data_Q5G
#

_chem_comp.id                                   Q5G
_chem_comp.name                                 "3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H16 N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-23
_chem_comp.pdbx_modified_date                   2019-11-08
_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                       324.352
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q5G
_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       6UEG
_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
Q5G  C20  C1   C  0  1  N  N  N  -6.027   -0.854  52.093   6.432  -0.332   0.055  C20  Q5G   1  
Q5G  C01  C2   C  0  1  Y  N  N  -8.374   -4.960  45.338  -3.598   3.220   0.019  C01  Q5G   2  
Q5G  C02  C3   C  0  1  Y  N  N  -8.985   -6.171  44.953  -4.808   2.579   0.207  C02  Q5G   3  
Q5G  C03  C4   C  0  1  Y  N  N  -8.712   -7.371  45.630  -4.869   1.198   0.239  C03  Q5G   4  
Q5G  C04  C5   C  0  1  Y  N  N  -7.813   -7.380  46.721  -3.713   0.449   0.081  C04  Q5G   5  
Q5G  C05  C6   C  0  1  Y  N  N  -7.194   -6.172  47.117  -2.495   1.097  -0.106  C05  Q5G   6  
Q5G  C06  C7   C  0  1  Y  N  N  -7.484   -4.968  46.406  -2.440   2.481  -0.138  C06  Q5G   7  
Q5G  N07  N1   N  0  1  N  N  N  -6.272   -6.192  48.257  -1.320   0.342  -0.261  N07  Q5G   8  
Q5G  C08  C8   C  0  1  N  N  N  -6.372   -7.207  49.247  -1.463  -1.100  -0.530  C08  Q5G   9  
Q5G  C09  C9   C  0  1  N  N  R  -7.330   -8.352  48.910  -2.580  -1.632   0.379  C09  Q5G  10  
Q5G  O10  O1   O  0  1  N  N  N  -7.489   -8.612  47.487  -3.782  -0.908   0.105  O10  Q5G  11  
Q5G  C11  C10  C  0  1  N  N  N  -7.052   -9.732  49.535  -2.799  -3.097   0.105  C11  Q5G  12  
Q5G  O12  O2   O  0  1  N  N  N  -7.762  -10.635  49.193  -3.853  -3.476  -0.361  O12  Q5G  13  
Q5G  N13  N2   N  0  1  N  N  N  -5.977   -9.957  50.496  -1.824  -3.987   0.378  N13  Q5G  14  
Q5G  C14  C11  C  0  1  N  N  N  -5.220   -5.141  48.301  -0.104   0.916  -0.168  C14  Q5G  15  
Q5G  O15  O3   O  0  1  N  N  N  -5.140   -4.284  47.434  -0.010   2.116  -0.023  O15  Q5G  16  
Q5G  C16  C12  C  0  1  N  N  N  -4.266   -5.116  49.507   1.138   0.066  -0.244  C16  Q5G  17  
Q5G  S17  S1   S  0  1  N  N  N  -5.214   -4.145  50.754   2.598   1.100   0.059  S17  Q5G  18  
Q5G  C18  C13  C  0  1  N  N  N  -5.551   -2.466  50.096   3.969  -0.080  -0.071  C18  Q5G  19  
Q5G  C19  C14  C  0  1  N  N  N  -5.033   -1.371  51.042   5.293   0.649   0.163  C19  Q5G  20  
Q5G  O21  O4   O  0  1  N  N  N  -7.136   -1.422  52.293   6.208  -1.495  -0.186  O21  Q5G  21  
Q5G  O22  O5   O  0  1  N  N  N  -5.738    0.161  52.781   7.697   0.087   0.220  O22  Q5G  22  
Q5G  H1   H1   H  0  1  N  N  N  -8.594   -4.042  44.812  -3.558   4.299  -0.010  H1   Q5G  23  
Q5G  H2   H2   H  0  1  N  N  N  -9.675   -6.176  44.123  -5.711   3.159   0.331  H2   Q5G  24  
Q5G  H3   H3   H  0  1  N  N  N  -9.189   -8.288  45.317  -5.817   0.702   0.386  H3   Q5G  25  
Q5G  H4   H4   H  0  1  N  N  N  -7.004   -4.048  46.703  -1.495   2.982  -0.289  H4   Q5G  26  
Q5G  H5   H5   H  0  1  N  N  N  -5.370   -7.635  49.399  -1.731  -1.256  -1.575  H5   Q5G  27  
Q5G  H6   H6   H  0  1  N  N  N  -6.716   -6.739  50.181  -0.528  -1.612  -0.308  H6   Q5G  28  
Q5G  H7   H7   H  0  1  N  N  N  -8.315   -8.043  49.289  -2.298  -1.494   1.423  H7   Q5G  29  
Q5G  H8   H8   H  0  1  N  N  N  -5.828  -10.870  50.875  -0.982  -3.684   0.751  H8   Q5G  30  
Q5G  H9   H9   H  0  1  N  N  N  -5.389   -9.198  50.776  -1.965  -4.931   0.201  H9   Q5G  31  
Q5G  H10  H10  H  0  1  N  N  N  -4.059   -6.133  49.870   1.088  -0.720   0.509  H10  Q5G  32  
Q5G  H11  H11  H  0  1  N  N  N  -3.319   -4.618  49.253   1.211  -0.384  -1.234  H11  Q5G  33  
Q5G  H12  H12  H  0  1  N  N  N  -5.054   -2.359  49.121   3.847  -0.863   0.678  H12  Q5G  34  
Q5G  H13  H13  H  0  1  N  N  N  -6.637   -2.344  49.970   3.971  -0.526  -1.066  H13  Q5G  35  
Q5G  H14  H14  H  0  1  N  N  N  -4.160   -1.775  51.576   5.292   1.095   1.158  H14  Q5G  36  
Q5G  H15  H15  H  0  1  N  N  N  -4.722   -0.515  50.425   5.415   1.431  -0.586  H15  Q5G  37  
Q5G  H16  H16  H  0  1  N  N  N  -6.449    0.350  53.382   8.394  -0.578   0.137  H16  Q5G  38  
#   #
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
Q5G  C02  C01  DOUB  Y  N   1  
Q5G  C02  C03  SING  Y  N   2  
Q5G  C01  C06  SING  Y  N   3  
Q5G  C03  C04  DOUB  Y  N   4  
Q5G  C06  C05  DOUB  Y  N   5  
Q5G  C04  C05  SING  Y  N   6  
Q5G  C04  O10  SING  N  N   7  
Q5G  C05  N07  SING  N  N   8  
Q5G  O15  C14  DOUB  N  N   9  
Q5G  O10  C09  SING  N  N  10  
Q5G  N07  C14  SING  N  N  11  
Q5G  N07  C08  SING  N  N  12  
Q5G  C14  C16  SING  N  N  13  
Q5G  C09  C08  SING  N  N  14  
Q5G  C09  C11  SING  N  N  15  
Q5G  O12  C11  DOUB  N  N  16  
Q5G  C16  S17  SING  N  N  17  
Q5G  C11  N13  SING  N  N  18  
Q5G  C18  S17  SING  N  N  19  
Q5G  C18  C19  SING  N  N  20  
Q5G  C19  C20  SING  N  N  21  
Q5G  C20  O21  DOUB  N  N  22  
Q5G  C20  O22  SING  N  N  23  
Q5G  C01  H1   SING  N  N  24  
Q5G  C02  H2   SING  N  N  25  
Q5G  C03  H3   SING  N  N  26  
Q5G  C06  H4   SING  N  N  27  
Q5G  C08  H5   SING  N  N  28  
Q5G  C08  H6   SING  N  N  29  
Q5G  C09  H7   SING  N  N  30  
Q5G  N13  H8   SING  N  N  31  
Q5G  N13  H9   SING  N  N  32  
Q5G  C16  H10  SING  N  N  33  
Q5G  C16  H11  SING  N  N  34  
Q5G  C18  H12  SING  N  N  35  
Q5G  C18  H13  SING  N  N  36  
Q5G  C19  H14  SING  N  N  37  
Q5G  C19  H15  SING  N  N  38  
Q5G  O22  H16  SING  N  N  39  
#   #
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
Q5G  SMILES            ACDLabs               12.01  "C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O"  
Q5G  InChI             InChI                 1.03   "InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1"  
Q5G  InChIKey          InChI                 1.03   SDNYVGUVTOZEQL-LLVKDONJSA-N  
Q5G  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1"  
Q5G  SMILES            CACTVS                3.385  "NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1"  
Q5G  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)N(C[C@@H](O2)C(=O)N)C(=O)CSCCC(=O)O"  
Q5G  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=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
Q5G  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid"  
Q5G  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[2-[(2~{R})-2-aminocarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxidanylidene-ethyl]sulfanylpropanoic 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
Q5G  "Create component"  2019-09-23  RCSB  
Q5G  "Initial release"   2019-11-13  RCSB  
##
