data_973 # _chem_comp.id 973 _chem_comp.name "(5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H13 Cl O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-06-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 348.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 973 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 973 C1 C1 C 0 1 Y N N 7.154 -14.941 11.429 6.861 -1.617 0.465 C1 973 1 973 C2 C2 C 0 1 Y N N 7.831 -13.754 11.177 5.723 -2.409 0.347 C2 973 2 973 C3 C3 C 0 1 Y N N 7.118 -12.591 10.864 4.500 -1.849 0.119 C3 973 3 973 C4 C4 C 0 1 Y N N 5.698 -12.576 10.793 4.387 -0.461 0.001 C4 973 4 973 C5 C5 C 0 1 Y N N 5.027 -13.809 11.057 5.543 0.349 0.120 C5 973 5 973 C6 C6 C 0 1 Y N N 5.762 -14.968 11.371 6.786 -0.261 0.355 C6 973 6 973 C7 C7 C 0 1 Y N N 3.626 -13.879 11.007 5.424 1.745 0.000 C7 973 7 973 C8 C8 C 0 1 Y N N 2.871 -12.753 10.700 4.213 2.324 -0.228 C8 973 8 973 C9 C9 C 0 1 Y N N 3.502 -11.541 10.440 3.053 1.572 -0.352 C9 973 9 973 C10 C10 C 0 1 Y N N 4.911 -11.420 10.481 3.095 0.184 -0.245 C10 973 10 973 C11 C11 C 0 1 N N N 5.536 -10.105 10.191 1.874 -0.614 -0.376 C11 973 11 973 C12 C12 C 0 1 N N N 4.970 -8.904 10.424 0.656 -0.018 -0.255 C12 973 12 973 C13 C13 C 0 1 N N N 5.490 -7.611 10.112 -0.594 -0.684 -0.229 C13 973 13 973 C14 C14 C 0 1 N N N 4.642 -6.650 10.488 -1.568 0.300 -0.093 C14 973 14 973 C15 C15 C 0 1 N N N 3.506 -7.394 11.074 -0.891 1.542 -0.038 C15 973 15 973 O1 O1 O 0 1 N N N 2.497 -6.893 11.545 -1.417 2.634 0.079 O1 973 16 973 O2 O2 O 0 1 N N N 3.729 -8.744 11.027 0.432 1.313 -0.132 O2 973 17 973 C16 C16 C 0 1 Y N N 4.729 -5.194 10.379 -3.031 0.088 -0.019 C16 973 18 973 C17 C17 C 0 1 Y N N 5.285 -4.578 9.243 -3.727 0.407 1.148 C17 973 19 973 C18 C18 C 0 1 Y N N 5.357 -3.181 9.148 -5.091 0.208 1.210 C18 973 20 973 C19 C19 C 0 1 Y N N 4.868 -2.388 10.189 -5.769 -0.307 0.119 C19 973 21 973 C20 C20 C 0 1 Y N N 4.312 -2.982 11.321 -5.083 -0.626 -1.042 C20 973 22 973 C21 C21 C 0 1 Y N N 4.242 -4.376 11.414 -3.721 -0.425 -1.118 C21 973 23 973 CL1 CL1 CL 0 0 N N N 4.951 -0.671 10.085 -7.485 -0.555 0.205 CL1 973 24 973 O3 O3 O 0 1 N N N 6.707 -7.489 9.510 -0.800 -2.019 -0.320 O3 973 25 973 H1 H1 H 0 1 N N N 7.704 -15.839 11.669 7.817 -2.083 0.650 H1 973 26 973 H2 H2 H 0 1 N N N 8.910 -13.729 11.223 5.809 -3.482 0.438 H2 973 27 973 H3 H3 H 0 1 N N N 7.662 -11.678 10.671 3.624 -2.475 0.029 H3 973 28 973 H6 H6 H 0 1 N N N 5.239 -15.892 11.570 7.677 0.342 0.449 H6 973 29 973 H7 H7 H 0 1 N N N 3.130 -14.817 11.209 6.304 2.365 0.090 H7 973 30 973 H8 H8 H 0 1 N N N 1.794 -12.819 10.663 4.153 3.398 -0.315 H8 973 31 973 H9 H9 H 0 1 N N N 2.904 -10.674 10.202 2.111 2.068 -0.533 H9 973 32 973 H11 H11 H 0 1 N N N 6.525 -10.111 9.758 1.940 -1.674 -0.568 H11 973 33 973 H17 H17 H 0 1 N N N 5.661 -5.188 8.435 -3.199 0.808 2.000 H17 973 34 973 H18 H18 H 0 1 N N N 5.789 -2.719 8.273 -5.630 0.454 2.113 H18 973 35 973 H20 H20 H 0 1 N N N 3.936 -2.367 12.125 -5.617 -1.028 -1.890 H20 973 36 973 H21 H21 H 0 1 N N N 3.808 -4.830 12.293 -3.188 -0.670 -2.025 H21 973 37 973 HO3 HO3 H 0 1 N N N 6.593 -7.461 8.567 0.011 -2.537 -0.410 HO3 973 38 # 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 973 C1 C2 DOUB Y N 1 973 C1 C6 SING Y N 2 973 C1 H1 SING N N 3 973 C2 C3 SING Y N 4 973 C2 H2 SING N N 5 973 C3 C4 DOUB Y N 6 973 C3 H3 SING N N 7 973 C4 C10 SING Y N 8 973 C4 C5 SING Y N 9 973 C5 C7 SING Y N 10 973 C5 C6 DOUB Y N 11 973 C6 H6 SING N N 12 973 C7 C8 DOUB Y N 13 973 C7 H7 SING N N 14 973 C8 C9 SING Y N 15 973 C8 H8 SING N N 16 973 C9 C10 DOUB Y N 17 973 C9 H9 SING N N 18 973 C10 C11 SING N N 19 973 C11 C12 DOUB N Z 20 973 C11 H11 SING N N 21 973 C12 C13 SING N N 22 973 C12 O2 SING N N 23 973 C13 O3 SING N N 24 973 C13 C14 DOUB N N 25 973 C14 C16 SING N N 26 973 C14 C15 SING N N 27 973 C15 O2 SING N N 28 973 C15 O1 DOUB N N 29 973 C16 C17 SING Y N 30 973 C16 C21 DOUB Y N 31 973 C17 C18 DOUB Y N 32 973 C17 H17 SING N N 33 973 C18 C19 SING Y N 34 973 C18 H18 SING N N 35 973 C19 CL1 SING N N 36 973 C19 C20 DOUB Y N 37 973 C20 C21 SING Y N 38 973 C20 H20 SING N N 39 973 C21 H21 SING N N 40 973 O3 HO3 SING N N 41 # 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 973 SMILES ACDLabs 10.04 "O=C2O/C(C(O)=C2c1ccc(Cl)cc1)=C\c4c3ccccc3ccc4" 973 SMILES_CANONICAL CACTVS 3.341 "OC/1=C(C(=O)OC/1=C/c2cccc3ccccc23)c4ccc(Cl)cc4" 973 SMILES CACTVS 3.341 "OC1=C(C(=O)OC1=Cc2cccc3ccccc23)c4ccc(Cl)cc4" 973 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2\C=C/3\C(=C(C(=O)O3)c4ccc(cc4)Cl)O" 973 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)cccc2C=C3C(=C(C(=O)O3)c4ccc(cc4)Cl)O" 973 InChI InChI 1.03 "InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-" 973 InChIKey InChI 1.03 PLGHLEBIWUQEPR-PDGQHHTCSA-N # 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 973 "SYSTEMATIC NAME" ACDLabs 10.04 "(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one" 973 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 973 "Create component" 2007-06-11 RCSB 973 "Modify descriptor" 2011-06-04 RCSB #