data_CW4 # _chem_comp.id CW4 _chem_comp.name "(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-05 _chem_comp.pdbx_modified_date 2017-12-22 _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 268.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CW4 _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 6B7F _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 CW4 C1 C1 C 0 1 Y N N 29.144 123.684 165.809 1.898 2.936 0.568 C1 CW4 1 CW4 C2 C2 C 0 1 Y N N 29.977 124.790 165.604 3.046 2.454 -0.034 C2 CW4 2 CW4 C3 C3 C 0 1 Y N N 29.772 125.968 166.340 3.131 1.125 -0.396 C3 CW4 3 CW4 C12 C4 C 0 1 N N N 25.364 126.834 169.798 -1.039 -2.526 0.758 C12 CW4 4 CW4 C13 C5 C 0 1 N N N 25.353 126.811 167.301 1.022 -1.850 1.998 C13 CW4 5 CW4 C15 C6 C 0 1 Y N N 28.511 124.863 170.213 -1.063 -0.102 -1.678 C15 CW4 6 CW4 C17 C7 C 0 1 Y N N 27.552 123.839 171.899 -3.150 0.396 -1.427 C17 CW4 7 CW4 C18 C8 C 0 1 Y N N 26.658 124.024 170.886 -2.602 0.346 -0.180 C18 CW4 8 CW4 C19 C9 C 0 1 N N N 25.241 123.564 171.009 -3.294 0.588 1.097 C19 CW4 9 CW4 C20 C10 C 0 1 N N N 24.276 123.542 170.073 -4.557 1.001 1.100 C20 CW4 10 CW4 C10 C11 C 0 1 N N R 26.780 125.097 168.544 -0.276 -0.146 0.710 C10 CW4 11 CW4 C4 C12 C 0 1 Y N N 28.112 123.792 166.755 0.826 2.095 0.810 C4 CW4 12 CW4 C5 C13 C 0 1 Y N N 27.903 124.966 167.494 0.895 0.764 0.448 C5 CW4 13 CW4 C6 C14 C 0 1 Y N N 28.743 126.059 167.279 2.055 0.273 -0.152 C6 CW4 14 CW4 C7 C15 C 0 1 N N N 28.491 127.317 168.079 2.132 -1.158 -0.525 C7 CW4 15 CW4 C9 C16 C 0 1 N N N 26.250 126.567 168.550 0.183 -1.606 0.742 C9 CW4 16 CW4 N14 N1 N 0 1 Y N N 27.272 124.664 169.869 -1.273 0.025 -0.350 N14 CW4 17 CW4 N16 N2 N 0 1 Y N N 28.747 124.420 171.363 -2.183 0.123 -2.310 N16 CW4 18 CW4 O11 O1 O 0 1 N N N 29.377 128.142 168.249 3.175 -1.663 -0.889 O11 CW4 19 CW4 O8 O2 O 0 1 N N N 27.293 127.581 168.620 0.986 -1.881 -0.442 O8 CW4 20 CW4 H1 H1 H 0 1 N N N 29.291 122.770 165.253 1.838 3.976 0.855 H1 CW4 21 CW4 H2 H2 H 0 1 N N N 30.777 124.737 164.880 3.877 3.119 -0.221 H2 CW4 22 CW4 H3 H3 H 0 1 N N N 30.420 126.816 166.177 4.027 0.746 -0.867 H3 CW4 23 CW4 H4 H4 H 0 1 N N N 25.957 126.674 170.710 -1.640 -2.316 1.643 H4 CW4 24 CW4 H5 H5 H 0 1 N N N 25.001 127.872 169.775 -1.637 -2.352 -0.137 H5 CW4 25 CW4 H6 H6 H 0 1 N N N 24.506 126.145 169.793 -0.711 -3.565 0.780 H6 CW4 26 CW4 H7 H7 H 0 1 N N N 24.983 127.847 167.311 0.422 -1.639 2.883 H7 CW4 27 CW4 H8 H8 H 0 1 N N N 25.942 126.641 166.388 1.349 -2.889 2.020 H8 CW4 28 CW4 H9 H9 H 0 1 N N N 24.500 126.117 167.321 1.894 -1.195 1.986 H9 CW4 29 CW4 H10 H10 H 0 1 N N N 29.245 125.349 169.587 -0.119 -0.347 -2.143 H10 CW4 30 CW4 H11 H11 H 0 1 N N N 27.398 123.373 172.861 -4.180 0.621 -1.661 H11 CW4 31 CW4 H12 H12 H 0 1 N N N 24.953 123.199 171.984 -2.775 0.430 2.031 H12 CW4 32 CW4 H13 H13 H 0 1 N N N 23.291 123.176 170.322 -5.103 1.078 0.171 H13 CW4 33 CW4 H14 H14 H 0 1 N N N 24.486 123.891 169.073 -5.039 1.260 2.032 H14 CW4 34 CW4 H15 H15 H 0 1 N N N 25.951 124.441 168.240 -0.722 0.113 1.670 H15 CW4 35 CW4 H16 H16 H 0 1 N N N 27.460 122.947 166.918 -0.065 2.479 1.284 H16 CW4 36 # 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 CW4 C2 C1 DOUB Y N 1 CW4 C2 C3 SING Y N 2 CW4 C1 C4 SING Y N 3 CW4 C3 C6 DOUB Y N 4 CW4 C4 C5 DOUB Y N 5 CW4 C6 C5 SING Y N 6 CW4 C6 C7 SING N N 7 CW4 C13 C9 SING N N 8 CW4 C5 C10 SING N N 9 CW4 C7 O11 DOUB N N 10 CW4 C7 O8 SING N N 11 CW4 C10 C9 SING N N 12 CW4 C10 N14 SING N N 13 CW4 C9 O8 SING N N 14 CW4 C9 C12 SING N N 15 CW4 N14 C15 SING Y N 16 CW4 N14 C18 SING Y N 17 CW4 C20 C19 DOUB N N 18 CW4 C15 N16 DOUB Y N 19 CW4 C18 C19 SING N N 20 CW4 C18 C17 DOUB Y N 21 CW4 N16 C17 SING Y N 22 CW4 C1 H1 SING N N 23 CW4 C2 H2 SING N N 24 CW4 C3 H3 SING N N 25 CW4 C12 H4 SING N N 26 CW4 C12 H5 SING N N 27 CW4 C12 H6 SING N N 28 CW4 C13 H7 SING N N 29 CW4 C13 H8 SING N N 30 CW4 C13 H9 SING N N 31 CW4 C15 H10 SING N N 32 CW4 C17 H11 SING N N 33 CW4 C19 H12 SING N N 34 CW4 C20 H13 SING N N 35 CW4 C20 H14 SING N N 36 CW4 C10 H15 SING N N 37 CW4 C4 H16 SING N N 38 # 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 CW4 SMILES ACDLabs 12.01 "c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3[C@H]=C" CW4 InChI InChI 1.03 "InChI=1S/C16H16N2O2/c1-4-11-9-17-10-18(11)14-12-7-5-6-8-13(12)15(19)20-16(14,2)3/h4-10,14H,1H2,2-3H3/t14-/m1/s1" CW4 InChIKey InChI 1.03 OENGIJBYVFYSCZ-CQSZACIVSA-N CW4 SMILES_CANONICAL CACTVS 3.385 "CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C=C" CW4 SMILES CACTVS 3.385 "CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C=C" CW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1([C@@H](c2ccccc2C(=O)O1)n3cncc3C=C)C" CW4 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(c2ccccc2C(=O)O1)n3cncc3C=C)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 CW4 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-4-(5-ethenyl-1H-imidazol-1-yl)-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one" CW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R})-4-(5-ethenylimidazol-1-yl)-3,3-dimethyl-4~{H}-isochromen-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 CW4 "Create component" 2017-10-05 RCSB CW4 "Other modification" 2017-11-14 RCSB CW4 "Initial release" 2017-12-27 RCSB #