data_GTV
#

_chem_comp.id                                   GTV
_chem_comp.name                                 "[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H13 O5 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                       268.202
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GTV
_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       6D18
_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
GTV  C01  C1   C  0  1  N  N  N  24.518  15.641   5.316   5.345   0.858  -0.082  C01  GTV   1  
GTV  C02  C2   C  0  1  Y  N  N  23.398  16.298   6.158   3.857   0.625  -0.036  C02  GTV   2  
GTV  C03  C3   C  0  1  Y  N  N  23.503  16.339   7.487   2.993   1.709   0.021  C03  GTV   3  
GTV  C04  C4   C  0  1  Y  N  N  22.526  16.896   8.248   1.641   1.518   0.063  C04  GTV   4  
GTV  C05  C5   C  0  1  N  N  N  22.787  16.864   9.715   0.710   2.701   0.125  C05  GTV   5  
GTV  C06  C6   C  0  1  Y  N  N  21.374  17.470   7.633   1.124   0.218   0.049  C06  GTV   6  
GTV  C07  C7   C  0  1  N  N  N  20.270  18.129   8.276  -0.322  -0.021   0.093  C07  GTV   7  
GTV  C08  C8   C  0  1  N  N  N  20.167  18.375   9.737  -1.295   1.128   0.154  C08  GTV   8  
GTV  C13  C9   C  0  1  N  N  N  19.261  18.615   7.488  -0.759  -1.306   0.075  C13  GTV   9  
GTV  C14  C10  C  0  1  N  N  N  19.225  18.433   6.155   0.173  -2.364   0.017  C14  GTV  10  
GTV  C17  C11  C  0  1  Y  N  N  21.287  17.416   6.299   1.996  -0.883  -0.009  C17  GTV  11  
GTV  C18  C12  C  0  1  Y  N  N  22.311  16.828   5.541   3.367  -0.664  -0.057  C18  GTV  12  
GTV  O10  O1   O  0  1  N  N  N  19.144  17.389  11.861  -3.380  -0.455   1.166  O10  GTV  13  
GTV  O11  O2   O  0  1  N  N  N  19.574  15.732  10.353  -4.018   1.738  -0.137  O11  GTV  14  
GTV  O12  O3   O  0  1  N  N  N  17.610  17.367  10.136  -3.068  -0.272  -1.332  O12  GTV  15  
GTV  O15  O4   O  0  1  N  N  N  18.384  18.707   5.462  -0.232  -3.512   0.002  O15  GTV  16  
GTV  O16  O5   O  0  1  N  N  N  20.281  17.887   5.593   1.495  -2.137  -0.024  O16  GTV  17  
GTV  P09  P1   P  0  1  N  N  N  19.027  17.164  10.627  -2.991   0.500  -0.072  P09  GTV  18  
GTV  H1   H1   H  0  1  N  N  N  25.269  16.399   5.049   5.740   0.888   0.934  H1   GTV  19  
GTV  H2   H2   H  0  1  N  N  N  24.996  14.842   5.902   5.823   0.048  -0.633  H2   GTV  20  
GTV  H3   H3   H  0  1  N  N  N  24.085  15.215   4.399   5.549   1.806  -0.580  H3   GTV  21  
GTV  H4   H4   H  0  1  N  N  N  24.378  15.923   7.965   3.393   2.713   0.032  H4   GTV  22  
GTV  H5   H5   H  0  1  N  N  N  23.332  17.773  10.011   0.287   2.882  -0.863  H5   GTV  23  
GTV  H6   H6   H  0  1  N  N  N  21.831  16.817  10.257  -0.093   2.496   0.832  H6   GTV  24  
GTV  H7   H7   H  0  1  N  N  N  23.391  15.978   9.961   1.264   3.582   0.449  H7   GTV  25  
GTV  H8   H8   H  0  1  N  N  N  21.172  18.293  10.175  -1.216   1.619   1.124  H8   GTV  26  
GTV  H9   H9   H  0  1  N  N  N  19.782  19.394   9.892  -1.064   1.843  -0.635  H9   GTV  27  
GTV  H10  H10  H  0  1  N  N  N  18.460  19.168   7.956  -1.818  -1.518   0.107  H10  GTV  28  
GTV  H11  H11  H  0  1  N  N  N  22.234  16.797   4.464   4.047  -1.502  -0.106  H11  GTV  29  
GTV  H12  H12  H  0  1  N  N  N  18.301  17.641  12.219  -3.351  -0.014   2.026  H12  GTV  30  
GTV  H13  H13  H  0  1  N  N  N  18.908  15.217   9.913  -4.942   1.477  -0.256  H13  GTV  31  
#   #
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
GTV  C01  C02  SING  N  N   1  
GTV  O15  C14  DOUB  N  N   2  
GTV  C18  C02  DOUB  Y  N   3  
GTV  C18  C17  SING  Y  N   4  
GTV  O16  C14  SING  N  N   5  
GTV  O16  C17  SING  N  N   6  
GTV  C14  C13  SING  N  N   7  
GTV  C02  C03  SING  Y  N   8  
GTV  C17  C06  DOUB  Y  N   9  
GTV  C03  C04  DOUB  Y  N  10  
GTV  C13  C07  DOUB  N  N  11  
GTV  C06  C04  SING  Y  N  12  
GTV  C06  C07  SING  N  N  13  
GTV  C04  C05  SING  N  N  14  
GTV  C07  C08  SING  N  N  15  
GTV  C08  P09  SING  N  N  16  
GTV  O12  P09  DOUB  N  N  17  
GTV  O11  P09  SING  N  N  18  
GTV  P09  O10  SING  N  N  19  
GTV  C01  H1   SING  N  N  20  
GTV  C01  H2   SING  N  N  21  
GTV  C01  H3   SING  N  N  22  
GTV  C03  H4   SING  N  N  23  
GTV  C05  H5   SING  N  N  24  
GTV  C05  H6   SING  N  N  25  
GTV  C05  H7   SING  N  N  26  
GTV  C08  H8   SING  N  N  27  
GTV  C08  H9   SING  N  N  28  
GTV  C13  H10  SING  N  N  29  
GTV  C18  H11  SING  N  N  30  
GTV  O10  H12  SING  N  N  31  
GTV  O11  H13  SING  N  N  32  
#   #
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
GTV  SMILES            ACDLabs               12.01  "Cc2cc(C)c1C(CP(O)(O)=O)=CC(=O)Oc1c2"  
GTV  InChI             InChI                 1.03   "InChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)"  
GTV  InChIKey          InChI                 1.03   APYPWKQCSUQQTA-UHFFFAOYSA-N  
GTV  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O"  
GTV  SMILES            CACTVS                3.385  "Cc1cc(C)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O"  
GTV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C"  
GTV  SMILES            "OpenEye OEToolkits"  2.0.6  "Cc1cc(c2c(c1)OC(=O)C=C2CP(=O)(O)O)C"  
#   #
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
GTV  "SYSTEMATIC NAME"  ACDLabs               12.01  "[(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid"  
GTV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(5,7-dimethyl-2-oxidanylidene-chromen-4-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
GTV  "Create component"  2018-04-17  RCSB  
GTV  "Initial release"   2019-04-17  RCSB  
##
