data_JNS # _chem_comp.id JNS _chem_comp.name "5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H12 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-23 _chem_comp.pdbx_modified_date 2014-04-15 _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 268.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JNS _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 4CJU _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 JNS C1 C1 C 0 1 Y N N 9.561 -41.266 11.955 -2.651 -1.192 1.357 C1 JNS 1 JNS C2 C2 C 0 1 Y N N 8.311 -40.906 12.397 -3.928 -1.531 0.944 C2 JNS 2 JNS C3 C3 C 0 1 Y N N 10.084 -42.498 12.279 -2.030 -0.074 0.841 C3 JNS 3 JNS C4 C4 C 0 1 Y N N 11.235 -44.829 10.648 -0.451 -0.528 -1.213 C4 JNS 4 JNS C5 C5 C 0 1 Y N N 7.583 -41.786 13.161 -4.591 -0.753 0.012 C5 JNS 5 JNS C6 C6 C 0 1 Y N N 12.103 -44.539 9.614 0.271 -1.697 -1.080 C6 JNS 6 JNS C7 C7 C 0 1 Y N N 9.361 -43.388 13.046 -2.694 0.717 -0.101 C7 JNS 7 JNS C8 C8 C 0 1 Y N N 11.706 -45.198 11.896 0.060 0.672 -0.721 C8 JNS 8 JNS C9 C9 C 0 1 Y N N 13.068 -45.298 12.132 1.322 0.685 -0.085 C9 JNS 9 JNS C10 C10 C 0 1 Y N N 8.107 -43.017 13.482 -3.983 0.368 -0.513 C10 JNS 10 JNS C11 C11 C 0 1 Y N N 13.448 -44.636 9.864 1.511 -1.695 -0.458 C11 JNS 11 JNS C12 C12 C 0 1 Y N N 13.912 -45.007 11.086 2.042 -0.507 0.042 C12 JNS 12 JNS C14 C14 C 0 1 N N N 9.797 -44.723 13.462 -2.038 1.914 -0.656 C14 JNS 13 JNS C15 C15 C 0 1 N N N 10.772 -45.504 12.974 -0.709 1.917 -0.863 C15 JNS 14 JNS C16 C16 C 0 1 N N N 13.642 -45.693 13.442 1.875 1.944 0.438 C16 JNS 15 JNS C17 C17 C 0 1 N N N 15.572 -44.397 9.886 3.649 -2.054 0.075 C17 JNS 16 JNS O19 O19 O 0 1 N N N 13.083 -46.630 14.077 2.644 2.721 -0.350 O19 JNS 17 JNS O20 O20 O 0 1 N N N 14.664 -45.060 13.822 1.638 2.282 1.581 O20 JNS 18 JNS O21 O21 O 0 1 N N N 14.465 -44.392 8.981 2.397 -2.704 -0.211 O21 JNS 19 JNS O22 O22 O 0 1 N N N 15.281 -45.042 11.130 3.257 -0.772 0.599 O22 JNS 20 JNS H1 H1 H 0 1 N N N 10.136 -40.580 11.351 -2.142 -1.802 2.089 H1 JNS 21 JNS H2 H2 H 0 1 N N N 7.903 -39.938 12.146 -4.409 -2.408 1.352 H2 JNS 22 JNS H3 H3 H 0 1 N N N 11.069 -42.770 11.929 -1.034 0.190 1.165 H3 JNS 23 JNS H5 H5 H 0 1 N N N 6.599 -41.511 13.510 -5.587 -1.025 -0.306 H5 JNS 24 JNS H4 H4 H 0 1 N N N 10.170 -44.767 10.480 -1.414 -0.543 -1.703 H4 JNS 25 JNS H6 H6 H 0 1 N N N 11.735 -44.246 8.642 -0.133 -2.622 -1.464 H6 JNS 26 JNS H10 H10 H 0 1 N N N 7.528 -43.702 14.084 -4.501 0.974 -1.242 H10 JNS 27 JNS H14 H14 H 0 1 N N N 9.248 -45.144 14.291 -2.624 2.788 -0.897 H14 JNS 28 JNS H15 H15 H 0 1 N N N 10.878 -46.475 13.434 -0.207 2.834 -1.133 H15 JNS 29 JNS H19 H19 H 0 1 N N N 13.551 -46.787 14.889 2.984 3.539 0.038 H19 JNS 30 JNS H171 H171 H 0 0 N N N 16.412 -44.922 9.408 4.211 -2.617 0.821 H171 JNS 31 JNS H172 H172 H 0 0 N N N 15.860 -43.355 10.091 4.235 -1.933 -0.836 H172 JNS 32 # 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 JNS C1 C2 SING Y N 1 JNS C1 C3 DOUB Y N 2 JNS C2 C5 DOUB Y N 3 JNS C3 C7 SING Y N 4 JNS C4 C6 SING Y N 5 JNS C4 C8 DOUB Y N 6 JNS C5 C10 SING Y N 7 JNS C6 C11 DOUB Y N 8 JNS C7 C10 DOUB Y N 9 JNS C7 C14 SING N N 10 JNS C8 C9 SING Y N 11 JNS C8 C15 SING N N 12 JNS C9 C12 DOUB Y N 13 JNS C9 C16 SING N N 14 JNS C11 C12 SING Y N 15 JNS C11 O21 SING N N 16 JNS C12 O22 SING N N 17 JNS C14 C15 DOUB N Z 18 JNS C16 O19 SING N N 19 JNS C16 O20 DOUB N N 20 JNS C17 O21 SING N N 21 JNS C17 O22 SING N N 22 JNS C1 H1 SING N N 23 JNS C2 H2 SING N N 24 JNS C3 H3 SING N N 25 JNS C5 H5 SING N N 26 JNS C4 H4 SING N N 27 JNS C6 H6 SING N N 28 JNS C10 H10 SING N N 29 JNS C14 H14 SING N N 30 JNS C15 H15 SING N N 31 JNS O19 H19 SING N N 32 JNS C17 H171 SING N N 33 JNS C17 H172 SING N N 34 # 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 JNS SMILES ACDLabs 12.01 "O=C(O)c1c(ccc2OCOc12)/C=C\c3ccccc3" JNS InChI InChI 1.03 "InChI=1S/C16H12O4/c17-16(18)14-12(7-6-11-4-2-1-3-5-11)8-9-13-15(14)20-10-19-13/h1-9H,10H2,(H,17,18)/b7-6-" JNS InChIKey InChI 1.03 CGGVOIQTCFYBHG-SREVYHEPSA-N JNS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3" JNS SMILES CACTVS 3.385 "OC(=O)c1c2OCOc2ccc1C=Cc3ccccc3" JNS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3" JNS SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C=Cc2ccc3c(c2C(=O)O)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 JNS "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid" JNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JNS "Create component" 2013-12-23 EBI JNS "Initial release" 2014-01-22 RCSB JNS "Other modification" 2014-04-15 EBI #