data_J1O
#

_chem_comp.id                                   J1O
_chem_comp.name                                 "4-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H20 N O8 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-19
_chem_comp.pdbx_modified_date                   2021-11-19
_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                       313.241
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    J1O
_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       7EDZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
J1O  OAH  O1   O  0  1  N  N  N  53.437  -6.170  25.202  -2.195  -2.702   0.841  OAH  J1O   1  
J1O  PAT  P1   P  0  1  N  N  N  53.505  -7.630  24.512  -3.355  -1.790   0.197  PAT  J1O   2  
J1O  OAI  O2   O  0  1  N  N  N  53.076  -8.604  25.654  -4.208  -2.666  -0.851  OAI  J1O   3  
J1O  OAE  O3   O  0  1  N  N  N  54.769  -7.738  23.780  -4.247  -1.297   1.269  OAE  J1O   4  
J1O  OAO  O4   O  0  1  N  N  N  52.197  -7.646  23.593  -2.691  -0.538  -0.567  OAO  J1O   5  
J1O  CAM  C1   C  0  1  N  N  N  52.075  -6.779  22.400  -1.957   0.486   0.109  CAM  J1O   6  
J1O  CAS  C2   C  0  1  N  N  N  50.627  -6.331  22.158  -1.467   1.518  -0.908  CAS  J1O   7  
J1O  CAA  C3   C  0  1  N  N  N  50.072  -5.619  23.462  -0.560   0.833  -1.933  CAA  J1O   8  
J1O  CAB  C4   C  0  1  N  N  N  49.740  -7.581  21.927  -2.668   2.139  -1.625  CAB  J1O   9  
J1O  CAR  C5   C  0  1  N  N  R  50.618  -5.532  20.872  -0.682   2.614  -0.185  CAR  J1O  10  
J1O  OAG  O5   O  0  1  N  N  N  51.344  -6.096  19.822  -1.561   3.342   0.675  OAG  J1O  11  
J1O  CAQ  C6   C  0  1  N  N  N  49.350  -4.983  20.526   0.417   1.988   0.634  CAQ  J1O  12  
J1O  OAD  O6   O  0  1  N  N  N  48.592  -5.617  19.799   0.366   2.022   1.845  OAD  J1O  13  
J1O  NAN  N1   N  0  1  N  N  N  49.019  -3.775  21.072   1.458   1.389   0.021  NAN  J1O  14  
J1O  CAK  C7   C  0  1  N  N  N  47.731  -3.176  20.888   2.476   0.696   0.814  CAK  J1O  15  
J1O  CAJ  C8   C  0  1  N  N  N  46.859  -3.640  22.091   3.537   0.109  -0.119  CAJ  J1O  16  
J1O  CAL  C9   C  0  1  N  N  N  45.434  -3.145  21.922   4.600  -0.614   0.710  CAL  J1O  17  
J1O  CAP  C10  C  0  1  N  N  N  44.761  -2.619  23.222   5.646  -1.192  -0.209  CAP  J1O  18  
J1O  OAF  O7   O  0  1  N  N  N  44.809  -1.357  23.290   5.550  -1.041  -1.404  OAF  J1O  19  
J1O  OAC  O8   O  0  1  N  N  N  44.194  -3.421  24.067   6.683  -1.875   0.300  OAC  J1O  20  
J1O  H1   H1   H  0  1  N  N  N  54.226  -5.683  24.993  -1.572  -3.060   0.194  H1   J1O  21  
J1O  H2   H2   H  0  1  N  N  N  53.754  -9.256  25.786  -4.637  -3.439  -0.459  H2   J1O  22  
J1O  H3   H3   H  0  1  N  N  N  52.426  -7.336  21.519  -2.603   0.974   0.839  H3   J1O  23  
J1O  H4   H4   H  0  1  N  N  N  52.703  -5.887  22.544  -1.102   0.044   0.619  H4   J1O  24  
J1O  H5   H5   H  0  1  N  N  N  50.138  -6.311  24.315  -1.147   0.132  -2.526  H5   J1O  25  
J1O  H6   H6   H  0  1  N  N  N  50.671  -4.720  23.672  -0.120   1.585  -2.589  H6   J1O  26  
J1O  H7   H7   H  0  1  N  N  N  49.022  -5.331  23.304   0.233   0.295  -1.414  H7   J1O  27  
J1O  H8   H8   H  0  1  N  N  N  49.720  -8.191  22.842  -3.282   2.679  -0.904  H8   J1O  28  
J1O  H9   H9   H  0  1  N  N  N  48.717  -7.263  21.676  -2.316   2.830  -2.391  H9   J1O  29  
J1O  H10  H10  H  0  1  N  N  N  50.153  -8.176  21.099  -3.260   1.351  -2.089  H10  J1O  30  
J1O  H11  H11  H  0  1  N  N  N  51.209  -4.645  21.143  -0.246   3.293  -0.918  H11  J1O  31  
J1O  H12  H12  H  0  1  N  N  N  50.758  -6.291  19.100  -1.985   2.799   1.354  H12  J1O  32  
J1O  H13  H13  H  0  1  N  N  N  49.701  -3.291  21.620   1.532   1.417  -0.946  H13  J1O  33  
J1O  H14  H14  H  0  1  N  N  N  47.818  -2.079  20.881   2.945   1.402   1.500  H14  J1O  34  
J1O  H15  H15  H  0  1  N  N  N  47.285  -3.514  19.941   2.008  -0.107   1.383  H15  J1O  35  
J1O  H16  H16  H  0  1  N  N  N  46.859  -4.739  22.139   3.068  -0.596  -0.804  H16  J1O  36  
J1O  H17  H17  H  0  1  N  N  N  47.278  -3.232  23.023   4.005   0.913  -0.688  H17  J1O  37  
J1O  H18  H18  H  0  1  N  N  N  45.442  -2.327  21.187   5.069   0.091   1.395  H18  J1O  38  
J1O  H19  H19  H  0  1  N  N  N  44.827  -3.978  21.537   4.133  -1.418   1.279  H19  J1O  39  
J1O  H20  H20  H  0  1  N  N  N  43.804  -2.916  24.771   7.328  -2.227  -0.329  H20  J1O  40  
#   #
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
J1O  OAD  CAQ  DOUB  N  N   1  
J1O  OAG  CAR  SING  N  N   2  
J1O  CAQ  CAR  SING  N  N   3  
J1O  CAQ  NAN  SING  N  N   4  
J1O  CAR  CAS  SING  N  N   5  
J1O  CAK  NAN  SING  N  N   6  
J1O  CAK  CAJ  SING  N  N   7  
J1O  CAL  CAJ  SING  N  N   8  
J1O  CAL  CAP  SING  N  N   9  
J1O  CAB  CAS  SING  N  N  10  
J1O  CAS  CAM  SING  N  N  11  
J1O  CAS  CAA  SING  N  N  12  
J1O  CAM  OAO  SING  N  N  13  
J1O  CAP  OAF  DOUB  N  N  14  
J1O  CAP  OAC  SING  N  N  15  
J1O  OAO  PAT  SING  N  N  16  
J1O  OAE  PAT  DOUB  N  N  17  
J1O  PAT  OAH  SING  N  N  18  
J1O  PAT  OAI  SING  N  N  19  
J1O  OAH  H1   SING  N  N  20  
J1O  OAI  H2   SING  N  N  21  
J1O  CAM  H3   SING  N  N  22  
J1O  CAM  H4   SING  N  N  23  
J1O  CAA  H5   SING  N  N  24  
J1O  CAA  H6   SING  N  N  25  
J1O  CAA  H7   SING  N  N  26  
J1O  CAB  H8   SING  N  N  27  
J1O  CAB  H9   SING  N  N  28  
J1O  CAB  H10  SING  N  N  29  
J1O  CAR  H11  SING  N  N  30  
J1O  OAG  H12  SING  N  N  31  
J1O  NAN  H13  SING  N  N  32  
J1O  CAK  H14  SING  N  N  33  
J1O  CAK  H15  SING  N  N  34  
J1O  CAJ  H16  SING  N  N  35  
J1O  CAJ  H17  SING  N  N  36  
J1O  CAL  H18  SING  N  N  37  
J1O  CAL  H19  SING  N  N  38  
J1O  OAC  H20  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
J1O  InChI             InChI                 1.03   "InChI=1S/C10H20NO8P/c1-10(2,6-19-20(16,17)18)8(14)9(15)11-5-3-4-7(12)13/h8,14H,3-6H2,1-2H3,(H,11,15)(H,12,13)(H2,16,17,18)/t8-/m0/s1"  
J1O  InChIKey          InChI                 1.03   PLUYTYOYZMZCNI-QMMMGPOBSA-N  
J1O  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCCC(O)=O"  
J1O  SMILES            CACTVS                3.385  "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCCC(O)=O"  
J1O  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCCC(=O)O)O"  
J1O  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(COP(=O)(O)O)C(C(=O)NCCCC(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          J1O
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]butanoic 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
J1O  "Create component"  2021-03-19  PDBJ  
J1O  "Initial release"   2021-11-24  RCSB  
##
