data_1LG
# 
_chem_comp.id                                    1LG 
_chem_comp.name                                  2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO-BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 Cl2 N3 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-15 
_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                        500.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1LG 
_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        2AM1 
_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 
1LG C4   C4   C  0 1 N N N 11.568 46.453 55.381 -6.402 2.354  -0.187 C4   1LG 1  
1LG C5   C5   C  0 1 Y N N 14.670 44.841 53.822 -3.245 0.140  -0.056 C5   1LG 2  
1LG C6   C6   C  0 1 N N N 14.368 45.421 56.187 -3.389 2.538  -0.568 C6   1LG 3  
1LG C8   C8   C  0 1 N N N 10.955 46.154 52.426 -7.303 -0.455 0.555  C8   1LG 4  
1LG C13  C13  C  0 1 N N N 16.572 43.739 52.874 -1.310 -1.222 0.025  C13  1LG 5  
1LG C17  C17  C  0 1 Y N N 18.342 42.317 54.108 0.740  -2.635 0.115  C17  1LG 6  
1LG C22  C22  C  0 1 Y N N 20.691 42.510 53.339 2.894  -1.696 -0.355 C22  1LG 7  
1LG C28  C28  C  0 1 N N N 23.407 43.385 49.531 5.637  0.599  0.408  C28  1LG 8  
1LG C1   C1   C  0 1 Y N N 12.564 45.846 54.401 -5.438 1.184  -0.035 C1   1LG 9  
1LG C2   C2   C  0 1 Y N N 13.906 45.352 54.815 -4.001 1.291  -0.221 C2   1LG 10 
1LG C3   C3   C  0 1 Y N N 12.274 45.712 53.050 -5.885 -0.048 0.296  C3   1LG 11 
1LG S7   S7   S  0 1 Y N N 13.706 44.974 52.351 -4.431 -1.056 0.354  S7   1LG 12 
1LG C9   C9   C  0 1 N N N 10.103 46.340 54.891 -7.818 1.804  -0.368 C9   1LG 13 
1LG N10  N10  N  0 1 N N N 15.932 44.328 53.917 -1.873 -0.016 -0.181 N10  1LG 14 
1LG N11  N11  N  0 1 N N N 14.737 45.469 57.283 -2.903 3.527  -0.843 N11  1LG 15 
1LG C12  C12  C  0 1 N N N 9.965  46.850 53.421 -8.141 0.816  0.756  C12  1LG 16 
1LG C14  C14  C  0 1 Y N N 17.955 43.262 53.086 0.152  -1.387 -0.109 C14  1LG 17 
1LG O15  O15  O  0 1 N N N 16.051 43.629 51.745 -2.004 -2.175 0.321  O15  1LG 18 
1LG C16  C16  C  0 1 Y N N 18.926 43.792 52.217 0.953  -0.295 -0.449 C16  1LG 19 
1LG C18  C18  C  0 1 Y N N 20.271 43.433 52.330 2.316  -0.455 -0.573 C18  1LG 20 
1LG C19  C19  C  0 1 Y N N 19.722 41.952 54.228 2.107  -2.782 -0.012 C19  1LG 21 
1LG CL20 CL20 CL 0 0 N N N 17.192 41.623 55.202 -0.245 -3.998 0.546  CL20 1LG 22 
1LG S21  S21  S  0 1 N N N 21.462 44.165 51.155 3.327  0.921  -1.008 S21  1LG 23 
1LG N23  N23  N  0 1 N N N 22.391 42.851 50.471 4.315  1.237  0.282  N23  1LG 24 
1LG O24  O24  O  0 1 N N N 22.351 45.041 51.871 4.182  0.459  -2.045 O24  1LG 25 
1LG O25  O25  O  0 1 N N N 20.771 44.886 50.130 2.447  2.032  -1.102 O25  1LG 26 
1LG CL26 CL26 CL 0 0 N N N 22.377 42.070 53.487 4.612  -1.889 -0.514 CL26 1LG 27 
1LG C27  C27  C  0 1 N N N 21.489 41.918 49.751 3.909  2.172  1.345  C27  1LG 28 
1LG C29  C29  C  0 1 N N N 22.317 40.751 49.159 5.076  3.119  1.626  C29  1LG 29 
1LG C30  C30  C  0 1 N N N 24.235 42.225 48.922 6.659  1.683  0.764  C30  1LG 30 
1LG O31  O31  O  0 1 N N N 23.739 40.941 49.377 6.242  2.363  1.947  O31  1LG 31 
1LG H41  1H4  H  0 1 N N N 11.806 47.522 55.480 -6.125 2.944  -1.060 H41  1LG 32 
1LG H42  2H4  H  0 1 N N N 11.656 45.921 56.340 -6.364 2.978  0.706  H42  1LG 33 
1LG H81  1H8  H  0 1 N N N 10.454 45.242 52.069 -7.685 -1.016 -0.297 H81  1LG 34 
1LG H82  2H8  H  0 1 N N N 11.186 46.871 51.624 -7.350 -1.071 1.453  H82  1LG 35 
1LG H281 1H28 H  0 0 N N N 24.082 44.060 50.077 5.609  -0.154 1.196  H281 1LG 36 
1LG H282 2H28 H  0 0 N N N 22.900 43.932 48.722 5.911  0.131  -0.538 H282 1LG 37 
1LG H91  1H9  H  0 1 N N N 9.466  46.960 55.540 -7.889 1.294  -1.329 H91  1LG 38 
1LG H92  2H9  H  0 1 N N N 9.791  45.286 54.935 -8.532 2.627  -0.344 H92  1LG 39 
1LG H10  H10  H  0 1 N N N 16.407 44.389 54.795 -1.319 0.745  -0.418 H10  1LG 40 
1LG H121 1H12 H  0 0 N N N 8.944  46.612 53.087 -9.201 0.563  0.727  H121 1LG 41 
1LG H122 2H12 H  0 0 N N N 10.172 47.930 53.412 -7.898 1.266  1.719  H122 1LG 42 
1LG H16  H16  H  0 1 N N N 18.626 44.489 51.449 0.504  0.673  -0.620 H16  1LG 43 
1LG H19  H19  H  0 1 N N N 20.030 41.254 54.992 2.564  -3.746 0.156  H19  1LG 44 
1LG H271 1H27 H  0 0 N N N 20.980 42.456 48.937 3.040  2.744  1.022  H271 1LG 45 
1LG H272 2H27 H  0 0 N N N 20.741 41.518 50.451 3.667  1.610  2.248  H272 1LG 46 
1LG H291 1H29 H  0 0 N N N 22.136 40.714 48.075 4.823  3.770  2.462  H291 1LG 47 
1LG H292 2H29 H  0 0 N N N 22.006 39.814 49.645 5.268  3.725  0.740  H292 1LG 48 
1LG H301 1H30 H  0 0 N N N 25.281 42.332 49.244 7.633  1.223  0.934  H301 1LG 49 
1LG H302 2H30 H  0 0 N N N 24.161 42.269 47.825 6.734  2.396  -0.057 H302 1LG 50 
# 
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 
1LG C4  C1   SING N N 1  
1LG C4  C9   SING N N 2  
1LG C4  H41  SING N N 3  
1LG C4  H42  SING N N 4  
1LG C5  C2   DOUB Y N 5  
1LG C5  S7   SING Y N 6  
1LG C5  N10  SING N N 7  
1LG C6  C2   SING N N 8  
1LG C6  N11  TRIP N N 9  
1LG C8  C3   SING N N 10 
1LG C8  C12  SING N N 11 
1LG C8  H81  SING N N 12 
1LG C8  H82  SING N N 13 
1LG C13 N10  SING N N 14 
1LG C13 C14  SING N N 15 
1LG C13 O15  DOUB N N 16 
1LG C17 C14  DOUB Y N 17 
1LG C17 C19  SING Y N 18 
1LG C17 CL20 SING N N 19 
1LG C22 C18  SING Y N 20 
1LG C22 C19  DOUB Y N 21 
1LG C22 CL26 SING N N 22 
1LG C28 N23  SING N N 23 
1LG C28 C30  SING N N 24 
1LG C28 H281 SING N N 25 
1LG C28 H282 SING N N 26 
1LG C1  C2   SING Y N 27 
1LG C1  C3   DOUB Y N 28 
1LG C3  S7   SING Y N 29 
1LG C9  C12  SING N N 30 
1LG C9  H91  SING N N 31 
1LG C9  H92  SING N N 32 
1LG N10 H10  SING N N 33 
1LG C12 H121 SING N N 34 
1LG C12 H122 SING N N 35 
1LG C14 C16  SING Y N 36 
1LG C16 C18  DOUB Y N 37 
1LG C16 H16  SING N N 38 
1LG C18 S21  SING N N 39 
1LG C19 H19  SING N N 40 
1LG S21 N23  SING N N 41 
1LG S21 O24  DOUB N N 42 
1LG S21 O25  DOUB N N 43 
1LG N23 C27  SING N N 44 
1LG C27 C29  SING N N 45 
1LG C27 H271 SING N N 46 
1LG C27 H272 SING N N 47 
1LG C29 O31  SING N N 48 
1LG C29 H291 SING N N 49 
1LG C29 H292 SING N N 50 
1LG C30 O31  SING N N 51 
1LG C30 H301 SING N N 52 
1LG C30 H302 SING N N 53 
# 
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 
1LG SMILES           ACDLabs              10.04 O=S(=O)(N1CCOCC1)c2cc(c(Cl)cc2Cl)C(=O)Nc3sc4c(c3C#N)CCCC4                                                                                              
1LG InChI            InChI                1.02b InChI=1/C20H19Cl2N3O4S2/c21-15-10-16(22)18(31(27,28)25-5-7-29-8-6-25)9-13(15)19(26)24-20-14(11-23)12-3-1-2-4-17(12)30-20/h9-10H,1-8H2,(H,24,26)/f/h24H 
1LG InChIKey         InChI                1.02b JMCVGASJAJMFPN-LQFNOIFHCL                                                                                                                              
1LG SMILES_CANONICAL CACTVS               3.341 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4                                                                                              
1LG SMILES           CACTVS               3.341 Clc1cc(Cl)c(cc1C(=O)Nc2sc3CCCCc3c2C#N)[S](=O)(=O)N4CCOCC4                                                                                              
1LG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#N                                                                                          
1LG SMILES           "OpenEye OEToolkits" 1.5.0 c1c(c(cc(c1S(=O)(=O)N2CCOCC2)Cl)Cl)C(=O)Nc3c(c4c(s3)CCCC4)C#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 
1LG "SYSTEMATIC NAME" ACDLabs              10.04 2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(morpholin-4-ylsulfonyl)benzamide 
1LG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,4-dichloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-morpholin-4-ylsulfonyl-benzamide  
# 
