data_ZLD
# 
_chem_comp.id                                    ZLD 
_chem_comp.name                                  N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 F N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Linezold 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        337.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZLD 
_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        3CPW 
_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 
ZLD C2   C2   C 0 1 Y N N 65.866 119.365 100.366 0.163  -0.247 -0.342 C2   ZLD 1  
ZLD C5   C5   C 0 1 Y N N 66.586 120.364 101.047 0.867  -1.307 0.213  C5   ZLD 2  
ZLD C9   C9   C 0 1 N N N 62.674 120.824 97.070  -4.430 0.899  -0.184 C9   ZLD 3  
ZLD C1   C1   C 0 1 Y N N 66.505 118.052 100.075 0.832  0.909  -0.721 C1   ZLD 4  
ZLD C3   C3   C 0 1 Y N N 67.913 117.838 100.525 2.199  1.005  -0.547 C3   ZLD 5  
ZLD N4   N4   N 0 1 N N N 64.491 119.643 99.894  -1.223 -0.346 -0.525 N4   ZLD 6  
ZLD C6   C6   C 0 1 N N N 63.989 119.031 98.632  -2.087 0.698  -1.099 C6   ZLD 7  
ZLD C7   C7   C 0 1 N N N 63.475 120.452 100.342 -1.977 -1.408 -0.211 C7   ZLD 8  
ZLD C8   C8   C 0 1 N N S 62.750 119.854 98.273  -3.493 0.070  -1.065 C8   ZLD 9  
ZLD O10  O10  O 0 1 N N N 62.422 120.580 99.457  -3.277 -1.250 -0.486 O10  ZLD 10 
ZLD N11  N11  N 0 1 N N N 63.356 122.109 97.324  -5.759 0.283  -0.169 N11  ZLD 11 
ZLD C12  C12  C 0 1 N N N 64.694 122.316 97.057  -6.754 0.844  0.547  C12  ZLD 12 
ZLD C13  C13  C 0 1 N N N 65.172 123.712 97.399  -8.121 0.209  0.563  C13  ZLD 13 
ZLD O14  O14  O 0 1 N N N 65.440 121.469 96.595  -6.549 1.859  1.177  O14  ZLD 14 
ZLD O15  O15  O 0 1 N N N 63.479 121.023 101.449 -1.522 -2.423 0.278  O15  ZLD 15 
ZLD C16  C16  C 0 1 Y N N 67.937 120.126 101.477 2.235  -1.212 0.389  C16  ZLD 16 
ZLD C17  C17  C 0 1 Y N N 68.722 118.851 101.272 2.905  -0.054 0.008  C17  ZLD 17 
ZLD F18  F18  F 0 1 N N N 68.492 121.215 102.075 2.921  -2.243 0.929  F18  ZLD 18 
ZLD N19  N19  N 0 1 N N N 70.009 118.670 101.720 4.291  0.043  0.184  N19  ZLD 19 
ZLD C20  C20  C 0 1 N N N 70.399 119.163 103.123 4.971  0.257  -1.102 C20  ZLD 20 
ZLD C21  C21  C 0 1 N N N 71.930 118.832 103.484 6.485  0.297  -0.872 C21  ZLD 21 
ZLD O22  O22  O 0 1 N N N 72.439 117.603 103.185 6.790  1.321  0.079  O22  ZLD 22 
ZLD C23  C23  C 0 1 N N N 72.392 117.475 101.767 6.144  1.144  1.343  C23  ZLD 23 
ZLD C24  C24  C 0 1 N N N 70.793 117.568 101.259 4.628  1.112  1.135  C24  ZLD 24 
ZLD H5   H5   H 0 1 N N N 66.120 121.317 101.248 0.346  -2.206 0.508  H5   ZLD 25 
ZLD H9   H9   H 0 1 N N N 63.154 120.342 96.206  -4.035 0.938  0.831  H9   ZLD 26 
ZLD H9A  H9A  H 0 1 N N N 61.612 121.043 96.886  -4.504 1.911  -0.584 H9A  ZLD 27 
ZLD H1   H1   H 0 1 N N N 65.965 117.276 99.553  0.284  1.733  -1.153 H1   ZLD 28 
ZLD H3   H3   H 0 1 N N N 68.377 116.890 100.296 2.719  1.904  -0.842 H3   ZLD 29 
ZLD H6   H6   H 0 1 N N N 64.746 119.085 97.836  -2.055 1.600  -0.488 H6   ZLD 30 
ZLD H6A  H6A  H 0 1 N N N 63.758 117.962 98.751  -1.791 0.919  -2.125 H6A  ZLD 31 
ZLD H8   H8   H 0 1 N N N 62.063 119.080 97.902  -3.897 -0.018 -2.074 H8   ZLD 32 
ZLD HN11 HN11 H 0 0 N N N 62.824 122.864 97.707  -5.923 -0.530 -0.673 HN11 ZLD 33 
ZLD H13  H13  H 0 1 N N N 65.288 123.804 98.489  -8.180 -0.505 1.384  H13  ZLD 34 
ZLD H13A H13A H 0 0 N N N 66.140 123.898 96.911  -8.878 0.982  0.699  H13A ZLD 35 
ZLD H13B H13B H 0 0 N N N 64.435 124.448 97.046  -8.293 -0.307 -0.381 H13B ZLD 36 
ZLD H20  H20  H 0 1 N N N 70.259 120.253 103.162 4.728  -0.559 -1.783 H20  ZLD 37 
ZLD H20A H20A H 0 0 N N N 69.760 118.644 103.853 4.644  1.202  -1.535 H20A ZLD 38 
ZLD H21  H21  H 0 1 N N N 72.541 119.561 102.932 6.820  -0.667 -0.490 H21  ZLD 39 
ZLD H21A H21A H 0 0 N N N 71.957 118.870 104.583 6.990  0.512  -1.813 H21A ZLD 40 
ZLD H23  H23  H 0 1 N N N 72.974 118.286 101.304 6.470  0.204  1.790  H23  ZLD 41 
ZLD H23A H23A H 0 0 N N N 72.820 116.507 101.468 6.404  1.971  2.003  H23A ZLD 42 
ZLD H24  H24  H 0 1 N N N 70.294 116.654 101.613 4.294  2.071  0.738  H24  ZLD 43 
ZLD H24A H24A H 0 0 N N N 70.851 117.701 100.169 4.134  0.920  2.088  H24A ZLD 44 
# 
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 
ZLD C2  C5   DOUB Y N 1  
ZLD C2  C1   SING Y N 2  
ZLD C2  N4   SING N N 3  
ZLD C5  C16  SING Y N 4  
ZLD C9  C8   SING N N 5  
ZLD C9  N11  SING N N 6  
ZLD C1  C3   DOUB N N 7  
ZLD C3  C17  SING N N 8  
ZLD N4  C6   SING N N 9  
ZLD N4  C7   SING Y N 10 
ZLD C6  C8   SING N N 11 
ZLD C7  O10  SING Y N 12 
ZLD C7  O15  DOUB N N 13 
ZLD C8  O10  SING N N 14 
ZLD N11 C12  SING N N 15 
ZLD C12 C13  SING N N 16 
ZLD C12 O14  DOUB N N 17 
ZLD C16 C17  DOUB N N 18 
ZLD C16 F18  SING N N 19 
ZLD C17 N19  SING N N 20 
ZLD N19 C20  SING N N 21 
ZLD N19 C24  SING N N 22 
ZLD C20 C21  SING N N 23 
ZLD C21 O22  SING N N 24 
ZLD O22 C23  SING N N 25 
ZLD C23 C24  SING N N 26 
ZLD C5  H5   SING N N 27 
ZLD C9  H9   SING N N 28 
ZLD C9  H9A  SING N N 29 
ZLD C1  H1   SING Y N 30 
ZLD C3  H3   SING N N 31 
ZLD C6  H6   SING N N 32 
ZLD C6  H6A  SING N N 33 
ZLD C8  H8   SING N N 34 
ZLD N11 HN11 SING N N 35 
ZLD C13 H13  SING N N 36 
ZLD C13 H13A SING N N 37 
ZLD C13 H13B SING N N 38 
ZLD C20 H20  SING N N 39 
ZLD C20 H20A SING N N 40 
ZLD C21 H21  SING N N 41 
ZLD C21 H21A SING N N 42 
ZLD C23 H23  SING N N 43 
ZLD C23 H23A SING N N 44 
ZLD C24 H24  SING N N 45 
ZLD C24 H24A SING N N 46 
# 
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 
ZLD SMILES           ACDLabs              10.04 O=C1OC(CNC(=O)C)CN1c3cc(F)c(N2CCOCC2)cc3                                                                                                           
ZLD InChI            InChI                1.02b InChI=1/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1/f/h18H 
ZLD InChIKey         InChI                1.02b TYZROVQLWOKYKF-XCXMHTFKDR                                                                                                                          
ZLD SMILES_CANONICAL CACTVS               3.341 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2                                                                                                     
ZLD SMILES           CACTVS               3.341 CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCOCC3)c(F)c2                                                                                                      
ZLD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCOCC3                                                                                                     
ZLD SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NCC1CN(C(=O)O1)c2ccc(c(c2)F)N3CCOCC3                                                                                                         
# 
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 
ZLD "SYSTEMATIC NAME" ACDLabs              10.04 N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide   
ZLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[[(5S)-3-(3-fluoro-4-morpholin-4-yl-phenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanamide 
# 
