 12 RLL CAM CAM C 0 1 Y N N 27.842 4.533 3.427 -3.331 -0.628 -1.473 CAM RLL 13 RLL CAN CAN C 0 1 Y N N 26.915 5.556 3.574 -4.545 -1.262 -1.607 CAN RLL 14 RLL CAO CAO C 0 1 Y N N 29.842 -0.387 9.066 5.001 -2.189 0.429 CAO RLL 15 RLL CAP CAP C 0 1 Y N N 30.146 -0.240 7.717 3.898 -1.390 0.176 CAP RLL 16 RLL CAQ CAQ C 0 1 Y N N 27.788 2.617 9.643 7.698 0.405 0.305 CAQ RLL 17 RLL CAR CAR C 0 1 Y N N 28.407 2.907 6.952 5.437 1.964 -0.201 CAR RLL 18 RLL CAS CAS C 0 1 Y N N 26.122 2.922 3.883 -4.200 0.661 0.371 CAS RLL 19 RLL CAT CAT C 0 1 N N N 29.959 -0.187 4.964 1.663 0.029 -0.303 CAT RLL 20 RLL NAU NAU N 0 1 N N N 28.404 2.282 3.522 -1.920 0.975 -0.352 NAU RLL 21 RLL OAV OAV O 0 1 N N N 29.975 1.043 5.703 2.917 0.714 -0.276 OAV RLL 22 RLL CAW CAW C 0 1 N N N 28.238 0.967 3.643 -0.780 0.307 -0.619 CAW RLL 23 RLL CAX CAX C 0 1 Y N N 27.450 3.209 3.584 -3.152 0.335 -0.485 CAX RLL 24 RLL CAY CAY C 0 1 Y N N 25.590 5.265 3.878 -5.600 -0.938 -0.749 CAY RLL 25 RLL CAZ CAZ C 0 1 Y N N 29.059 0.564 9.713 6.278 -1.641 0.481 CAZ RLL 26 RLL CBA CBA C 0 1 Y N N 29.669 0.861 7.016 4.022 -0.033 -0.032 CBA RLL 27 RLL CBB CBB C 0 1 Y N N 25.184 3.941 4.034 -5.417 0.031 0.242 CBB RLL 28 RLL CBC CBC C 0 1 Y N N 28.581 1.666 9.011 6.438 -0.204 0.264 CBC RLL 29 RLL CBD CBD C 0 1 Y N N 28.889 1.813 7.662 5.291 0.584 0.008 CBD RLL 30 RLL CBE CBE C 0 1 N N S 29.549 0.185 3.549 0.542 1.029 -0.591 CBE RLL 31 RLL CBF CBF C 0 1 N N N 23.736 3.586 4.398 -6.551 0.384 1.170 CBF RLL 32 RLL HAA HAA H 0 1 N N N 28.592 -1.714 3.153 1.744 2.218 -1.925 HAA RLL 33 RLL HAAA HAAA H 0 0 N N N 29.059 -0.793 1.684 0.806 0.936 -2.727 HAAA RLL 34 RLL HAAB HAAB H 0 0 N N N 30.316 -1.630 2.657 -0.011 2.408 -2.151 HAAB RLL 35 RLL HOAE HOAE H 0 0 N N N 30.649 1.811 3.525 0.366 1.674 1.321 HOAE RLL 36 RLL HAK HAK H 0 1 N N N 26.690 4.449 9.430 8.779 2.215 0.125 HAK RLL 37 RLL HAL HAL H 0 1 N N N 27.241 4.706 7.033 6.788 3.587 -0.315 HAL RLL 38 RLL HAM HAM H 0 1 N N N 28.870 4.767 3.190 -2.514 -0.882 -2.132 HAM RLL 39 RLL HAN HAN H 0 1 N N N 27.225 6.583 3.452 -4.683 -2.010 -2.374 HAN RLL 40 RLL HAO HAO H 0 1 N N N 30.214 -1.241 9.612 4.868 -3.249 0.588 HAO RLL 41 RLL HAP HAP H 0 1 N N N 30.752 -0.980 7.215 2.918 -1.841 0.141 HAP RLL 42 RLL HAQ HAQ H 0 1 N N N 27.546 2.505 10.690 8.581 -0.187 0.499 HAQ RLL 43 RLL HAR HAR H 0 1 N N N 28.649 3.019 5.905 4.571 2.578 -0.397 HAR RLL 44 RLL HAS HAS H 0 1 N N N 25.813 1.894 4.000 -4.057 1.409 1.137 HAS RLL 45 RLL HAT HAT H 0 1 N N N 30.953 -0.657 4.970 1.681 -0.731 -1.084 HAT RLL 46 RLL HATA HATA H 0 0 N N N 29.241 -0.895 5.403 1.488 -0.446 0.662 HATA RLL 47 RLL HNAU HNAU H 0 0 N N N 29.338 2.606 3.369 -1.883 1.902 -0.066 HNAU RLL 48 # 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 RLL CAA CBE SING N N 1 RLL NAB CAI TRIP N N 2 RLL NAC CAJ TRIP N N 3 RLL OAD CAW DOUB N N 4 RLL OAE CBE SING N N 5 RLL FAF CBF SING N N 6 RLL FAG CBF SING N N 7 RLL FAH CBF SING N N 8 RLL CAI CAY SING N N 9 RLL CAJ CAZ SING N N 10 RLL CAK CAL DOUB Y N 11 RLL CAK CAQ SING Y N 12 RLL CAL CAR SING Y N 13 RLL CAM CAN DOUB Y N 14 RLL CAM CAX SING Y N 15 RLL CAN CAY SING Y N 16 RLL CAO CAP SING Y N 17 RLL CAO CAZ DOUB Y N 18 RLL CAP CBA DOUB Y N 19 RLL CAQ CBC DOUB Y N 20 RLL CAR CBD DOUB Y N 21 RLL CAS CAX DOUB Y N 22 RLL CAS CBB SING Y N 23 RLL CAT OAV SING N N 24 RLL CAT CBE SING N N 25 RLL NAU CAW SING N N 26 RLL NAU CAX SING N N 27 RLL OAV CBA SING N N 28 RLL CAW CBE SING N N 29 RLL CAY CBB DOUB Y N 30 RLL CAZ CBC SING Y N 31 RLL CBA CBD SING Y N 32 RLL CBB CBF SING N N 33 RLL CBC CBD SING Y N 34 RLL CAA HAA SING N N 35 RLL CAA HAAA SING N N 36 RLL CAA HAAB SING N N 37 RLL OAE HOAE SING N N 38 RLL CAK HAK SING N N 39 RLL CAL HAL SING N N 40 RLL CAM HAM SING N N 41 RLL CAN HAN SING N N 42 RLL CAO HAO SING N N 43 RLL CAP HAP SING N N 44 RLL CAQ HAQ SING N N 45 RLL CAR HAR SING N N 46 RLL CAS HAS SING N N 47 RLL CAT HAT SING N N 48 RLL CAT HATA SING N N 49 RLL NAU HNAU SING N N 50 # 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 RLL SMILES ACDLabs 12.01 "FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C)COc3ccc(C#N)c2ccccc23" RLL SMILES_CANONICAL CACTVS 3.370 "C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F" RLL SMILES CACTVS 3.370 "C[C](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F" RLL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@](COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O" RLL SMILES "OpenEye OEToolkits" 1.7.2 "CC(COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O" RLL InChI InChI 1.03 "InChI=1S/C23H16F3N3O3/c1-22(31,13-32-20-9-7-14(11-27)17-4-2-3-5-18(17)20)21(30)29-16-8-6-15(12-28)19(10-16)23(24,25)26/h2-10,31H,13H2,1H3,(H,29,30)/t22-/m0/s1" RLL InChIKey InChI 1.03 BCJNRNBOQWJRIM-QFIPXVFZSA-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 RLL "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide" RLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-3-(4-cyanonaphthalen-1-yl)oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxidanyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RLL "Create component" 2011-04-22 RCSB RLL "Modify aromatic_flag" 2011-06-04 RCSB RLL "Modify descriptor" 2011-06-04 RCSB #