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 ##