data_1YX
# 
_chem_comp.id                                    1YX 
_chem_comp.name                                  "N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H27 F 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                     2013-08-08 
_chem_comp.pdbx_modified_date                    2013-11-29 
_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                        426.505 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1YX 
_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        4LZ8 
_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 
1YX C1  C1  C 0 1 N N N 62.250 87.403 56.937 -7.027 2.422  0.746  C1  1YX 1  
1YX C2  C2  C 0 1 N N N 60.999 86.591 57.173 -7.270 1.026  1.322  C2  1YX 2  
1YX C3  C3  C 0 1 N N N 60.262 87.005 58.430 -8.644 0.984  1.994  C3  1YX 3  
1YX S1  S1  S 0 1 N N N 59.847 86.733 55.930 -7.213 -0.199 -0.015 S1  1YX 4  
1YX O1  O1  O 0 1 N N N 58.684 86.069 56.458 -7.244 -1.517 0.515  O1  1YX 5  
1YX O2  O2  O 0 1 N N N 59.907 88.070 55.401 -8.075 0.183  -1.078 O2  1YX 6  
1YX N1  N1  N 0 1 N N N 60.479 85.729 54.726 -5.691 -0.049 -0.648 N1  1YX 7  
1YX C4  C4  C 0 1 N N N 61.264 86.243 53.660 -4.522 -0.387 0.167  C4  1YX 8  
1YX C5  C5  C 0 1 N N S 61.007 85.455 52.402 -3.293 -0.525 -0.735 C5  1YX 9  
1YX C6  C6  C 0 1 N N N 59.510 85.252 52.251 -2.030 -0.854 0.096  C6  1YX 10 
1YX C7  C7  C 0 1 N N N 59.404 83.786 52.549 -0.952 -0.058 -0.615 C7  1YX 11 
1YX N2  N2  N 0 1 N N N 60.529 83.214 52.753 -1.527 0.804  -1.385 N2  1YX 12 
1YX O3  O3  O 0 1 N N N 61.565 84.168 52.654 -2.938 0.743  -1.321 O3  1YX 13 
1YX C8  C8  C 0 1 Y N N 58.144 83.027 52.656 0.503  -0.239 -0.454 C8  1YX 14 
1YX C9  C9  C 0 1 Y N N 58.171 81.659 52.883 1.392  0.565  -1.172 C9  1YX 15 
1YX C10 C10 C 0 1 Y N N 57.004 80.920 52.995 2.750  0.394  -1.020 C10 1YX 16 
1YX C11 C11 C 0 1 Y N N 55.765 81.547 52.880 3.239  -0.577 -0.153 C11 1YX 17 
1YX C12 C12 C 0 1 Y N N 55.764 82.925 52.663 2.356  -1.380 0.565  C12 1YX 18 
1YX C13 C13 C 0 1 Y N N 56.913 83.669 52.540 0.996  -1.210 0.422  C13 1YX 19 
1YX F1  F1  F 0 1 N N N 54.570 83.553 52.599 2.834  -2.323 1.406  F1  1YX 20 
1YX N3  N3  N 0 1 N N N 54.554 80.845 53.013 4.615  -0.747 -0.002 N3  1YX 21 
1YX C14 C14 C 0 1 N N N 53.257 81.285 52.495 5.261  -1.040 -1.307 C14 1YX 22 
1YX C15 C15 C 0 1 N N N 52.326 80.091 52.656 6.746  -0.675 -1.057 C15 1YX 23 
1YX C16 C16 C 0 1 N N S 53.150 78.999 53.340 6.648  0.573  -0.150 C16 1YX 24 
1YX C17 C17 C 0 1 N N N 54.608 79.390 53.037 5.251  0.494  0.493  C17 1YX 25 
1YX N4  N4  N 0 1 N N N 52.993 79.013 54.787 7.686  0.534  0.883  N4  1YX 26 
1YX C18 C18 C 0 1 N N N 53.700 78.185 55.602 8.914  1.025  0.623  C18 1YX 27 
1YX O4  O4  O 0 1 N N N 54.914 77.975 55.448 9.160  1.499  -0.466 O4  1YX 28 
1YX C19 C19 C 0 1 N N N 52.916 77.551 56.714 9.982  0.985  1.686  C19 1YX 29 
1YX H1  H1  H 0 1 N N N 62.944 87.261 57.778 -6.048 2.451  0.267  H1  1YX 30 
1YX H2  H2  H 0 1 N N N 62.731 87.072 56.005 -7.798 2.651  0.010  H2  1YX 31 
1YX H3  H3  H 0 1 N N N 61.986 88.468 56.855 -7.061 3.158  1.549  H3  1YX 32 
1YX H4  H4  H 0 1 N N N 61.266 85.526 57.245 -6.499 0.797  2.058  H4  1YX 33 
1YX H5  H5  H 0 1 N N N 60.942 86.941 59.292 -9.415 1.213  1.258  H5  1YX 34 
1YX H6  H6  H 0 1 N N N 59.904 88.039 58.321 -8.818 -0.011 2.405  H6  1YX 35 
1YX H7  H7  H 0 1 N N N 59.404 86.335 58.589 -8.678 1.720  2.797  H7  1YX 36 
1YX H8  H8  H 0 1 N N N 59.697 85.271 54.303 -5.573 0.262  -1.559 H8  1YX 37 
1YX H9  H9  H 0 1 N N N 62.329 86.170 53.924 -4.348 0.403  0.898  H9  1YX 38 
1YX H10 H10 H 0 1 N N N 61.000 87.297 53.489 -4.700 -1.329 0.686  H10 1YX 39 
1YX H11 H11 H 0 1 N N N 61.440 85.946 51.518 -3.461 -1.278 -1.505 H11 1YX 40 
1YX H12 H12 H 0 1 N N N 58.943 85.856 52.975 -2.145 -0.515 1.126  H12 1YX 41 
1YX H13 H13 H 0 1 N N N 59.169 85.485 51.232 -1.811 -1.921 0.062  H13 1YX 42 
1YX H14 H14 H 0 1 N N N 59.123 81.158 52.975 1.014  1.319  -1.847 H14 1YX 43 
1YX H15 H15 H 0 1 N N N 57.055 79.856 53.172 3.437  1.016  -1.576 H15 1YX 44 
1YX H16 H16 H 0 1 N N N 56.863 84.732 52.357 0.311  -1.830 0.983  H16 1YX 45 
1YX H17 H17 H 0 1 N N N 53.342 81.566 51.435 5.161  -2.096 -1.557 H17 1YX 46 
1YX H18 H18 H 0 1 N N N 52.884 82.144 53.073 4.839  -0.415 -2.095 H18 1YX 47 
1YX H19 H19 H 0 1 N N N 51.461 80.363 53.279 7.261  -1.487 -0.542 H19 1YX 48 
1YX H20 H20 H 0 1 N N N 51.976 79.745 51.672 7.247  -0.433 -1.994 H20 1YX 49 
1YX H21 H21 H 0 1 N N N 52.918 78.012 52.913 6.741  1.481  -0.745 H21 1YX 50 
1YX H22 H22 H 0 1 N N N 54.932 78.990 52.065 4.657  1.359  0.198  H22 1YX 51 
1YX H23 H23 H 0 1 N N N 55.286 79.032 53.825 5.344  0.456  1.578  H23 1YX 52 
1YX H24 H24 H 0 1 N N N 52.343 79.653 55.196 7.490  0.154  1.754  H24 1YX 53 
1YX H25 H25 H 0 1 N N N 53.581 76.914 57.316 10.168 -0.050 1.975  H25 1YX 54 
1YX H26 H26 H 0 1 N N N 52.484 78.336 57.352 10.900 1.423  1.295  H26 1YX 55 
1YX H27 H27 H 0 1 N N N 52.108 76.938 56.289 9.650  1.551  2.556  H27 1YX 56 
# 
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 
1YX C6  C5  SING N N 1  
1YX C6  C7  SING N N 2  
1YX C5  O3  SING N N 3  
1YX C5  C4  SING N N 4  
1YX C14 C15 SING N N 5  
1YX C14 N3  SING N N 6  
1YX C13 C8  DOUB Y N 7  
1YX C13 C12 SING Y N 8  
1YX C7  C8  SING N N 9  
1YX C7  N2  DOUB N N 10 
1YX F1  C12 SING N N 11 
1YX O3  N2  SING N N 12 
1YX C15 C16 SING N N 13 
1YX C8  C9  SING Y N 14 
1YX C12 C11 DOUB Y N 15 
1YX C11 C10 SING Y N 16 
1YX C11 N3  SING N N 17 
1YX C9  C10 DOUB Y N 18 
1YX N3  C17 SING N N 19 
1YX C17 C16 SING N N 20 
1YX C16 N4  SING N N 21 
1YX C4  N1  SING N N 22 
1YX N1  S1  SING N N 23 
1YX N4  C18 SING N N 24 
1YX O2  S1  DOUB N N 25 
1YX O4  C18 DOUB N N 26 
1YX C18 C19 SING N N 27 
1YX S1  O1  DOUB N N 28 
1YX S1  C2  SING N N 29 
1YX C1  C2  SING N N 30 
1YX C2  C3  SING N N 31 
1YX C1  H1  SING N N 32 
1YX C1  H2  SING N N 33 
1YX C1  H3  SING N N 34 
1YX C2  H4  SING N N 35 
1YX C3  H5  SING N N 36 
1YX C3  H6  SING N N 37 
1YX C3  H7  SING N N 38 
1YX N1  H8  SING N N 39 
1YX C4  H9  SING N N 40 
1YX C4  H10 SING N N 41 
1YX C5  H11 SING N N 42 
1YX C6  H12 SING N N 43 
1YX C6  H13 SING N N 44 
1YX C9  H14 SING N N 45 
1YX C10 H15 SING N N 46 
1YX C13 H16 SING N N 47 
1YX C14 H17 SING N N 48 
1YX C14 H18 SING N N 49 
1YX C15 H19 SING N N 50 
1YX C15 H20 SING N N 51 
1YX C16 H21 SING N N 52 
1YX C17 H22 SING N N 53 
1YX C17 H23 SING N N 54 
1YX N4  H24 SING N N 55 
1YX C19 H25 SING N N 56 
1YX C19 H26 SING N N 57 
1YX C19 H27 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 
1YX SMILES           ACDLabs              12.01 "O=C(NC3CCN(c2c(F)cc(C1=NOC(C1)CNS(=O)(=O)C(C)C)cc2)C3)C"                                                                                                                     
1YX InChI            InChI                1.03  "InChI=1S/C19H27FN4O4S/c1-12(2)29(26,27)21-10-16-9-18(23-28-16)14-4-5-19(17(20)8-14)24-7-6-15(11-24)22-13(3)25/h4-5,8,12,15-16,21H,6-7,9-11H2,1-3H3,(H,22,25)/t15-,16-/m0/s1" 
1YX InChIKey         InChI                1.03  XCANXEILGPMNGT-HOTGVXAUSA-N                                                                                                                                                   
1YX SMILES_CANONICAL CACTVS               3.385 "CC(C)[S](=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CC[C@@H](C3)NC(C)=O)c(F)c2"                                                                                                         
1YX SMILES           CACTVS               3.385 "CC(C)[S](=O)(=O)NC[CH]1CC(=NO1)c2ccc(N3CC[CH](C3)NC(C)=O)c(F)c2"                                                                                                             
1YX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)S(=O)(=O)NC[C@@H]1CC(=NO1)c2ccc(c(c2)F)N3CC[C@@H](C3)NC(=O)C"                                                                                                           
1YX SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)S(=O)(=O)NCC1CC(=NO1)c2ccc(c(c2)F)N3CCC(C3)NC(=O)C"                                                                                                                     
# 
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 
1YX "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(3S)-1-{2-fluoro-4-[(5S)-5-{[(propan-2-ylsulfonyl)amino]methyl}-4,5-dihydro-1,2-oxazol-3-yl]phenyl}pyrrolidin-3-yl]acetamide"   
1YX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(3S)-1-[2-fluoranyl-4-[(5S)-5-[(propan-2-ylsulfonylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pyrrolidin-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1YX "Create component" 2013-08-08 RCSB 
1YX "Initial release"  2013-12-04 RCSB 
# 
