data_CP8 # _chem_comp.id CP8 _chem_comp.name "2-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL) ETHYL-4-(4'-ETHOXY [1,1'-BIPHENYL]-4-YL)-4-OXOBUTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CP-271485; (6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-12-10 _chem_comp.pdbx_modified_date 2020-06-17 _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 372.438 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CP8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1UTT _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 CP8 C1 C1 C 0 1 Y N N 120.025 37.511 80.302 0.405 -0.573 3.332 C1 CP8 1 CP8 C2 C2 C 0 1 Y N N 119.635 36.703 79.117 -0.022 0.494 2.572 C2 CP8 2 CP8 N3 N3 N 0 1 N N N 120.553 38.744 79.967 -0.050 -0.691 4.658 N3 CP8 3 CP8 C4 C4 C 0 1 Y N N 119.842 36.965 81.594 1.286 -1.498 2.735 C4 CP8 4 CP8 C5 C5 C 0 1 Y N N 119.080 35.420 79.271 0.407 0.643 1.258 C5 CP8 5 CP8 C6 C6 C 0 1 N N N 119.928 37.442 77.868 -0.970 1.427 3.319 C6 CP8 6 CP8 S7 S7 S 0 1 N N N 121.008 38.754 78.390 -1.068 0.597 4.950 S7 CP8 7 CP8 C8 C8 C 0 1 N N N 121.047 39.692 80.967 0.298 -1.754 5.604 C8 CP8 8 CP8 C9 C9 C 0 1 Y N N 119.280 35.662 81.729 1.708 -1.345 1.437 C9 CP8 9 CP8 C10 C10 C 0 1 Y N N 118.895 34.882 80.583 1.269 -0.269 0.688 C10 CP8 10 CP8 O11 O11 O 0 1 N N N 120.625 40.009 77.813 -2.333 -0.013 5.165 O11 CP8 11 CP8 O12 O12 O 0 1 N N N 122.376 38.345 78.349 -0.386 1.325 5.963 O12 CP8 12 CP8 C13 C13 C 0 1 N N S 118.282 33.501 80.745 1.728 -0.095 -0.736 C13 CP8 13 CP8 C14 C14 C 0 1 N N N 119.257 32.396 80.278 0.756 -0.809 -1.678 C14 CP8 14 CP8 O15 O15 O 0 1 N N N 117.963 33.261 82.112 1.758 1.295 -1.063 O15 CP8 15 CP8 N16 N16 N 0 1 N N N 118.874 31.027 80.713 1.094 -0.476 -3.064 N16 CP8 16 CP8 C17 C17 C 0 1 N N N 117.340 32.011 82.428 2.496 1.422 -2.276 C17 CP8 17 CP8 C18 C18 C 0 1 N N N 119.521 29.894 80.002 0.545 -1.285 -4.154 C18 CP8 18 CP8 C19 C19 C 0 1 N N N 117.966 30.777 81.739 1.898 0.559 -3.351 C19 CP8 19 CP8 C20 C20 C 0 1 Y N N 118.620 29.108 79.053 -0.772 -0.704 -4.596 C20 CP8 20 CP8 O21 O21 O 0 1 N N N 117.650 29.655 82.107 2.150 0.805 -4.511 O21 CP8 21 CP8 C22 C22 C 0 1 Y N N 117.408 29.654 78.535 -0.806 0.249 -5.597 C22 CP8 22 CP8 C23 C23 C 0 1 Y N N 118.988 27.793 78.666 -1.948 -1.128 -4.006 C23 CP8 23 CP8 C24 C24 C 0 1 Y N N 116.588 28.898 77.658 -2.015 0.783 -6.003 C24 CP8 24 CP8 C25 C25 C 0 1 Y N N 118.172 27.037 77.789 -3.157 -0.591 -4.409 C25 CP8 25 CP8 C26 C26 C 0 1 Y N N 116.971 27.590 77.285 -3.190 0.362 -5.409 C26 CP8 26 CP8 H4 H4 H 0 1 N N N 120.131 37.542 82.488 1.636 -2.342 3.310 H4 CP8 27 CP8 H5 H5 H 0 1 N N N 118.789 34.832 78.384 0.062 1.485 0.676 H5 CP8 28 CP8 H6C1 1H6C H 0 0 N N N 119.023 37.785 77.315 -0.546 2.427 3.409 H6C1 CP8 29 CP8 H6C2 2H6C H 0 0 N N N 120.338 36.810 77.046 -1.948 1.459 2.840 H6C2 CP8 30 CP8 H8C1 1H8C H 0 0 N N N 121.473 40.686 80.697 -0.209 -1.577 6.553 H8C1 CP8 31 CP8 H8C2 2H8C H 0 0 N N N 121.806 39.160 81.587 -0.013 -2.717 5.200 H8C2 CP8 32 CP8 H8C3 3H8C H 0 0 N N N 120.224 39.868 81.698 1.376 -1.758 5.764 H8C3 CP8 33 CP8 H9 H9 H 0 1 N N N 119.137 35.241 82.738 2.383 -2.066 1.002 H9 CP8 34 CP8 H13 H13 H 0 1 N N N 117.349 33.443 80.138 2.726 -0.519 -0.852 H13 CP8 35 CP8 H141 1H14 H 0 0 N N N 120.298 32.632 80.600 0.835 -1.887 -1.534 H141 CP8 36 CP8 H142 2H14 H 0 0 N N N 119.388 32.432 79.171 -0.261 -0.486 -1.464 H142 CP8 37 CP8 H171 1H17 H 0 0 N N N 116.247 32.060 82.212 3.528 1.116 -2.100 H171 CP8 38 CP8 H172 2H17 H 0 0 N N N 117.313 31.863 83.533 2.482 2.462 -2.599 H172 CP8 39 CP8 H181 1H18 H 0 0 N N N 119.993 29.203 80.738 1.241 -1.286 -4.992 H181 CP8 40 CP8 H182 2H18 H 0 0 N N N 120.426 30.253 79.458 0.393 -2.307 -3.807 H182 CP8 41 CP8 H22 H22 H 0 1 N N N 117.105 30.676 78.820 0.111 0.577 -6.061 H22 CP8 42 CP8 H23 H23 H 0 1 N N N 119.923 27.354 79.054 -1.922 -1.873 -3.225 H23 CP8 43 CP8 H24 H24 H 0 1 N N N 115.652 29.331 77.268 -2.041 1.528 -6.784 H24 CP8 44 CP8 H25 H25 H 0 1 N N N 118.473 26.016 77.499 -4.075 -0.919 -3.944 H25 CP8 45 CP8 H26 H26 H 0 1 N N N 116.335 27.001 76.603 -4.135 0.780 -5.725 H26 CP8 46 # # 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 CP8 C1 C2 DOUB Y N 1 CP8 C1 N3 SING N N 2 CP8 C1 C4 SING Y N 3 CP8 C2 C5 SING Y N 4 CP8 C2 C6 SING N N 5 CP8 N3 S7 SING N N 6 CP8 N3 C8 SING N N 7 CP8 C4 C9 DOUB Y N 8 CP8 C4 H4 SING N N 9 CP8 C5 C10 DOUB Y N 10 CP8 C5 H5 SING N N 11 CP8 C6 S7 SING N N 12 CP8 C6 H6C1 SING N N 13 CP8 C6 H6C2 SING N N 14 CP8 S7 O11 DOUB N N 15 CP8 S7 O12 DOUB N N 16 CP8 C8 H8C1 SING N N 17 CP8 C8 H8C2 SING N N 18 CP8 C8 H8C3 SING N N 19 CP8 C9 C10 SING Y N 20 CP8 C9 H9 SING N N 21 CP8 C10 C13 SING N N 22 CP8 C13 C14 SING N N 23 CP8 C13 O15 SING N N 24 CP8 C13 H13 SING N N 25 CP8 C14 N16 SING N N 26 CP8 C14 H141 SING N N 27 CP8 C14 H142 SING N N 28 CP8 O15 C17 SING N N 29 CP8 N16 C18 SING N N 30 CP8 N16 C19 SING N N 31 CP8 C17 C19 SING N N 32 CP8 C17 H171 SING N N 33 CP8 C17 H172 SING N N 34 CP8 C18 C20 SING N N 35 CP8 C18 H181 SING N N 36 CP8 C18 H182 SING N N 37 CP8 C19 O21 DOUB N N 38 CP8 C20 C22 DOUB Y N 39 CP8 C20 C23 SING Y N 40 CP8 C22 C24 SING Y N 41 CP8 C22 H22 SING N N 42 CP8 C23 C25 DOUB Y N 43 CP8 C23 H23 SING N N 44 CP8 C24 C26 DOUB Y N 45 CP8 C24 H24 SING N N 46 CP8 C25 C26 SING Y N 47 CP8 C25 H25 SING N N 48 CP8 C26 H26 SING N N 49 # # 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 CP8 SMILES ACDLabs 10.04 "O=C2N(Cc1ccccc1)CC(OC2)c3cc4c(cc3)N(C)S(=O)(=O)C4" CP8 SMILES_CANONICAL CACTVS 3.341 "CN1c2ccc(cc2C[S]1(=O)=O)[C@H]3CN(Cc4ccccc4)C(=O)CO3" CP8 SMILES CACTVS 3.341 "CN1c2ccc(cc2C[S]1(=O)=O)[CH]3CN(Cc4ccccc4)C(=O)CO3" CP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@]1c2ccc(cc2CS1(=O)=O)[C@H]3CN(C(=O)CO3)Cc4ccccc4" CP8 SMILES "OpenEye OEToolkits" 1.5.0 "CN1c2ccc(cc2CS1(=O)=O)C3CN(C(=O)CO3)Cc4ccccc4" CP8 InChI InChI 1.03 "InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1" CP8 InChIKey InChI 1.03 CIUMOGWIMXNXSQ-GOSISDBHSA-N # # 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 CP8 "SYSTEMATIC NAME" ACDLabs 10.04 "(6S)-4-benzyl-6-(1-methyl-2,2-dioxido-1,3-dihydro-2,1-benzisothiazol-5-yl)morpholin-3-one" CP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(6S)-6-[(1R)-1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl]-4-(phenylmethyl)morpholin-3-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 CP8 "Create component" 2003-12-10 EBI CP8 "Modify descriptor" 2011-06-04 RCSB CP8 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 CP8 CP-271485 ? ? 2 CP8 "(6R)-4-BENZYL-6-(1-METHYL-2,2-DIOXIDO-1,3-DIHYDRO-2,1-BENZISOTHIAZOL-5-YL)MORPHOLIN-3-ONE" ? ? ##