data_VKE
#

_chem_comp.id                                   VKE
_chem_comp.name                                 "[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H9 O7 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-04-17
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       284.159
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VKE
_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       6D17
_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
VKE  C05  C1   C  0  1  N  N  N  20.171  18.121   9.800  -1.516   1.272   0.006  C05  VKE   1  
VKE  C06  C2   C  0  1  N  N  N  19.967  17.904   8.328  -0.762  -0.033   0.001  C06  VKE   2  
VKE  C07  C3   C  0  1  N  N  N  19.047  18.598   7.631  -1.422  -1.220  -0.033  C07  VKE   3  
VKE  C08  C4   C  0  1  N  N  N  18.872  18.432   6.288  -0.694  -2.427  -0.038  C08  VKE   4  
VKE  C11  C5   C  0  1  Y  N  N  20.713  17.139   6.221   1.365  -1.296   0.018  C11  VKE   5  
VKE  C12  C6   C  0  1  Y  N  N  21.640  16.512   5.392   2.751  -1.331   0.039  C12  VKE   6  
VKE  C13  C7   C  0  1  Y  N  N  22.758  15.954   5.972   3.475  -0.152   0.070  C13  VKE   7  
VKE  C15  C8   C  0  1  N  N  N  24.739  14.993   6.401   4.986   1.452  -0.295  C15  VKE   8  
VKE  C17  C9   C  0  1  Y  N  N  22.956  16.048   7.301   2.816   1.084   0.079  C17  VKE   9  
VKE  C18  C10  C  0  1  Y  N  N  22.009  16.668   8.137   1.439   1.134   0.056  C18  VKE  10  
VKE  C19  C11  C  0  1  Y  N  N  20.884  17.225   7.550   0.701  -0.055   0.025  C19  VKE  11  
VKE  O01  O1   O  0  1  N  N  N  17.650  17.284  10.207  -3.622   0.080  -1.202  O01  VKE  12  
VKE  O03  O2   O  0  1  N  N  N  19.136  17.227  12.028  -3.748   0.186   1.316  O03  VKE  13  
VKE  O04  O3   O  0  1  N  N  N  19.441  15.611  10.460  -4.110   2.329  -0.164  O04  VKE  14  
VKE  O09  O4   O  0  1  N  N  N  18.038  18.918   5.682  -1.297  -3.484  -0.068  O09  VKE  15  
VKE  O10  O5   O  0  1  N  N  N  19.672  17.667   5.643   0.648  -2.441  -0.011  O10  VKE  16  
VKE  O14  O6   O  0  1  N  N  N  23.837  15.257   5.386   4.820   0.076   0.095  O14  VKE  17  
VKE  O16  O7   O  0  1  N  N  N  24.142  15.378   7.603   3.754   2.076   0.110  O16  VKE  18  
VKE  P02  P1   P  0  1  N  N  N  18.995  17.018  10.734  -3.308   0.938  -0.038  P02  VKE  19  
VKE  H1   H1   H  0  1  N  N  N  21.207  17.871  10.071  -1.273   1.829   0.911  H1   VKE  20  
VKE  H2   H2   H  0  1  N  N  N  19.970  19.173  10.051  -1.234   1.858  -0.868  H2   VKE  21  
VKE  H3   H3   H  0  1  N  N  N  18.426  19.311   8.153  -2.502  -1.239  -0.056  H3   VKE  22  
VKE  H4   H4   H  0  1  N  N  N  21.487  16.465   4.324   3.267  -2.280   0.033  H4   VKE  23  
VKE  H5   H5   H  0  1  N  N  N  24.973  13.919   6.425   5.832   1.898   0.229  H5   VKE  24  
VKE  H6   H6   H  0  1  N  N  N  22.155  16.709   9.206   0.932   2.087   0.063  H6   VKE  25  
VKE  H7   H7   H  0  1  N  N  N  18.310  17.522  12.393  -3.571   0.692   2.122  H7   VKE  26  
VKE  H8   H8   H  0  1  N  N  N  18.758  15.148   9.989  -5.071   2.227  -0.193  H8   VKE  27  
VKE  H9   H9   H  0  1  N  N  N  25.664  15.566   6.240   5.120   1.533  -1.374  H9   VKE  28  
#   #
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
VKE  O14  C13  SING  N  N   1  
VKE  O14  C15  SING  N  N   2  
VKE  C12  C13  DOUB  Y  N   3  
VKE  C12  C11  SING  Y  N   4  
VKE  O10  C11  SING  N  N   5  
VKE  O10  C08  SING  N  N   6  
VKE  O09  C08  DOUB  N  N   7  
VKE  C13  C17  SING  Y  N   8  
VKE  C11  C19  DOUB  Y  N   9  
VKE  C08  C07  SING  N  N  10  
VKE  C15  O16  SING  N  N  11  
VKE  C17  O16  SING  N  N  12  
VKE  C17  C18  DOUB  Y  N  13  
VKE  C19  C18  SING  Y  N  14  
VKE  C19  C06  SING  N  N  15  
VKE  C07  C06  DOUB  N  N  16  
VKE  C06  C05  SING  N  N  17  
VKE  C05  P02  SING  N  N  18  
VKE  O01  P02  DOUB  N  N  19  
VKE  O04  P02  SING  N  N  20  
VKE  P02  O03  SING  N  N  21  
VKE  C05  H1   SING  N  N  22  
VKE  C05  H2   SING  N  N  23  
VKE  C07  H3   SING  N  N  24  
VKE  C12  H4   SING  N  N  25  
VKE  C15  H5   SING  N  N  26  
VKE  C18  H6   SING  N  N  27  
VKE  O03  H7   SING  N  N  28  
VKE  O04  H8   SING  N  N  29  
VKE  C15  H9   SING  N  N  30  
#   #
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
VKE  SMILES            ACDLabs               12.01  "C(P(=O)(O)O)C1=CC(=O)Oc2c1cc3c(c2)OCO3"  
VKE  InChI             InChI                 1.03   "InChI=1S/C11H9O7P/c12-11-1-6(4-19(13,14)15)7-2-9-10(17-5-16-9)3-8(7)18-11/h1-3H,4-5H2,(H2,13,14,15)"  
VKE  InChIKey          InChI                 1.03   RMWCNOJRLBGOBW-UHFFFAOYSA-N  
VKE  SMILES_CANONICAL  CACTVS                3.385  "O[P](O)(=O)CC1=CC(=O)Oc2cc3OCOc3cc12"  
VKE  SMILES            CACTVS                3.385  "O[P](O)(=O)CC1=CC(=O)Oc2cc3OCOc3cc12"  
VKE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(O)O"  
VKE  SMILES            "OpenEye OEToolkits"  2.0.6  "c1c2c(cc3c1OCO3)OC(=O)C=C2CP(=O)(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
VKE  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid"  
VKE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(6-oxidanylidene-[1,3]dioxolo[4,5-g]chromen-8-yl)methylphosphonic 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
VKE  "Create component"  2018-04-17  RCSB  
VKE  "Initial release"   2019-04-17  RCSB  
##
