data_0LX # _chem_comp.id 0LX _chem_comp.name "(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 F2 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-25 _chem_comp.pdbx_modified_date 2012-03-09 _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 406.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0LX _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 4DV8 _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 0LX O01 O01 O 0 1 N N N 16.512 19.843 28.620 2.396 -1.679 1.735 O01 0LX 1 0LX C02 C02 C 0 1 N N N 16.344 19.092 27.688 1.930 -1.785 0.621 C02 0LX 2 0LX N03 N03 N 0 1 N N N 15.419 18.021 27.783 1.522 -2.988 0.172 N03 0LX 3 0LX O04 O04 O 0 1 N N N 14.609 17.938 28.837 1.732 -4.146 0.960 O04 0LX 4 0LX C05 C05 C 0 1 N N S 17.210 19.240 26.483 1.802 -0.569 -0.261 C05 0LX 5 0LX C06 C06 C 0 1 N N N 17.015 20.551 25.835 0.507 0.172 0.077 C06 0LX 6 0LX C07 C07 C 0 1 N N N 15.592 20.673 25.265 -0.692 -0.715 -0.264 C07 0LX 7 0LX C08 C08 C 0 1 N N N 15.022 22.053 25.485 -1.988 0.063 -0.024 C08 0LX 8 0LX C09 C09 C 0 1 N N N 13.505 22.121 25.221 -3.186 -0.825 -0.366 C09 0LX 9 0LX N10 N10 N 0 1 N N N 12.772 22.629 26.416 -4.430 -0.078 -0.135 N10 0LX 10 0LX C11 C11 C 0 1 N N N 11.489 23.177 26.053 -5.605 -0.900 -0.454 C11 0LX 11 0LX C12 C12 C 0 1 Y N N 10.600 22.190 25.405 -6.859 -0.102 -0.205 C12 0LX 12 0LX C13 C13 C 0 1 Y N N 10.042 21.116 26.129 -7.405 0.660 -1.221 C13 0LX 13 0LX C14 C14 C 0 1 Y N N 9.195 20.184 25.486 -8.555 1.392 -0.994 C14 0LX 14 0LX C15 C15 C 0 1 Y N N 8.911 20.336 24.128 -9.161 1.362 0.250 C15 0LX 15 0LX C16 C16 C 0 1 Y N N 9.465 21.411 23.402 -8.613 0.598 1.267 C16 0LX 16 0LX C17 C17 C 0 1 Y N N 10.302 22.338 24.045 -7.465 -0.137 1.036 C17 0LX 17 0LX F18 F18 F 0 1 N N N 8.133 19.476 23.493 -10.285 2.077 0.473 F18 0LX 18 0LX C19 C19 C 0 1 N N N 18.690 19.018 26.929 2.996 0.359 -0.026 C19 0LX 19 0LX C20 C20 C 0 1 N N R 18.866 17.735 27.710 4.279 -0.333 -0.491 C20 0LX 20 0LX O21 O21 O 0 1 N N N 18.774 16.603 26.935 4.228 -0.532 -1.905 O21 0LX 21 0LX C22 C22 C 0 1 N N N 18.862 15.360 27.546 3.927 -1.874 -2.294 C22 0LX 22 0LX C23 C23 C 0 1 Y N N 20.240 17.739 28.349 5.467 0.527 -0.147 C23 0LX 23 0LX C24 C24 C 0 1 Y N N 20.330 17.730 29.738 6.226 0.241 0.972 C24 0LX 24 0LX C25 C25 C 0 1 Y N N 21.558 17.772 30.363 7.316 1.029 1.289 C25 0LX 25 0LX C26 C26 C 0 1 Y N N 22.730 17.836 29.586 7.648 2.106 0.484 C26 0LX 26 0LX C27 C27 C 0 1 Y N N 22.657 17.840 28.200 6.887 2.392 -0.637 C27 0LX 27 0LX C28 C28 C 0 1 Y N N 21.408 17.801 27.566 5.800 1.599 -0.954 C28 0LX 28 0LX F29 F29 F 0 1 N N N 23.907 17.891 30.210 8.713 2.878 0.792 F29 0LX 29 0LX H1 H1 H 0 1 N N N 15.375 17.330 27.061 1.084 -3.061 -0.691 H1 0LX 30 0LX H2 H2 H 0 1 N N N 14.818 18.631 29.453 1.406 -4.961 0.555 H2 0LX 31 0LX H3 H3 H 0 1 N N N 16.953 18.447 25.765 1.782 -0.878 -1.306 H3 0LX 32 0LX H4 H4 H 0 1 N N N 17.742 20.660 25.017 0.491 0.410 1.141 H4 0LX 33 0LX H5 H5 H 0 1 N N N 17.176 21.347 26.577 0.453 1.094 -0.502 H5 0LX 34 0LX H6 H6 H 0 1 N N N 14.944 19.936 25.762 -0.637 -1.014 -1.311 H6 0LX 35 0LX H7 H7 H 0 1 N N N 15.621 20.467 24.185 -0.679 -1.603 0.368 H7 0LX 36 0LX H8 H8 H 0 1 N N N 15.529 22.755 24.806 -2.043 0.361 1.023 H8 0LX 37 0LX H9 H9 H 0 1 N N N 15.211 22.349 26.527 -2.001 0.951 -0.656 H9 0LX 38 0LX H10 H10 H 0 1 N N N 13.318 22.795 24.372 -3.131 -1.123 -1.413 H10 0LX 39 0LX H11 H11 H 0 1 N N N 13.138 21.113 24.976 -3.173 -1.712 0.266 H11 0LX 40 0LX H12 H12 H 0 1 N N N 12.634 21.875 27.058 -4.475 0.266 0.812 H12 0LX 41 0LX H14 H14 H 0 1 N N N 11.650 24.014 25.357 -5.566 -1.199 -1.501 H14 0LX 42 0LX H15 H15 H 0 1 N N N 10.996 23.547 26.964 -5.608 -1.788 0.178 H15 0LX 43 0LX H16 H16 H 0 1 N N N 10.263 21.005 27.180 -6.932 0.684 -2.192 H16 0LX 44 0LX H17 H17 H 0 1 N N N 8.771 19.361 26.042 -8.981 1.988 -1.788 H17 0LX 45 0LX H18 H18 H 0 1 N N N 9.245 21.522 22.350 -9.086 0.570 2.237 H18 0LX 46 0LX H19 H19 H 0 1 N N N 10.716 23.166 23.489 -7.038 -0.733 1.829 H19 0LX 47 0LX H20 H20 H 0 1 N N N 19.327 18.978 26.033 2.856 1.281 -0.591 H20 0LX 48 0LX H21 H21 H 0 1 N N N 19.000 19.863 27.562 3.072 0.591 1.036 H21 0LX 49 0LX H22 H22 H 0 1 N N N 18.112 17.711 28.511 4.372 -1.298 0.008 H22 0LX 50 0LX H23 H23 H 0 1 N N N 18.769 14.570 26.786 2.942 -2.149 -1.917 H23 0LX 51 0LX H24 H24 H 0 1 N N N 19.834 15.269 28.053 3.934 -1.947 -3.381 H24 0LX 52 0LX H25 H25 H 0 1 N N N 18.052 15.256 28.283 4.676 -2.548 -1.879 H25 0LX 53 0LX H26 H26 H 0 1 N N N 19.429 17.690 30.332 5.967 -0.599 1.600 H26 0LX 54 0LX H27 H27 H 0 1 N N N 21.620 17.756 31.441 7.909 0.806 2.163 H27 0LX 55 0LX H28 H28 H 0 1 N N N 23.562 17.873 27.611 7.144 3.232 -1.265 H28 0LX 56 0LX H29 H29 H 0 1 N N N 21.342 17.818 26.488 5.206 1.822 -1.828 H29 0LX 57 # 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 0LX C16 C17 DOUB Y N 1 0LX C16 C15 SING Y N 2 0LX F18 C15 SING N N 3 0LX C17 C12 SING Y N 4 0LX C15 C14 DOUB Y N 5 0LX C09 C08 SING N N 6 0LX C09 N10 SING N N 7 0LX C07 C08 SING N N 8 0LX C07 C06 SING N N 9 0LX C12 C11 SING N N 10 0LX C12 C13 DOUB Y N 11 0LX C14 C13 SING Y N 12 0LX C06 C05 SING N N 13 0LX C11 N10 SING N N 14 0LX C05 C19 SING N N 15 0LX C05 C02 SING N N 16 0LX C19 C20 SING N N 17 0LX O21 C22 SING N N 18 0LX O21 C20 SING N N 19 0LX C28 C27 DOUB Y N 20 0LX C28 C23 SING Y N 21 0LX C02 N03 SING N N 22 0LX C02 O01 DOUB N N 23 0LX C20 C23 SING N N 24 0LX N03 O04 SING N N 25 0LX C27 C26 SING Y N 26 0LX C23 C24 DOUB Y N 27 0LX C26 F29 SING N N 28 0LX C26 C25 DOUB Y N 29 0LX C24 C25 SING Y N 30 0LX N03 H1 SING N N 31 0LX O04 H2 SING N N 32 0LX C05 H3 SING N N 33 0LX C06 H4 SING N N 34 0LX C06 H5 SING N N 35 0LX C07 H6 SING N N 36 0LX C07 H7 SING N N 37 0LX C08 H8 SING N N 38 0LX C08 H9 SING N N 39 0LX C09 H10 SING N N 40 0LX C09 H11 SING N N 41 0LX N10 H12 SING N N 42 0LX C11 H14 SING N N 43 0LX C11 H15 SING N N 44 0LX C13 H16 SING N N 45 0LX C14 H17 SING N N 46 0LX C16 H18 SING N N 47 0LX C17 H19 SING N N 48 0LX C19 H20 SING N N 49 0LX C19 H21 SING N N 50 0LX C20 H22 SING N N 51 0LX C22 H23 SING N N 52 0LX C22 H24 SING N N 53 0LX C22 H25 SING N N 54 0LX C24 H26 SING N N 55 0LX C25 H27 SING N N 56 0LX C27 H28 SING N N 57 0LX C28 H29 SING N N 58 # 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 0LX SMILES ACDLabs 12.01 "Fc1ccc(cc1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2" 0LX InChI InChI 1.03 "InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1" 0LX InChIKey InChI 1.03 SZPWYHRMRFNOHH-GHTZIAJQSA-N 0LX SMILES_CANONICAL CACTVS 3.370 "CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2" 0LX SMILES CACTVS 3.370 "CO[CH](C[CH](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2" 0LX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CO[C@H](C[C@H](CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(cc2)F" 0LX SMILES "OpenEye OEToolkits" 1.7.6 "COC(CC(CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(cc2)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 0LX "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide" 0LX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxy-ethyl]-6-[(4-fluorophenyl)methylamino]-N-oxidanyl-hexanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0LX "Create component" 2012-02-25 RCSB #