data_U7Y
#

_chem_comp.id                                   U7Y
_chem_comp.name                                 "Tedizolid isomer"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H15 F N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "(5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-30
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       370.338
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    U7Y
_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       6WRU
_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
U7Y  C1    C1   C  0  1  Y  N  N  191.115  208.722  223.071   5.746  -0.097   0.058  C1    U7Y   1  
U7Y  N1    N1   N  0  1  Y  N  N  191.494  207.950  222.067   6.527   0.809  -0.579  N1    U7Y   2  
U7Y  O1    O1   O  0  1  N  N  N  188.086  204.264  232.372  -4.382   2.106   1.062  O1    U7Y   3  
U7Y  C2    C2   C  0  1  Y  N  N  190.976  208.293  224.522   4.268  -0.112   0.109  C2    U7Y   4  
U7Y  N2    N2   N  0  1  Y  N  N  191.555  208.507  220.887   7.752   0.460  -0.377  N2    U7Y   5  
U7Y  C3    C3   C  0  1  Y  N  N  191.840  208.716  225.416   3.613  -1.120   0.819  C3    U7Y   6  
U7Y  N3    N3   N  0  1  Y  N  N  191.210  209.719  221.070   7.773  -0.605   0.346  N3    U7Y   7  
U7Y  C4    C4   C  0  1  Y  N  N  191.719  208.285  226.835   2.233  -1.126   0.862  C4    U7Y   8  
U7Y  N4    N4   N  0  1  Y  N  N  190.908  209.865  222.579   6.566  -0.966   0.618  N4    U7Y   9  
U7Y  C5    C5   C  0  1  Y  N  N  190.761  207.508  227.176   1.542  -0.113   0.187  C5    U7Y  10  
U7Y  C6    C6   C  0  1  Y  N  N  189.766  207.021  226.131   2.265   0.861  -0.502  C6    U7Y  11  
U7Y  C7    C7   C  0  1  Y  N  N  190.711  207.864  229.628  -0.672  -1.224  -0.113  C7    U7Y  12  
U7Y  C8    C8   C  0  1  Y  N  N  190.592  207.037  228.614   0.060  -0.077   0.203  C8    U7Y  13  
U7Y  C9    C9   C  0  1  Y  N  N  190.260  205.574  228.864  -0.606   1.102   0.534  C9    U7Y  14  
U7Y  C10   C10  C  0  1  Y  N  N  190.104  205.140  230.087  -1.984   1.134   0.548  C10   U7Y  15  
U7Y  C11   C11  C  0  1  Y  N  N  190.248  206.092  231.260  -2.711  -0.008   0.234  C11   U7Y  16  
U7Y  C12   C12  C  0  1  Y  N  N  190.529  207.353  231.052  -2.052  -1.186  -0.096  C12   U7Y  17  
U7Y  C13   C13  C  0  1  N  N  N  189.023  204.609  233.004  -4.857   1.063   0.656  C13   U7Y  18  
U7Y  C14   C14  C  0  1  N  N  N  190.832  205.902  233.772  -4.998  -1.064  -0.173  C14   U7Y  19  
U7Y  C15   C15  C  0  1  N  N  R  190.176  205.143  234.883  -6.412  -0.496   0.055  C15   U7Y  20  
U7Y  C16   C16  C  0  1  N  N  N  191.227  204.446  235.764  -7.182  -0.427  -1.265  C16   U7Y  21  
U7Y  C17   C17  C  0  1  N  N  N  191.818  206.550  222.265   6.067   1.965  -1.352  C17   U7Y  22  
U7Y  N5    N5   N  0  1  Y  N  N  189.876  207.383  224.911   3.580   0.836  -0.516  N5    U7Y  23  
U7Y  N6    N6   N  0  1  N  N  N  190.065  205.580  232.597  -4.109   0.028   0.251  N6    U7Y  24  
U7Y  O2    O2   O  0  1  N  N  N  189.376  204.170  234.304  -6.174   0.842   0.578  O2    U7Y  25  
U7Y  O3    O3   O  0  1  N  N  N  190.831  204.317  236.875  -8.524  -0.009  -1.013  O3    U7Y  26  
U7Y  F1    F1   F  0  1  N  N  N  191.003  209.177  229.414  -0.031  -2.367  -0.440  F1    U7Y  27  
U7Y  H3    H1   H  0  1  N  N  N  192.640  209.378  225.121   4.179  -1.886   1.328  H3    U7Y  28  
U7Y  H4    H2   H  0  1  N  N  N  192.433  208.625  227.571   1.700  -1.893   1.403  H4    U7Y  29  
U7Y  H6    H3   H  0  1  N  N  N  188.960  206.364  226.424   1.740   1.646  -1.026  H6    U7Y  30  
U7Y  H9    H4   H  0  1  N  N  N  190.153  204.894  228.032  -0.043   1.991   0.779  H9    U7Y  31  
U7Y  H10   H5   H  0  1  N  N  N  189.872  204.100  230.263  -2.500   2.048   0.805  H10   U7Y  32  
U7Y  H12   H6   H  0  1  N  N  N  190.632  208.030  231.887  -2.619  -2.072  -0.341  H12   U7Y  33  
U7Y  H14B  H7   H  0  0  N  N  N  191.878  205.583  233.651  -4.837  -1.950   0.442  H14B  U7Y  34  
U7Y  H14A  H8   H  0  0  N  N  N  190.799  206.983  233.971  -4.845  -1.299  -1.227  H14A  U7Y  35  
U7Y  H15   H9   H  0  1  N  N  N  189.584  205.831  235.504  -6.955  -1.102   0.781  H15   U7Y  36  
U7Y  H16A  H10  H  0  0  N  N  N  191.449  203.454  235.343  -6.698   0.287  -1.931  H16A  U7Y  37  
U7Y  H16B  H11  H  0  0  N  N  N  192.145  205.052  235.777  -7.190  -1.412  -1.733  H16B  U7Y  38  
U7Y  H17A  H12  H  0  0  N  N  N  192.100  206.099  221.302   5.976   2.829  -0.694  H17A  U7Y  39  
U7Y  H17C  H13  H  0  0  N  N  N  192.658  206.464  222.970   6.786   2.184  -2.142  H17C  U7Y  40  
U7Y  H17B  H14  H  0  0  N  N  N  190.942  206.025  222.674   5.096   1.743  -1.796  H17B  U7Y  41  
U7Y  H1    H15  H  0  1  N  N  N  191.495  203.885  237.400  -9.072   0.058  -1.807  H1    U7Y  42  
#   #
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
U7Y  N2   N3    DOUB  Y  N   1  
U7Y  N2   N1    SING  Y  N   2  
U7Y  N3   N4    SING  Y  N   3  
U7Y  N1   C17   SING  N  N   4  
U7Y  N1   C1    SING  Y  N   5  
U7Y  N4   C1    DOUB  Y  N   6  
U7Y  C1   C2    SING  N  N   7  
U7Y  C2   N5    DOUB  Y  N   8  
U7Y  C2   C3    SING  Y  N   9  
U7Y  N5   C6    SING  Y  N  10  
U7Y  C3   C4    DOUB  Y  N  11  
U7Y  C6   C5    DOUB  Y  N  12  
U7Y  C4   C5    SING  Y  N  13  
U7Y  C5   C8    SING  N  N  14  
U7Y  C8   C9    DOUB  Y  N  15  
U7Y  C8   C7    SING  Y  N  16  
U7Y  C9   C10   SING  Y  N  17  
U7Y  F1   C7    SING  N  N  18  
U7Y  C7   C12   DOUB  Y  N  19  
U7Y  C10  C11   DOUB  Y  N  20  
U7Y  C12  C11   SING  Y  N  21  
U7Y  C11  N6    SING  N  N  22  
U7Y  O1   C13   DOUB  N  N  23  
U7Y  N6   C13   SING  N  N  24  
U7Y  N6   C14   SING  N  N  25  
U7Y  C13  O2    SING  N  N  26  
U7Y  C14  C15   SING  N  N  27  
U7Y  O2   C15   SING  N  N  28  
U7Y  C15  C16   SING  N  N  29  
U7Y  C16  O3    SING  N  N  30  
U7Y  C3   H3    SING  N  N  31  
U7Y  C4   H4    SING  N  N  32  
U7Y  C6   H6    SING  N  N  33  
U7Y  C9   H9    SING  N  N  34  
U7Y  C10  H10   SING  N  N  35  
U7Y  C12  H12   SING  N  N  36  
U7Y  C14  H14B  SING  N  N  37  
U7Y  C14  H14A  SING  N  N  38  
U7Y  C15  H15   SING  N  N  39  
U7Y  C16  H16A  SING  N  N  40  
U7Y  C16  H16B  SING  N  N  41  
U7Y  C17  H17A  SING  N  N  42  
U7Y  C17  H17C  SING  N  N  43  
U7Y  C17  H17B  SING  N  N  44  
U7Y  O3   H1    SING  N  N  45  
#   #
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
U7Y  SMILES            ACDLabs               12.01  "c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO)F)n(C)nnn4"  
U7Y  InChI             InChI                 1.03   "InChI=1S/C17H15FN6O3/c1-23-16(20-21-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1"  
U7Y  InChIKey          InChI                 1.03   WFAZKGCKGCUHAN-GFCCVEGCSA-N  
U7Y  SMILES_CANONICAL  CACTVS                3.385  "Cn1nnnc1c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O"  
U7Y  SMILES            CACTVS                3.385  "Cn1nnnc1c2ccc(cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O"  
U7Y  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cn1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO"  
U7Y  SMILES            "OpenEye OEToolkits"  2.0.7  "Cn1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)CO"  
#   #
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
U7Y  "SYSTEMATIC NAME"  ACDLabs               12.01  "(5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one"  
U7Y  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(5~{R})-3-[3-fluoranyl-4-[6-(1-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
U7Y  "Create component"  2020-04-30  RCSB  
U7Y  "Initial release"   2020-06-03  RCSB  
U7Y  "Modify synonyms"   2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     U7Y
_pdbx_chem_comp_synonyms.name        "(5R)-3-{3-fluoro-4-[6-(1-methyl-1H-tetrazol-5-yl)pyridin-3-yl]phenyl}-5-(hydroxymethyl)-1,3-oxazolidin-2-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
