data_6NL # _chem_comp.id 6NL _chem_comp.name "(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2016-06-03 _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 342.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6NL _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 5JVD _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 6NL CAI C1 C 0 1 N N N 16.684 61.277 47.426 7.630 0.019 0.798 CAI 6NL 1 6NL OAH O1 O 0 1 N N N 17.332 62.550 47.461 6.562 0.866 0.368 OAH 6NL 2 6NL CAE C2 C 0 1 Y N N 17.470 63.282 46.293 5.355 0.279 0.162 CAE 6NL 3 6NL CAF C3 C 0 1 Y N N 17.989 64.574 46.342 4.270 1.049 -0.257 CAF 6NL 4 6NL CAA C4 C 0 1 Y N N 18.191 65.314 45.158 3.042 0.455 -0.468 CAA 6NL 5 6NL OAG O2 O 0 1 N N N 18.187 65.130 47.591 4.422 2.385 -0.459 OAG 6NL 6 6NL CAD C5 C 0 1 Y N N 17.311 62.656 45.057 5.205 -1.087 0.364 CAD 6NL 7 6NL CAC C6 C 0 1 Y N N 17.496 63.380 43.874 3.985 -1.689 0.152 CAC 6NL 8 6NL CAB C7 C 0 1 Y N N 17.955 64.698 43.922 2.888 -0.921 -0.259 CAB 6NL 9 6NL CAJ C8 C 0 1 N N N 18.177 65.446 42.671 1.585 -1.560 -0.486 CAJ 6NL 10 6NL CAK C9 C 0 1 N N N 18.856 66.621 42.448 0.447 -0.917 -0.141 CAK 6NL 11 6NL CAM C10 C 0 1 N N N 19.557 67.475 43.488 0.516 0.361 0.655 CAM 6NL 12 6NL CAL C11 C 0 1 N N N 18.893 67.096 41.057 -0.811 -1.445 -0.527 CAL 6NL 13 6NL OAN O3 O 0 1 N N N 19.774 67.884 40.696 -0.875 -2.537 -1.062 OAN 6NL 14 6NL CAO C12 C 0 1 Y N N 17.918 66.636 40.054 -2.044 -0.671 -0.280 CAO 6NL 15 6NL CAT C13 C 0 1 Y N N 16.551 66.491 40.358 -3.239 -1.332 0.016 CAT 6NL 16 6NL CAP C14 C 0 1 Y N N 18.402 66.332 38.777 -2.017 0.725 -0.337 CAP 6NL 17 6NL CAQ C15 C 0 1 Y N N 17.479 65.884 37.836 -3.171 1.449 -0.100 CAQ 6NL 18 6NL OAW O4 O 0 1 N N N 17.711 65.548 36.536 -3.406 2.794 -0.089 OAW 6NL 19 6NL CAX C16 C 0 1 N N N 16.369 65.491 36.015 -4.836 2.934 -0.187 CAX 6NL 20 6NL OAY O5 O 0 1 N N N 15.417 65.289 37.071 -5.340 1.717 0.392 OAY 6NL 21 6NL CAR C17 C 0 1 Y N N 16.127 65.736 38.141 -4.361 0.786 0.196 CAR 6NL 22 6NL CAS C18 C 0 1 Y N N 15.640 66.022 39.409 -4.391 -0.605 0.247 CAS 6NL 23 6NL OAU O6 O 0 1 N N N 14.290 65.844 39.631 -5.554 -1.249 0.535 OAU 6NL 24 6NL CAV C19 C 0 1 N N N 13.792 65.965 40.961 -5.513 -2.677 0.571 CAV 6NL 25 6NL HAK H1 H 0 1 N N N 16.667 60.846 48.438 7.365 -0.447 1.747 HAK 6NL 26 6NL HAJ H2 H 0 1 N N N 15.653 61.400 47.062 7.804 -0.754 0.049 HAJ 6NL 27 6NL HAI H3 H 0 1 N N N 17.233 60.605 46.750 8.535 0.612 0.924 HAI 6NL 28 6NL HAA H4 H 0 1 N N N 18.523 66.341 45.204 2.201 1.051 -0.792 HAA 6NL 29 6NL HAG H5 H 0 1 N N N 18.002 64.481 48.260 4.684 2.620 -1.360 HAG 6NL 30 6NL HAD H6 H 0 1 N N N 17.045 61.610 45.013 6.048 -1.678 0.689 HAD 6NL 31 6NL HAC H7 H 0 1 N N N 17.283 62.918 42.921 3.870 -2.750 0.314 HAC 6NL 32 6NL HAL H8 H 0 1 N N N 17.737 65.001 41.791 1.536 -2.544 -0.930 HAL 6NL 33 6NL HAO H9 H 0 1 N N N 19.453 67.007 44.478 0.620 1.207 -0.024 HAO 6NL 34 6NL HAN H10 H 0 1 N N N 20.624 67.560 43.234 -0.398 0.475 1.239 HAN 6NL 35 6NL HAM H11 H 0 1 N N N 19.103 68.477 43.506 1.374 0.326 1.326 HAM 6NL 36 6NL HAT H12 H 0 1 N N N 16.199 66.748 41.346 -3.262 -2.411 0.065 HAT 6NL 37 6NL HAP H13 H 0 1 N N N 19.448 66.440 38.531 -1.095 1.238 -0.566 HAP 6NL 38 6NL HAY H14 H 0 1 N N N 16.142 66.437 35.501 -5.176 3.799 0.383 HAY 6NL 39 6NL HAZ H15 H 0 1 N N N 16.295 64.658 35.300 -5.142 3.018 -1.230 HAZ 6NL 40 6NL HAV H16 H 0 1 N N N 12.705 65.795 40.963 -5.201 -3.056 -0.402 HAV 6NL 41 6NL HAW H17 H 0 1 N N N 14.281 65.219 41.605 -4.802 -3.001 1.332 HAW 6NL 42 6NL HAX H18 H 0 1 N N N 14.006 66.974 41.342 -6.503 -3.063 0.811 HAX 6NL 43 # 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 6NL CAX OAW SING N N 1 6NL CAX OAY SING N N 2 6NL OAW CAQ SING N N 3 6NL OAY CAR SING N N 4 6NL CAQ CAR DOUB Y N 5 6NL CAQ CAP SING Y N 6 6NL CAR CAS SING Y N 7 6NL CAP CAO DOUB Y N 8 6NL CAS OAU SING N N 9 6NL CAS CAT DOUB Y N 10 6NL OAU CAV SING N N 11 6NL CAO CAT SING Y N 12 6NL CAO CAL SING N N 13 6NL OAN CAL DOUB N N 14 6NL CAL CAK SING N N 15 6NL CAK CAJ DOUB N E 16 6NL CAK CAM SING N N 17 6NL CAJ CAB SING N N 18 6NL CAC CAB DOUB Y N 19 6NL CAC CAD SING Y N 20 6NL CAB CAA SING Y N 21 6NL CAD CAE DOUB Y N 22 6NL CAA CAF DOUB Y N 23 6NL CAE CAF SING Y N 24 6NL CAE OAH SING N N 25 6NL CAF OAG SING N N 26 6NL CAI OAH SING N N 27 6NL CAI HAK SING N N 28 6NL CAI HAJ SING N N 29 6NL CAI HAI SING N N 30 6NL CAA HAA SING N N 31 6NL OAG HAG SING N N 32 6NL CAD HAD SING N N 33 6NL CAC HAC SING N N 34 6NL CAJ HAL SING N N 35 6NL CAM HAO SING N N 36 6NL CAM HAN SING N N 37 6NL CAM HAM SING N N 38 6NL CAT HAT SING N N 39 6NL CAP HAP SING N N 40 6NL CAX HAY SING N N 41 6NL CAX HAZ SING N N 42 6NL CAV HAV SING N N 43 6NL CAV HAW SING N N 44 6NL CAV HAX SING N N 45 # 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 6NL SMILES ACDLabs 12.01 "COc1c(O)cc(cc1)[C@H]=C(C)C(=O)c2cc(c3c(c2)OCO3)OC" 6NL InChI InChI 1.03 "InChI=1S/C19H18O6/c1-11(6-12-4-5-15(22-2)14(20)7-12)18(21)13-8-16(23-3)19-17(9-13)24-10-25-19/h4-9,20H,10H2,1-3H3/b11-6+" 6NL InChIKey InChI 1.03 IYAYDNORGNGYOF-IZZDOVSWSA-N 6NL SMILES_CANONICAL CACTVS 3.385 "COc1ccc(\C=C(/C)C(=O)c2cc(OC)c3OCOc3c2)cc1O" 6NL SMILES CACTVS 3.385 "COc1ccc(C=C(C)C(=O)c2cc(OC)c3OCOc3c2)cc1O" 6NL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C/C(=C\c1ccc(c(c1)O)OC)/C(=O)c2cc3c(c(c2)OC)OCO3" 6NL SMILES "OpenEye OEToolkits" 2.0.4 "CC(=Cc1ccc(c(c1)O)OC)C(=O)c2cc3c(c(c2)OC)OCO3" # 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 6NL "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one" 6NL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(~{E})-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxy-3-oxidanyl-phenyl)-2-methyl-prop-2-en-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 6NL "Create component" 2016-05-11 EBI 6NL "Initial release" 2016-06-08 RCSB #