data_Y21
#

_chem_comp.id                                   Y21
_chem_comp.name                                 "(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H22 F N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-27
_chem_comp.pdbx_modified_date                   2021-05-07
_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                       387.405
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y21
_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       7LHZ
_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
Y21  C1   C1   C  0  1  Y  N  N  86.943  -56.364  59.914   0.796  -1.393  -0.294  C1   Y21   1  
Y21  C2   C2   C  0  1  Y  N  N  86.472  -55.079  59.616   0.929  -0.002  -0.359  C2   Y21   2  
Y21  C3   C3   C  0  1  Y  N  N  86.231  -54.183  60.666  -0.191   0.815  -0.283  C3   Y21   3  
Y21  C12  C4   C  0  1  N  N  S  85.717  -52.307  62.748  -2.422   2.523  -0.082  C12  Y21   4  
Y21  C13  C5   C  0  1  N  N  N  86.416  -54.002  64.364  -3.803   0.529   0.071  C13  Y21   5  
Y21  C14  C6   C  0  1  N  N  N  86.912  -55.353  64.716  -3.974  -0.926   0.127  C14  Y21   6  
Y21  C16  C7   C  0  1  N  N  N  84.941  -52.344  61.409  -1.174   2.884  -0.894  C16  Y21   7  
Y21  C17  C8   C  0  1  N  N  N  86.935  -51.350  62.663  -2.275   3.054   1.345  C17  Y21   8  
Y21  C18  C9   C  0  1  N  N  N  85.623  -55.602  57.364   2.807   0.182  -1.790  C18  Y21   9  
Y21  C19  C10  C  0  1  N  N  N  85.032  -54.569  56.380   4.324   0.083  -1.493  C19  Y21  10  
Y21  C20  C11  C  0  1  N  N  R  86.126  -53.476  56.341   4.325  -0.515  -0.061  C20  Y21  11  
Y21  C21  C12  C  0  1  N  N  N  86.648  -53.410  57.800   3.090   0.142   0.591  C21  Y21  12  
Y21  C22  C13  C  0  1  N  N  N  85.578  -52.120  55.832   5.602  -0.127   0.687  C22  Y21  13  
Y21  C24  C14  C  0  1  N  N  N  84.673  -52.189  54.580   6.385  -1.246   1.375  C24  Y21  14  
Y21  C25  C15  C  0  1  N  N  N  84.055  -51.909  55.970   6.934  -0.599   0.102  C25  Y21  15  
Y21  C26  C16  C  0  1  N  N  N  87.141  -55.723  66.138  -5.316  -1.511   0.261  C26  Y21  16  
Y21  C4   C17  C  0  1  Y  N  N  86.456  -54.559  62.000  -1.456   0.252  -0.139  C4   Y21  17  
Y21  C5   C18  C  0  1  Y  N  N  86.925  -55.842  62.287  -1.582  -1.152  -0.082  C5   Y21  18  
Y21  C6   C19  C  0  1  Y  N  N  87.165  -56.743  61.243  -0.435  -1.962  -0.158  C6   Y21  19  
Y21  C7   C20  C  0  1  N  N  N  87.151  -56.231  63.731  -2.857  -1.743   0.051  C7   Y21  20  
Y21  F8   F1   F  0  1  N  N  N  87.185  -57.243  58.944   1.894  -2.177  -0.372  F8   Y21  21  
Y21  N11  N1   N  0  1  N  N  N  86.206  -53.650  63.068  -2.572   1.063  -0.049  N11  Y21  22  
Y21  N23  N2   N  0  1  N  N  N  86.409  -50.915  56.016   5.577   1.187   1.343  N23  Y21  23  
Y21  N9   N3   N  0  1  N  N  N  86.264  -54.715  58.324   2.194   0.567  -0.501  N9   Y21  24  
Y21  O10  O1   O  0  1  N  N  N  85.764  -52.902  60.383  -0.055   2.168  -0.356  O10  Y21  25  
Y21  O15  O2   O  0  1  N  N  N  86.209  -53.224  65.285  -4.777   1.257   0.134  O15  Y21  26  
Y21  O27  O3   O  0  1  N  N  N  87.857  -56.675  66.412  -5.450  -2.719   0.307  O27  Y21  27  
Y21  O28  O4   O  0  1  N  N  N  86.558  -55.017  67.114  -6.397  -0.710   0.334  O28  Y21  28  
Y21  H1   H1   H  0  1  N  N  N  85.042  -51.953  63.541  -3.301   2.969  -0.548  H1   Y21  29  
Y21  H2   H2   H  0  1  N  N  N  84.651  -51.321  61.127  -1.321   2.602  -1.936  H2   Y21  30  
Y21  H3   H3   H  0  1  N  N  N  84.038  -52.961  61.528  -0.992   3.956  -0.827  H3   Y21  31  
Y21  H4   H4   H  0  1  N  N  N  87.466  -51.344  63.627  -1.395   2.609   1.810  H4   Y21  32  
Y21  H5   H5   H  0  1  N  N  N  87.617  -51.694  61.871  -2.164   4.138   1.320  H5   Y21  33  
Y21  H6   H6   H  0  1  N  N  N  86.586  -50.333  62.431  -3.162   2.793   1.923  H6   Y21  34  
Y21  H7   H7   H  0  1  N  N  N  84.837  -56.211  57.835   2.617   0.946  -2.543  H7   Y21  35  
Y21  H8   H8   H  0  1  N  N  N  86.352  -56.262  56.871   2.420  -0.782  -2.121  H8   Y21  36  
Y21  H9   H9   H  0  1  N  N  N  84.080  -54.165  56.753   4.817  -0.587  -2.196  H9   Y21  37  
Y21  H10  H10  H  0  1  N  N  N  84.877  -55.012  55.385   4.789   1.069  -1.505  H10  Y21  38  
Y21  H11  H11  H  0  1  N  N  N  86.942  -53.806  55.681   4.212  -1.599  -0.096  H11  Y21  39  
Y21  H12  H12  H  0  1  N  N  N  87.739  -53.275  57.827   2.580  -0.580   1.229  H12  Y21  40  
Y21  H13  H13  H  0  1  N  N  N  86.164  -52.597  58.360   3.396   1.008   1.177  H13  Y21  41  
Y21  H14  H14  H  0  1  N  N  N  84.715  -51.390  53.825   6.883  -1.008   2.315  H14  Y21  42  
Y21  H15  H15  H  0  1  N  N  N  84.494  -53.154  54.083   5.991  -2.259   1.296  H15  Y21  43  
Y21  H16  H16  H  0  1  N  N  N  83.657  -50.910  56.204   6.901  -1.187  -0.816  H16  Y21  44  
Y21  H17  H17  H  0  1  N  N  N  83.436  -52.674  56.461   7.792   0.065   0.204  H17  Y21  45  
Y21  H18  H18  H  0  1  N  N  N  87.524  -57.737  61.464  -0.529  -3.037  -0.109  H18  Y21  46  
Y21  H19  H19  H  0  1  N  N  N  87.507  -57.222  63.970  -2.961  -2.817   0.093  H19  Y21  47  
Y21  H20  H20  H  0  1  N  N  N  86.940  -51.001  56.859   6.449   1.372   1.815  H20  Y21  48  
Y21  H21  H21  H  0  1  N  N  N  87.030  -50.817  55.239   5.362   1.918   0.682  H21  Y21  49  
Y21  H23  H23  H  0  1  N  N  N  86.800  -55.382  67.957  -7.258  -1.141   0.422  H23  Y21  50  
#   #
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
Y21  C24  C22  SING  N  N   1  
Y21  C24  C25  SING  N  N   2  
Y21  C22  C25  SING  N  N   3  
Y21  C22  N23  SING  N  N   4  
Y21  C22  C20  SING  N  N   5  
Y21  C20  C19  SING  N  N   6  
Y21  C20  C21  SING  N  N   7  
Y21  C19  C18  SING  N  N   8  
Y21  C18  N9   SING  N  N   9  
Y21  C21  N9   SING  N  N  10  
Y21  N9   C2   SING  N  N  11  
Y21  F8   C1   SING  N  N  12  
Y21  C2   C1   DOUB  Y  N  13  
Y21  C2   C3   SING  Y  N  14  
Y21  C1   C6   SING  Y  N  15  
Y21  O10  C3   SING  N  N  16  
Y21  O10  C16  SING  N  N  17  
Y21  C3   C4   DOUB  Y  N  18  
Y21  C6   C5   DOUB  Y  N  19  
Y21  C16  C12  SING  N  N  20  
Y21  C4   C5   SING  Y  N  21  
Y21  C4   N11  SING  N  N  22  
Y21  C5   C7   SING  N  N  23  
Y21  C17  C12  SING  N  N  24  
Y21  C12  N11  SING  N  N  25  
Y21  N11  C13  SING  N  N  26  
Y21  C7   C14  DOUB  N  N  27  
Y21  C13  C14  SING  N  N  28  
Y21  C13  O15  DOUB  N  N  29  
Y21  C14  C26  SING  N  N  30  
Y21  C26  O27  DOUB  N  N  31  
Y21  C26  O28  SING  N  N  32  
Y21  C12  H1   SING  N  N  33  
Y21  C16  H2   SING  N  N  34  
Y21  C16  H3   SING  N  N  35  
Y21  C17  H4   SING  N  N  36  
Y21  C17  H5   SING  N  N  37  
Y21  C17  H6   SING  N  N  38  
Y21  C18  H7   SING  N  N  39  
Y21  C18  H8   SING  N  N  40  
Y21  C19  H9   SING  N  N  41  
Y21  C19  H10  SING  N  N  42  
Y21  C20  H11  SING  N  N  43  
Y21  C21  H12  SING  N  N  44  
Y21  C21  H13  SING  N  N  45  
Y21  C24  H14  SING  N  N  46  
Y21  C24  H15  SING  N  N  47  
Y21  C25  H16  SING  N  N  48  
Y21  C25  H17  SING  N  N  49  
Y21  C6   H18  SING  N  N  50  
Y21  C7   H19  SING  N  N  51  
Y21  N23  H20  SING  N  N  52  
Y21  N23  H21  SING  N  N  53  
Y21  O28  H23  SING  N  N  54  
#   #
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
Y21  SMILES            ACDLabs               12.01  "c1(cc4c5c(c1N2CCC(C2)C3(CC3)N)OCC(N5C(C(C(=O)O)=C4)=O)C)F"  
Y21  InChI             InChI                 1.03   "InChI=1S/C20H22FN3O4/c1-10-9-28-17-15-11(6-13(19(26)27)18(25)24(10)15)7-14(21)16(17)23-5-2-12(8-23)20(22)3-4-20/h6-7,10,12H,2-5,8-9,22H2,1H3,(H,26,27)/t10-,12+/m0/s1"  
Y21  InChIKey          InChI                 1.03   KUJKUYSIFHKKCZ-CMPLNLGQSA-N  
Y21  SMILES_CANONICAL  CACTVS                3.385  "C[C@H]1COc2c(N3CC[C@H](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25"  
Y21  SMILES            CACTVS                3.385  "C[CH]1COc2c(N3CC[CH](C3)C4(N)CC4)c(F)cc5C=C(C(O)=O)C(=O)N1c25"  
Y21  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]1COc2c3c(cc(c2N4CC[C@H](C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O"  
Y21  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1COc2c3c(cc(c2N4CCC(C4)C5(CC5)N)F)C=C(C(=O)N31)C(=O)O"  
#   #
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
Y21  "SYSTEMATIC NAME"  ACDLabs               12.01  "(3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid"  
Y21  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-6-[(3~{R})-3-(1-azanylcyclopropyl)pyrrolidin-1-yl]-7-fluoranyl-2-methyl-12-oxidanylidene-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,10-tetraene-11-carboxylic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
Y21  "Create component"  2021-01-27  RCSB  
Y21  "Initial release"   2021-05-12  RCSB  
##
