data_8WB # _chem_comp.id 8WB _chem_comp.name "2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-16 _chem_comp.pdbx_modified_date 2017-10-20 _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 302.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8WB _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 5NFZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8WB CAV C1 C 0 1 N N N 14.334 66.840 42.226 -0.823 -2.855 -0.346 CAV 8WB 1 8WB OAU O1 O 0 1 N N N 15.240 65.827 41.848 -0.902 -1.786 0.599 OAU 8WB 2 8WB CAD C2 C 0 1 Y N N 16.341 66.341 41.285 -1.457 -0.622 0.169 CAD 8WB 3 8WB CAC C3 C 0 1 Y N N 16.273 66.800 39.988 -2.836 -0.461 0.184 CAC 8WB 4 8WB OAS O2 O 0 1 N N N 15.134 66.725 39.250 -3.635 -1.469 0.629 OAS 8WB 5 8WB CAT C4 C 0 1 N N N 14.855 65.382 38.909 -4.009 -1.439 2.008 CAT 8WB 6 8WB CAB C5 C 0 1 Y N N 17.385 67.325 39.388 -3.400 0.731 -0.256 CAB 8WB 7 8WB OAQ O3 O 0 1 N N N 17.201 67.748 38.115 -4.750 0.887 -0.242 OAQ 8WB 8 8WB CAR C6 C 0 1 N N N 18.392 68.141 37.449 -5.264 2.137 -0.707 CAR 8WB 9 8WB CAA C7 C 0 1 Y N N 18.569 67.404 40.108 -2.588 1.762 -0.710 CAA 8WB 10 8WB CAF C8 C 0 1 Y N N 18.620 66.944 41.421 -1.219 1.611 -0.728 CAF 8WB 11 8WB CAE C9 C 0 1 Y N N 17.510 66.391 42.023 -0.641 0.420 -0.284 CAE 8WB 12 8WB CAG C10 C 0 1 N N N 17.592 65.925 43.331 0.829 0.259 -0.297 CAG 8WB 13 8WB CAH C11 C 0 1 N N N 17.107 64.657 43.577 1.518 0.938 0.705 CAH 8WB 14 8WB CAI C12 C 0 1 N N N 17.023 63.888 44.741 2.884 0.978 0.946 CAI 8WB 15 8WB CAJ C13 C 0 1 N N N 17.444 64.170 46.029 3.901 0.350 0.247 CAJ 8WB 16 8WB OAO O4 O 0 1 N N N 17.270 63.259 47.043 5.157 0.567 0.710 OAO 8WB 17 8WB CAP C14 C 0 1 N N N 17.035 61.887 46.771 5.289 1.411 1.855 CAP 8WB 18 8WB CAK C15 C 0 1 N N N 18.057 65.357 46.449 3.799 -0.490 -0.887 CAK 8WB 19 8WB OAN O5 O 0 1 N N N 18.374 65.454 47.637 4.856 -0.926 -1.324 OAN 8WB 20 8WB CAL C16 C 0 1 N N N 18.379 66.458 45.653 2.638 -0.888 -1.578 CAL 8WB 21 8WB CAM C17 C 0 1 N N N 18.187 66.734 44.303 1.341 -0.563 -1.315 CAM 8WB 22 8WB H1 H1 H 0 1 N N N 13.444 66.384 42.684 -0.267 -3.685 0.090 H1 8WB 23 8WB H2 H2 H 0 1 N N N 14.816 67.511 42.952 -1.829 -3.187 -0.604 H2 8WB 24 8WB H3 H3 H 0 1 N N N 14.035 67.415 41.337 -0.313 -2.508 -1.244 H3 8WB 25 8WB H4 H4 H 0 1 N N N 13.932 65.339 38.313 -4.480 -0.483 2.236 H4 8WB 26 8WB H5 H5 H 0 1 N N N 15.690 64.972 38.322 -4.712 -2.248 2.211 H5 8WB 27 8WB H6 H6 H 0 1 N N N 14.727 64.790 39.827 -3.122 -1.565 2.628 H6 8WB 28 8WB H7 H7 H 0 1 N N N 18.150 68.468 36.427 -4.962 2.290 -1.743 H7 8WB 29 8WB H8 H8 H 0 1 N N N 18.862 68.970 37.998 -6.352 2.130 -0.643 H8 8WB 30 8WB H9 H9 H 0 1 N N N 19.086 67.289 37.407 -4.869 2.944 -0.091 H9 8WB 31 8WB H10 H10 H 0 1 N N N 19.452 67.823 39.649 -3.032 2.686 -1.051 H10 8WB 32 8WB H11 H11 H 0 1 N N N 19.543 67.022 41.976 -0.591 2.416 -1.082 H11 8WB 33 8WB H12 H12 H 0 1 N N N 16.716 64.163 42.700 0.906 1.512 1.386 H12 8WB 34 8WB H13 H13 H 0 1 N N N 16.556 62.922 44.616 3.194 1.577 1.789 H13 8WB 35 8WB H14 H14 H 0 1 N N N 16.925 61.338 47.718 4.886 2.398 1.628 H14 8WB 36 8WB H15 H15 H 0 1 N N N 16.114 61.783 46.178 4.740 0.978 2.691 H15 8WB 37 8WB H16 H16 H 0 1 N N N 17.883 61.475 46.205 6.343 1.500 2.121 H16 8WB 38 8WB H17 H17 H 0 1 N N N 18.875 67.252 46.192 2.797 -1.538 -2.425 H17 8WB 39 8WB H18 H18 H 0 1 N N N 18.543 67.695 43.963 0.608 -0.992 -1.982 H18 8WB 40 # 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 8WB CAR OAQ SING N N 1 8WB OAQ CAB SING N N 2 8WB CAT OAS SING N N 3 8WB OAS CAC SING N N 4 8WB CAB CAC DOUB Y N 5 8WB CAB CAA SING Y N 6 8WB CAC CAD SING Y N 7 8WB CAA CAF DOUB Y N 8 8WB CAD OAU SING N N 9 8WB CAD CAE DOUB Y N 10 8WB CAF CAE SING Y N 11 8WB OAU CAV SING N N 12 8WB CAE CAG SING N N 13 8WB CAG CAH DOUB N N 14 8WB CAG CAM SING N N 15 8WB CAH CAI SING N N 16 8WB CAM CAL DOUB N N 17 8WB CAI CAJ DOUB N N 18 8WB CAL CAK SING N N 19 8WB CAJ CAK SING N N 20 8WB CAJ OAO SING N N 21 8WB CAK OAN DOUB N N 22 8WB CAP OAO SING N N 23 8WB CAV H1 SING N N 24 8WB CAV H2 SING N N 25 8WB CAV H3 SING N N 26 8WB CAT H4 SING N N 27 8WB CAT H5 SING N N 28 8WB CAT H6 SING N N 29 8WB CAR H7 SING N N 30 8WB CAR H8 SING N N 31 8WB CAR H9 SING N N 32 8WB CAA H10 SING N N 33 8WB CAF H11 SING N N 34 8WB CAH H12 SING N N 35 8WB CAI H13 SING N N 36 8WB CAP H14 SING N N 37 8WB CAP H15 SING N N 38 8WB CAP H16 SING N N 39 8WB CAL H17 SING N N 40 8WB CAM H18 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 8WB InChI InChI 1.03 "InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3" 8WB InChIKey InChI 1.03 QIMGSZURBOTPMW-UHFFFAOYSA-N 8WB SMILES_CANONICAL CACTVS 3.385 "COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC" 8WB SMILES CACTVS 3.385 "COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC" 8WB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC" 8WB SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC" # 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 8WB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-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 8WB "Create component" 2017-03-16 EBI 8WB "Initial release" 2017-10-25 RCSB #