data_JQ5
#

_chem_comp.id                                   JQ5
_chem_comp.name                                 "4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H11 O6 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-03-16
_chem_comp.pdbx_modified_date                   2019-09-06
_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                       210.122
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JQ5
_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       6R2C
_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
JQ5  C4   C1   C  0  1  N  N  N   0.163  17.122  -37.164  -2.631  -0.783   0.029  C4   JQ5   1  
JQ5  C1   C2   C  0  1  N  N  N   0.179  17.329  -35.635  -3.963  -0.080  -0.015  C1   JQ5   2  
JQ5  O1   O1   O  0  1  N  N  N   1.151  17.946  -35.130  -4.008   1.125  -0.082  O1   JQ5   3  
JQ5  O3   O2   O  0  1  N  N  N  -0.743  16.865  -34.936  -5.100  -0.793   0.021  O3   JQ5   4  
JQ5  C5   C3   C  0  1  N  N  N   0.901  18.229  -37.924  -1.506   0.252  -0.025  C5   JQ5   5  
JQ5  C6   C4   C  0  1  N  N  N   2.433  18.201  -37.902  -0.174  -0.451   0.019  C6   JQ5   6  
JQ5  O7   O3   O  0  1  N  N  N   3.076  17.195  -37.566  -0.129  -1.656   0.086  O7   JQ5   7  
JQ5  P10  P1   P  0  1  N  N  N   3.172  19.810  -38.417   1.362   0.513  -0.030  P10  JQ5   8  
JQ5  O11  O4   O  0  1  N  N  N   3.747  20.362  -37.157   1.409   1.513   1.231  O11  JQ5   9  
JQ5  O12  O5   O  0  1  N  N  N   4.520  19.400  -39.381   2.624  -0.485   0.030  O12  JQ5  10  
JQ5  C13  C5   C  0  1  N  N  N   5.027  20.209  -40.395   3.976  -0.039  -0.095  C13  JQ5  11  
JQ5  C14  C6   C  0  1  N  N  N   5.613  21.530  -39.802   4.920  -1.239   0.007  C14  JQ5  12  
JQ5  O15  O6   O  0  1  N  N  N   2.304  20.577  -39.350   1.413   1.297  -1.284  O15  JQ5  13  
JQ5  H1   H1   H  0  1  N  N  N  -0.883  17.100  -37.504  -2.553  -1.357   0.953  H1   JQ5  14  
JQ5  H2   H2   H  0  1  N  N  N   0.643  16.159  -37.393  -2.547  -1.456  -0.825  H2   JQ5  15  
JQ5  H3   H3   H  0  1  N  N  N  -0.575  17.057  -34.021  -5.930  -0.298  -0.009  H3   JQ5  16  
JQ5  H4   H4   H  0  1  N  N  N   0.583  19.191  -37.496  -1.584   0.826  -0.949  H4   JQ5  17  
JQ5  H5   H5   H  0  1  N  N  N   0.585  18.173  -38.976  -1.590   0.925   0.829  H5   JQ5  18  
JQ5  H6   H6   H  0  1  N  N  N   3.472  21.265  -37.052   1.379   1.066   2.089  H6   JQ5  19  
JQ5  H7   H7   H  0  1  N  N  N   4.219  20.456  -41.099   4.110   0.448  -1.061  H7   JQ5  20  
JQ5  H8   H8   H  0  1  N  N  N   5.823  19.667  -40.926   4.200   0.668   0.703  H8   JQ5  21  
JQ5  H9   H9   H  0  1  N  N  N   6.008  22.155  -40.617   4.786  -1.726   0.972  H9   JQ5  22  
JQ5  H10  H10  H  0  1  N  N  N   4.820  22.077  -39.272   4.696  -1.946  -0.792  H10  JQ5  23  
JQ5  H11  H11  H  0  1  N  N  N   6.424  21.288  -39.099   5.951  -0.899  -0.089  H11  JQ5  24  
#   #
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
JQ5  C13  C14  SING  N  N   1  
JQ5  C13  O12  SING  N  N   2  
JQ5  O12  P10  SING  N  N   3  
JQ5  O15  P10  DOUB  N  N   4  
JQ5  P10  C6   SING  N  N   5  
JQ5  P10  O11  SING  N  N   6  
JQ5  C5   C6   SING  N  N   7  
JQ5  C5   C4   SING  N  N   8  
JQ5  C6   O7   DOUB  N  N   9  
JQ5  C4   C1   SING  N  N  10  
JQ5  C1   O1   DOUB  N  N  11  
JQ5  C1   O3   SING  N  N  12  
JQ5  C4   H1   SING  N  N  13  
JQ5  C4   H2   SING  N  N  14  
JQ5  O3   H3   SING  N  N  15  
JQ5  C5   H4   SING  N  N  16  
JQ5  C5   H5   SING  N  N  17  
JQ5  O11  H6   SING  N  N  18  
JQ5  C13  H7   SING  N  N  19  
JQ5  C13  H8   SING  N  N  20  
JQ5  C14  H9   SING  N  N  21  
JQ5  C14  H10  SING  N  N  22  
JQ5  C14  H11  SING  N  N  23  
#   #
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
JQ5  InChI             InChI                 1.03   "InChI=1S/C6H11O6P/c1-2-12-13(10,11)6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,10,11)"  
JQ5  InChIKey          InChI                 1.03   YEJCRQSMXRSGOQ-UHFFFAOYSA-N  
JQ5  SMILES_CANONICAL  CACTVS                3.385  "CCO[P](O)(=O)C(=O)CCC(O)=O"  
JQ5  SMILES            CACTVS                3.385  "CCO[P](O)(=O)C(=O)CCC(O)=O"  
JQ5  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCOP(=O)(C(=O)CCC(=O)O)O"  
JQ5  SMILES            "OpenEye OEToolkits"  2.0.7  "CCOP(=O)(C(=O)CCC(=O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          JQ5
_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-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-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
JQ5  "Create component"  2019-03-16  RCSB  
JQ5  "Initial release"   2019-09-11  RCSB  
##
