data_WP1 # _chem_comp.id WP1 _chem_comp.name 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-07 _chem_comp.pdbx_modified_date 2017-02-17 _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 191.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WP1 _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 5UQ0 _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 WP1 CAG C1 C 0 1 N N N 36.838 25.777 -0.611 -2.161 1.046 -0.290 CAG WP1 1 WP1 CAH C2 C 0 1 N N N 35.508 26.348 -0.286 -2.222 -0.461 0.054 CAH WP1 2 WP1 CAJ C3 C 0 1 N N N 34.412 25.479 -0.927 -2.507 -0.666 1.543 CAJ WP1 3 WP1 CAK C4 C 0 1 N N N 35.326 26.393 1.244 -3.275 -1.169 -0.800 CAK WP1 4 WP1 OAI O1 O 0 1 N N N 35.429 27.697 -0.792 -0.901 -0.917 -0.284 OAI WP1 5 WP1 CAC C5 C 0 1 Y N N 36.625 27.888 -1.573 -0.023 0.112 -0.156 CAC WP1 6 WP1 CAB C6 C 0 1 Y N N 37.441 26.819 -1.511 -0.678 1.337 -0.159 CAB WP1 7 WP1 CAA C7 C 0 1 Y N N 38.608 26.786 -2.145 0.026 2.515 -0.051 CAA WP1 8 WP1 CAF C8 C 0 1 Y N N 38.976 27.893 -2.898 1.408 2.496 0.067 CAF WP1 9 WP1 CAE C9 C 0 1 Y N N 38.128 28.999 -2.977 2.081 1.294 0.077 CAE WP1 10 WP1 CAD C10 C 0 1 Y N N 36.929 28.977 -2.290 1.378 0.094 -0.034 CAD WP1 11 WP1 CAL C11 C 0 1 N N N 36.009 30.188 -2.344 2.102 -1.191 -0.022 CAL WP1 12 WP1 OAN O2 O 0 1 N N N 36.294 31.225 -2.971 1.487 -2.236 -0.119 OAN WP1 13 WP1 NAM N1 N 0 1 N N N 34.876 30.116 -1.615 3.444 -1.207 0.096 NAM WP1 14 WP1 H1 H1 H 0 1 N N N 36.738 24.814 -1.133 -2.505 1.228 -1.308 H1 WP1 15 WP1 H2 H2 H 0 1 N N N 37.443 25.641 0.298 -2.738 1.633 0.425 H2 WP1 16 WP1 H3 H3 H 0 1 N N N 34.481 24.453 -0.535 -3.463 -0.209 1.796 H3 WP1 17 WP1 H4 H4 H 0 1 N N N 33.424 25.898 -0.686 -2.545 -1.734 1.762 H4 WP1 18 WP1 H5 H5 H 0 1 N N N 34.548 25.464 -2.019 -1.715 -0.203 2.132 H5 WP1 19 WP1 H6 H6 H 0 1 N N N 36.115 27.017 1.689 -3.022 -1.059 -1.855 H6 WP1 20 WP1 H7 H7 H 0 1 N N N 34.341 26.821 1.484 -3.300 -2.228 -0.542 H7 WP1 21 WP1 H8 H8 H 0 1 N N N 35.391 25.373 1.651 -4.253 -0.726 -0.613 H8 WP1 22 WP1 H9 H9 H 0 1 N N N 39.253 25.922 -2.077 -0.499 3.458 -0.060 H9 WP1 23 WP1 H10 H10 H 0 1 N N N 39.920 27.898 -3.423 1.956 3.422 0.152 H10 WP1 24 WP1 H11 H11 H 0 1 N N N 38.405 29.860 -3.567 3.157 1.280 0.171 H11 WP1 25 WP1 H12 H12 H 0 1 N N N 34.257 30.900 -1.575 3.934 -0.374 0.173 H12 WP1 26 WP1 H13 H13 H 0 1 N N N 34.656 29.279 -1.115 3.920 -2.052 0.104 H13 WP1 27 # 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 WP1 CAE CAF DOUB Y N 1 WP1 CAE CAD SING Y N 2 WP1 OAN CAL DOUB N N 3 WP1 CAF CAA SING Y N 4 WP1 CAL CAD SING N N 5 WP1 CAL NAM SING N N 6 WP1 CAD CAC DOUB Y N 7 WP1 CAA CAB DOUB Y N 8 WP1 CAC CAB SING Y N 9 WP1 CAC OAI SING N N 10 WP1 CAB CAG SING N N 11 WP1 CAJ CAH SING N N 12 WP1 OAI CAH SING N N 13 WP1 CAG CAH SING N N 14 WP1 CAH CAK SING N N 15 WP1 CAG H1 SING N N 16 WP1 CAG H2 SING N N 17 WP1 CAJ H3 SING N N 18 WP1 CAJ H4 SING N N 19 WP1 CAJ H5 SING N N 20 WP1 CAK H6 SING N N 21 WP1 CAK H7 SING N N 22 WP1 CAK H8 SING N N 23 WP1 CAA H9 SING N N 24 WP1 CAF H10 SING N N 25 WP1 CAE H11 SING N N 26 WP1 NAM H12 SING N N 27 WP1 NAM H13 SING N N 28 # 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 WP1 SMILES ACDLabs 12.01 "C1C(C)(C)Oc2c1cccc2C(N)=O" WP1 InChI InChI 1.03 "InChI=1S/C11H13NO2/c1-11(2)6-7-4-3-5-8(10(12)13)9(7)14-11/h3-5H,6H2,1-2H3,(H2,12,13)" WP1 InChIKey InChI 1.03 XEJUYZUPHDEACN-UHFFFAOYSA-N WP1 SMILES_CANONICAL CACTVS 3.385 "CC1(C)Cc2cccc(C(N)=O)c2O1" WP1 SMILES CACTVS 3.385 "CC1(C)Cc2cccc(C(N)=O)c2O1" WP1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(Cc2cccc(c2O1)C(=O)N)C" WP1 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(Cc2cccc(c2O1)C(=O)N)C" # 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 WP1 "SYSTEMATIC NAME" ACDLabs 12.01 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide WP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,2-dimethyl-3~{H}-1-benzofuran-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WP1 "Create component" 2017-02-07 RCSB WP1 "Initial release" 2017-02-22 RCSB #