data_C28 # _chem_comp.id C28 _chem_comp.name "N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(MORPHOLIN-4-YLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETHYL]-L-ALANINAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 F4 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-02-03 _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 482.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C28 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2FT2 _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 C28 C2 C2 C 0 1 Y N N 75.365 70.347 85.976 5.296 1.781 -1.418 C2 C28 1 C28 C4 C4 C 0 1 Y N N 77.051 71.751 87.060 4.332 0.398 0.284 C4 C28 2 C28 C5 C5 C 0 1 Y N N 76.376 71.629 88.320 3.077 0.886 -0.030 C5 C28 3 C28 C6 C6 C 0 1 Y N N 75.175 70.829 88.372 2.930 1.816 -1.042 C6 C28 4 C28 C1 C1 C 0 1 Y N N 74.672 70.204 87.199 4.038 2.268 -1.733 C1 C28 5 C28 C3 C3 C 0 1 Y N N 76.540 71.121 85.893 5.441 0.845 -0.408 C3 C28 6 C28 C8 C8 C 0 1 N N S 76.961 72.323 89.562 1.868 0.398 0.726 C8 C28 7 C28 F7 F7 F 0 1 N N N 74.896 69.759 84.875 6.379 2.218 -2.097 F7 C28 8 C28 N9 N9 N 0 1 N N N 76.903 71.433 90.758 0.749 0.214 -0.207 N9 C28 9 C28 C10 C10 C 0 1 N N N 76.241 73.689 89.857 1.482 1.429 1.789 C10 C28 10 C28 C11 C11 C 0 1 N N R 78.046 71.462 91.702 -0.145 -0.782 0.399 C11 C28 11 C28 C12 C12 C 0 1 N N N 79.354 71.100 90.962 0.338 -2.167 0.052 C12 C28 12 C28 C13 C13 C 0 1 N N N 77.791 70.550 92.890 -1.564 -0.588 -0.139 C13 C28 13 C28 S14 S14 S 0 1 N N N 77.166 71.409 94.320 -2.146 1.079 0.279 S14 C28 14 C28 N15 N15 N 0 1 N N N 75.462 71.404 94.101 -3.670 1.119 -0.367 N15 C28 15 C28 N16 N16 N 0 1 N N N 80.514 71.822 91.052 -0.331 -3.247 0.502 N16 C28 16 C28 O17 O17 O 0 1 N N N 79.380 70.108 90.226 1.329 -2.310 -0.632 O17 C28 17 C28 C18 C18 C 0 1 N N N 81.891 71.772 90.491 0.070 -4.589 0.072 C18 C28 18 C28 C19 C19 C 0 1 N N N 82.013 71.614 88.954 1.266 -5.229 0.780 C19 C28 19 C28 C20 C20 C 0 1 N N N 82.712 72.888 89.899 -0.150 -5.740 1.056 C20 C28 20 C28 O21 O21 O 0 1 N N N 77.600 72.798 94.285 -2.390 1.215 1.672 O21 C28 21 C28 F22 F22 F 0 1 N N N 76.365 74.568 88.831 0.360 0.976 2.491 F22 C28 22 C28 F23 F23 F 0 1 N N N 74.908 73.522 90.087 2.549 1.605 2.677 F23 C28 23 C28 F24 F24 F 0 1 N N N 76.764 74.301 90.958 1.185 2.648 1.170 F24 C28 24 C28 O25 O25 O 0 1 N N N 77.431 70.560 95.462 -1.461 2.075 -0.469 O25 C28 25 C28 C26 C26 C 0 1 N N N 74.849 72.441 93.179 -4.845 0.702 0.419 C26 C28 26 C28 C27 C27 C 0 1 N N N 73.372 72.636 93.572 -5.935 1.766 0.250 C27 C28 27 C28 O28 O28 O 0 1 N N N 72.660 71.366 93.597 -6.215 1.948 -1.138 O28 C28 28 C28 C29 C29 C 0 1 N N N 73.252 70.393 94.497 -5.074 2.563 -1.734 C29 C28 29 C28 C30 C30 C 0 1 N N N 74.712 70.096 94.100 -3.905 1.579 -1.746 C30 C28 30 C28 N32 N32 N 0 1 N N N 83.949 70.389 90.931 -1.513 -5.250 -1.676 N32 C28 31 C28 C31 C31 C 0 1 N N N 82.715 70.685 91.204 -0.113 -4.887 -1.417 C31 C28 32 C28 H4 H4 H 0 1 N N N 77.961 72.330 86.997 4.445 -0.332 1.072 H4 C28 33 C28 H6 H6 H 0 1 N N N 74.655 70.705 89.310 1.949 2.196 -1.288 H6 C28 34 C28 H1 H1 H 0 1 N N N 73.763 69.622 87.242 3.924 2.998 -2.521 H1 C28 35 C28 H3 H3 H 0 1 N N N 77.049 71.235 84.947 6.421 0.464 -0.162 H3 C28 36 C28 H8 H8 H 0 1 N N N 78.017 72.538 89.343 2.100 -0.551 1.208 H8 C28 37 C28 HN9 HN9 H 0 1 N N N 76.093 71.702 91.278 1.131 -0.208 -1.039 HN9 C28 38 C28 H11 H11 H 0 1 N N N 78.157 72.481 92.100 -0.147 -0.659 1.482 H11 C28 39 C28 H131 1H13 H 0 0 N N N 77.048 69.796 92.591 -1.563 -0.712 -1.222 H131 C28 40 C28 H132 2H13 H 0 0 N N N 78.756 70.104 93.173 -2.227 -1.327 0.310 H132 C28 41 C28 HN16 HN16 H 0 0 N N N 80.405 72.602 91.668 -1.079 -3.135 1.110 HN16 C28 42 C28 H191 1H19 H 0 0 N N N 81.290 71.580 88.126 1.923 -5.863 0.184 H191 C28 43 C28 H192 2H19 H 0 0 N N N 82.325 70.858 88.219 1.755 -4.652 1.565 H192 C28 44 C28 H201 1H20 H 0 0 N N N 83.749 73.219 90.058 -0.592 -5.499 2.022 H201 C28 45 C28 H202 2H20 H 0 0 N N N 82.717 73.988 89.907 -0.424 -6.710 0.642 H202 C28 46 C28 H261 1H26 H 0 0 N N N 74.914 72.097 92.136 -5.209 -0.259 0.055 H261 C28 47 C28 H262 2H26 H 0 0 N N N 75.391 73.394 93.272 -4.573 0.618 1.471 H262 C28 48 C28 H271 1H27 H 0 0 N N N 73.327 73.089 94.573 -6.840 1.443 0.763 H271 C28 49 C28 H272 2H27 H 0 0 N N N 72.896 73.288 92.825 -5.592 2.708 0.677 H272 C28 50 C28 H291 1H29 H 0 0 N N N 73.233 70.794 95.521 -5.313 2.858 -2.756 H291 C28 51 C28 H292 2H29 H 0 0 N N N 72.673 69.459 94.438 -4.795 3.446 -1.158 H292 C28 52 C28 H301 1H30 H 0 0 N N N 74.746 69.642 93.099 -3.012 2.073 -2.129 H301 C28 53 C28 H302 2H30 H 0 0 N N N 75.168 69.391 94.810 -4.151 0.724 -2.376 H302 C28 54 C28 H321 1H32 H 0 0 N N N 84.063 70.313 89.940 -1.607 -5.346 -2.676 H321 C28 55 C28 H322 2H32 H 0 0 N N N 84.549 71.108 91.281 -1.652 -6.169 -1.282 H322 C28 56 C28 H311 1H31 H 0 0 N N N 82.731 70.996 92.259 0.536 -5.715 -1.704 H311 C28 57 C28 H312 2H31 H 0 0 N N N 82.201 69.775 90.863 0.147 -4.003 -1.999 H312 C28 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 C28 C2 C1 SING Y N 1 C28 C2 C3 DOUB Y N 2 C28 C2 F7 SING N N 3 C28 C4 C5 DOUB Y N 4 C28 C4 C3 SING Y N 5 C28 C4 H4 SING N N 6 C28 C5 C6 SING Y N 7 C28 C5 C8 SING N N 8 C28 C6 C1 DOUB Y N 9 C28 C6 H6 SING N N 10 C28 C1 H1 SING N N 11 C28 C3 H3 SING N N 12 C28 C8 N9 SING N N 13 C28 C8 C10 SING N N 14 C28 C8 H8 SING N N 15 C28 N9 C11 SING N N 16 C28 N9 HN9 SING N N 17 C28 C10 F22 SING N N 18 C28 C10 F23 SING N N 19 C28 C10 F24 SING N N 20 C28 C11 C12 SING N N 21 C28 C11 C13 SING N N 22 C28 C11 H11 SING N N 23 C28 C12 N16 SING N N 24 C28 C12 O17 DOUB N N 25 C28 C13 S14 SING N N 26 C28 C13 H131 SING N N 27 C28 C13 H132 SING N N 28 C28 S14 N15 SING N N 29 C28 S14 O21 DOUB N N 30 C28 S14 O25 DOUB N N 31 C28 N15 C26 SING N N 32 C28 N15 C30 SING N N 33 C28 N16 C18 SING N N 34 C28 N16 HN16 SING N N 35 C28 C18 C19 SING N N 36 C28 C18 C20 SING N N 37 C28 C18 C31 SING N N 38 C28 C19 C20 SING N N 39 C28 C19 H191 SING N N 40 C28 C19 H192 SING N N 41 C28 C20 H201 SING N N 42 C28 C20 H202 SING N N 43 C28 C26 C27 SING N N 44 C28 C26 H261 SING N N 45 C28 C26 H262 SING N N 46 C28 C27 O28 SING N N 47 C28 C27 H271 SING N N 48 C28 C27 H272 SING N N 49 C28 O28 C29 SING N N 50 C28 C29 C30 SING N N 51 C28 C29 H291 SING N N 52 C28 C29 H292 SING N N 53 C28 C30 H301 SING N N 54 C28 C30 H302 SING N N 55 C28 N32 C31 SING N N 56 C28 N32 H321 SING N N 57 C28 N32 H322 SING N N 58 C28 C31 H311 SING N N 59 C28 C31 H312 SING N N 60 # 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 C28 SMILES ACDLabs 10.04 "O=S(=O)(N1CCOCC1)CC(C(=O)NC2(CN)CC2)NC(c3ccc(F)cc3)C(F)(F)F" C28 SMILES_CANONICAL CACTVS 3.341 "NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)N2CCOCC2)N[C@@H](c3ccc(F)cc3)C(F)(F)F" C28 SMILES CACTVS 3.341 "NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)N2CCOCC2)N[CH](c3ccc(F)cc3)C(F)(F)F" C28 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F" C28 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)N2CCOCC2)C(=O)NC3(CC3)CN)F" C28 InChI InChI 1.03 "InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1" C28 InChIKey InChI 1.03 BJIKKEHGGYGGIX-HOTGVXAUSA-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 C28 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide" C28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-N-[1-(aminomethyl)cyclopropyl]-3-morpholin-4-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]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 C28 "Create component" 2006-02-03 RCSB C28 "Modify descriptor" 2011-06-04 RCSB #