data_SH7
#

_chem_comp.id                                   SH7
_chem_comp.name                                 "(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H11 Cl O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-08-07
_chem_comp.pdbx_modified_date                   2020-05-15
_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                       314.720
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SH7
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6SHH
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
SH7  O5   O1   O   0  1  N  N  N   -5.782  -17.787  53.209  -0.765  -1.508   0.543  O5   SH7   1  
SH7  C16  C1   C   0  1  N  N  N   -5.615  -16.621  53.456  -0.453  -0.336   0.451  C16  SH7   2  
SH7  O4   O2   O   0  1  N  N  N   -4.412  -16.000  53.429  -1.398   0.622   0.535  O4   SH7   3  
SH7  C15  C2   C   0  1  N  N  N   -6.685  -15.694  53.850   0.956   0.036   0.253  C15  SH7   4  
SH7  C23  C3   C   0  1  N  N  N   -7.979  -16.253  54.221   1.370   1.447   0.143  C23  SH7   5  
SH7  O6   O3   O   0  1  N  N  N   -8.277  -17.420  54.210   0.596   2.298  -0.252  O6   SH7   6  
SH7  C14  C4   C   0  1  N  N  N   -6.493  -14.357  53.885   1.954  -0.928   0.168  C14  SH7   7  
SH7  C13  C5   C   0  1  Y  N  N   -7.536  -13.460  54.279   3.292  -0.485   0.010  C13  SH7   8  
SH7  C1   C6   C   0  1  Y  N  N   -8.762  -14.010  54.645   3.598   0.883   0.141  C1   SH7   9  
SH7  O1   O4   O   0  1  N  N  N   -8.962  -15.373  54.610   2.635   1.765   0.496  O1   SH7  10  
SH7  C12  C7   C   0  1  Y  N  N   -7.421  -12.067  54.263   4.313  -1.399  -0.286  C12  SH7  11  
SH7  C4   C8   C   0  1  Y  N  N   -8.497  -11.244  54.584   5.589  -0.952  -0.479  C4   SH7  12  
SH7  C3   C9   C   0  1  Y  N  N   -9.690  -11.839  54.975   5.886   0.399  -0.377  C3   SH7  13  
SH7  C2   C10  C   0  1  Y  N  N   -9.834  -13.214  55.005   4.901   1.314  -0.067  C2   SH7  14  
SH7  C5   C11  C   0  1  N  N  N   -8.430   -9.750  54.380   6.684  -1.936  -0.804  C5   SH7  15  
SH7  H2   H2   H   0  1  N  N  N   -5.529  -13.956  53.609   1.718  -1.980   0.221  H2   SH7  16  
SH7  H3   H3   H   0  1  N  N  N   -6.476  -11.619  53.995   4.091  -2.454  -0.361  H3   SH7  17  
SH7  H4   H4   H   0  1  N  N  N  -10.523  -11.214  55.262   6.899   0.738  -0.541  H4   SH7  18  
SH7  H5   H5   H   0  1  N  N  N  -10.771  -13.660  55.305   5.143   2.364   0.013  H5   SH7  19  
SH7  H6   H6   H   0  1  N  N  N   -8.732   -9.506  53.351   6.756  -2.055  -1.885  H6   SH7  20  
SH7  H7   H7   H   0  1  N  N  N   -9.108   -9.253  55.089   7.633  -1.565  -0.416  H7   SH7  21  
SH7  H8   H8   H   0  1  N  N  N   -7.401   -9.402  54.552   6.456  -2.898  -0.347  H8   SH7  22  
SH7  C6   C12  C   0  1  Y  N  N        ?        ?       ?  -2.690   0.209   0.620  C6   SH7  23  
SH7  C7   C13  C   0  1  Y  N  N        ?        ?       ?  -3.185  -0.279   1.821  C7   SH7  24  
SH7  C8   C14  C   0  1  Y  N  N        ?        ?       ?  -4.499  -0.698   1.906  C8   SH7  25  
SH7  C9   C15  C   0  1  Y  N  N        ?        ?       ?  -5.320  -0.633   0.795  C9   SH7  26  
SH7  C10  C16  C   0  1  Y  N  N        ?        ?       ?  -4.829  -0.148  -0.403  C10  SH7  27  
SH7  C11  C17  C   0  1  Y  N  N        ?        ?       ?  -3.516   0.279  -0.491  C11  SH7  28  
SH7  CL1  CL1  CL  0  0  N  N  N        ?        ?       ?  -5.862  -0.068  -1.796  CL1  SH7  29  
SH7  H1   H1   H   0  1  N  N  N        ?        ?       ?  -2.545  -0.331   2.689  H1   SH7  30  
SH7  H9   H9   H   0  1  N  N  N        ?        ?       ?  -4.885  -1.078   2.841  H9   SH7  31  
SH7  H10  H10  H   0  1  N  N  N        ?        ?       ?  -6.346  -0.963   0.864  H10  SH7  32  
SH7  H11  H11  H   0  1  N  N  N        ?        ?       ?  -3.133   0.658  -1.427  H11  SH7  33  
#   #
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
SH7  O5   C16  DOUB  N  N   1  
SH7  O4   C16  SING  N  N   2  
SH7  C16  C15  SING  N  N   3  
SH7  C15  C14  DOUB  N  N   4  
SH7  C15  C23  SING  N  N   5  
SH7  C14  C13  SING  N  N   6  
SH7  O6   C23  DOUB  N  N   7  
SH7  C23  O1   SING  N  N   8  
SH7  C12  C13  DOUB  Y  N   9  
SH7  C12  C4   SING  Y  N  10  
SH7  C13  C1   SING  Y  N  11  
SH7  C5   C4   SING  N  N  12  
SH7  C4   C3   DOUB  Y  N  13  
SH7  O1   C1   SING  N  N  14  
SH7  C1   C2   DOUB  Y  N  15  
SH7  C3   C2   SING  Y  N  16  
SH7  C14  H2   SING  N  N  17  
SH7  C12  H3   SING  N  N  18  
SH7  C3   H4   SING  N  N  19  
SH7  C2   H5   SING  N  N  20  
SH7  C5   H6   SING  N  N  21  
SH7  C5   H7   SING  N  N  22  
SH7  C5   H8   SING  N  N  23  
SH7  O4   C6   SING  N  N  24  
SH7  C6   C7   SING  Y  N  25  
SH7  C7   C8   DOUB  Y  N  26  
SH7  C8   C9   SING  Y  N  27  
SH7  C9   C10  DOUB  Y  N  28  
SH7  C10  C11  SING  Y  N  29  
SH7  C11  C6   DOUB  Y  N  30  
SH7  C10  CL1  SING  N  N  31  
SH7  C7   H1   SING  N  N  32  
SH7  C8   H9   SING  N  N  33  
SH7  C9   H10  SING  N  N  34  
SH7  C11  H11  SING  N  N  35  
#   #
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
SH7  InChI             InChI                 1.03   "InChI=1S/C17H11ClO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3"  
SH7  InChIKey          InChI                 1.03   BZDNWZYKPRTPIF-UHFFFAOYSA-N  
SH7  SMILES_CANONICAL  CACTVS                3.385  "Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3"  
SH7  SMILES            CACTVS                3.385  "Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3"  
SH7  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl"  
SH7  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1ccc2c(c1)C=C(C(=O)O2)C(=O)Oc3cccc(c3)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          SH7
_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       "(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SH7  "Create component"  2019-08-07  PDBE  
SH7  "Initial release"   2020-05-20  RCSB  
##
