data_KLV
#

_chem_comp.id                                   KLV
_chem_comp.name                                 "4-methylumbelliferyl phosphate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H9 O6 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-05-08
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       256.149
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KLV
_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       4KLV
_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
KLV  C    C    C  0  1  N  N  N  11.165  -4.888  -11.343  -3.577   2.491   0.408  C    KLV   1  
KLV  O    O    O  0  1  N  N  N  15.195  -7.521  -11.537  -4.222  -2.223   0.218  O    KLV   2  
KLV  P    P    P  0  1  N  N  N  15.884   0.471   -8.858   3.192  -0.223   0.205  P    KLV   3  
KLV  C1   C1   C  0  1  N  N  N  12.639  -5.057  -11.168  -3.087   1.081   0.200  C1   KLV   4  
KLV  O1   O1   O  0  1  N  N  N  15.377  -5.362  -10.850  -2.166  -1.525  -0.188  O1   KLV   5  
KLV  C2   C2   C  0  1  N  N  N  13.264  -6.217  -11.444  -3.934   0.025   0.313  C2   KLV   6  
KLV  O2   O2   O  0  1  N  N  N  16.124  -1.043   -9.329   2.244   0.002  -1.077  O2   KLV   7  
KLV  C3   C3   C  0  1  N  N  N  14.683  -6.458  -11.285  -3.452  -1.285   0.114  C3   KLV   8  
KLV  O3   O3   O  0  1  N  N  N  14.979   0.408   -7.666   3.284   1.144   1.051  O3   KLV   9  
KLV  C4   C4   C  0  1  Y  N  N  14.812  -4.138  -10.533  -1.274  -0.520  -0.320  C4   KLV  10  
KLV  O4   O4   O  0  1  N  N  N  15.259   1.213  -10.053   2.625  -1.293   1.056  O4   KLV  11  
KLV  C5   C5   C  0  1  Y  N  N  13.437  -3.950  -10.684  -1.687   0.813  -0.134  C5   KLV  12  
KLV  O5   O5   O  0  1  N  N  N  17.271   0.963   -8.394   4.665  -0.651  -0.285  O5   KLV  13  
KLV  C6   C6   C  0  1  Y  N  N  12.945  -2.684  -10.349  -0.766   1.857  -0.270  C6   KLV  14  
KLV  C7   C7   C  0  1  Y  N  N  13.815  -1.702   -9.899   0.533   1.579  -0.582  C7   KLV  15  
KLV  C8   C8   C  0  1  Y  N  N  15.169  -1.971   -9.772   0.949   0.262  -0.767  C8   KLV  16  
KLV  C9   C9   C  0  1  Y  N  N  15.716  -3.192  -10.093   0.050  -0.784  -0.637  C9   KLV  17  
KLV  H    H    H  0  1  N  N  N  10.876  -3.865  -11.059  -3.921   2.900  -0.542  H    KLV  18  
KLV  HA   HA   H  0  1  N  N  N  10.898  -5.065  -12.395  -4.401   2.489   1.122  HA   KLV  19  
KLV  HB   HB   H  0  1  N  N  N  10.635  -5.609  -10.704  -2.763   3.105   0.794  HB   KLV  20  
KLV  H2   H2   H  0  1  N  N  N  12.659  -7.032  -11.813  -4.974   0.188   0.555  H2   KLV  21  
KLV  HO3  HO3  H  0  1  N  N  N  14.161   0.848   -7.865   3.647   1.890   0.554  HO3  KLV  22  
KLV  HO5  HO5  H  0  1  N  N  N  17.550   1.688   -8.941   5.291  -0.803   0.437  HO5  KLV  23  
KLV  H6   H6   H  0  1  N  N  N  11.890  -2.472  -10.441  -1.082   2.880  -0.128  H6   KLV  24  
KLV  H7   H7   H  0  1  N  N  N  13.436  -0.723   -9.646   1.244   2.386  -0.687  H7   KLV  25  
KLV  H9   H9   H  0  1  N  N  N  16.773  -3.395  -10.007   0.379  -1.802  -0.782  H9   KLV  26  
#   #
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
KLV  C   C1   SING  N  N   1  
KLV  C   H    SING  N  N   2  
KLV  C   HA   SING  N  N   3  
KLV  C   HB   SING  N  N   4  
KLV  O   C3   DOUB  N  N   5  
KLV  O4  P    DOUB  N  N   6  
KLV  O2  P    SING  N  N   7  
KLV  P   O5   SING  N  N   8  
KLV  P   O3   SING  N  N   9  
KLV  C2  C1   DOUB  N  N  10  
KLV  C1  C5   SING  N  N  11  
KLV  C3  O1   SING  N  N  12  
KLV  O1  C4   SING  N  N  13  
KLV  C2  C3   SING  N  N  14  
KLV  C2  H2   SING  N  N  15  
KLV  C8  O2   SING  N  N  16  
KLV  O3  HO3  SING  N  N  17  
KLV  C5  C4   DOUB  Y  N  18  
KLV  C4  C9   SING  Y  N  19  
KLV  C5  C6   SING  Y  N  20  
KLV  O5  HO5  SING  N  N  21  
KLV  C6  C7   DOUB  Y  N  22  
KLV  C6  H6   SING  N  N  23  
KLV  C7  C8   SING  Y  N  24  
KLV  C7  H7   SING  N  N  25  
KLV  C9  C8   DOUB  Y  N  26  
KLV  C9  H9   SING  N  N  27  
#   #
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
KLV  SMILES            ACDLabs               12.01  "O=P(O)(O)Oc2ccc1c(OC(=O)C=C1C)c2"  
KLV  InChI             InChI                 1.03   "InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)"  
KLV  InChIKey          InChI                 1.03   BCHIXGBGRHLSBE-UHFFFAOYSA-N  
KLV  SMILES_CANONICAL  CACTVS                3.370  "CC1=CC(=O)Oc2cc(O[P](O)(O)=O)ccc12"  
KLV  SMILES            CACTVS                3.370  "CC1=CC(=O)Oc2cc(O[P](O)(O)=O)ccc12"  
KLV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CC1=CC(=O)Oc2c1ccc(c2)OP(=O)(O)O"  
KLV  SMILES            "OpenEye OEToolkits"  1.7.6  "CC1=CC(=O)Oc2c1ccc(c2)OP(=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
KLV  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate"  
KLV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "(4-methyl-2-oxidanylidene-chromen-7-yl) dihydrogen phosphate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KLV  "Create component"  2013-05-08  RCSB  
KLV  "Initial release"   2013-05-22  RCSB  
KLV  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KLV
_pdbx_chem_comp_synonyms.name        "4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
