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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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                1.02b CIUMOGWIMXNXSQ-GOSISDBHBO                                                                                                             
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                                                                                         
# 
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 
# 
