data_7LI
# 
_chem_comp.id                                    7LI 
_chem_comp.name                                  "(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-22 
_chem_comp.pdbx_modified_date                    2012-07-06 
_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                        361.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7LI 
_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        4DTK 
_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 
7LI C    C    C 0 1 N N N 22.797 -40.153 -3.715 3.907  3.157  -1.115 C    7LI 1  
7LI N    N    N 0 1 N N N 19.333 -37.164 -2.537 1.318  -0.993 -0.193 N    7LI 2  
7LI O    O    O 0 1 N N N 20.733 -39.453 -2.909 3.043  1.173  -0.038 O    7LI 3  
7LI S    S    S 0 1 N N N 17.784 -36.807 2.651  -3.604 1.115  -0.238 S    7LI 4  
7LI C1   C1   C 0 1 N N N 21.465 -40.649 -3.277 3.898  2.302  0.154  C1   7LI 5  
7LI N1   N1   N 0 1 N N N 16.311 -37.316 -4.742 3.686  -3.332 1.509  N1   7LI 6  
7LI O1   O1   O 0 1 N N N 17.034 -33.939 0.201  -3.708 -2.567 0.466  O1   7LI 7  
7LI C2   C2   C 0 1 N N N 20.696 -41.292 -4.384 5.319  1.820  0.455  C2   7LI 8  
7LI N2   N2   N 0 1 N N N 16.278 -34.759 2.228  -5.100 -0.885 0.024  N2   7LI 9  
7LI O2   O2   O 0 1 N N N 15.805 -35.897 4.167  -6.276 1.015  -0.441 O2   7LI 10 
7LI C3   C3   C 0 1 Y N N 20.630 -39.026 -1.598 1.715  1.358  0.187  C3   7LI 11 
7LI C4   C4   C 0 1 Y N N 21.181 -39.701 -0.513 1.234  2.621  0.486  C4   7LI 12 
7LI C5   C5   C 0 1 Y N N 20.985 -39.217 0.769  -0.119 2.821  0.717  C5   7LI 13 
7LI C6   C6   C 0 1 Y N N 20.247 -38.065 0.971  -1.000 1.765  0.653  C6   7LI 14 
7LI C7   C7   C 0 1 Y N N 19.701 -37.359 -0.109 -0.531 0.479  0.352  C7   7LI 15 
7LI C8   C8   C 0 1 Y N N 19.899 -37.845 -1.411 0.839  0.279  0.112  C8   7LI 16 
7LI C9   C9   C 0 1 N N N 20.140 -36.208 -3.307 1.886  -1.031 -1.546 C9   7LI 17 
7LI C10  C10  C 0 1 N N N 19.351 -35.149 -4.047 2.268  -2.470 -1.901 C10  7LI 18 
7LI C11  C11  C 0 1 N N N 18.233 -35.786 -4.861 3.290  -2.986 -0.884 C11  7LI 19 
7LI C12  C12  C 0 1 N N R 17.369 -36.651 -3.958 2.691  -2.891 0.522  C12  7LI 20 
7LI C13  C13  C 0 1 N N N 18.170 -37.715 -3.243 2.297  -1.440 0.806  C13  7LI 21 
7LI C14  C14  C 0 1 N N N 18.761 -36.257 0.102  -1.465 -0.650 0.283  C14  7LI 22 
7LI C15  C15  C 0 1 N N N 18.023 -35.923 1.173  -2.795 -0.422 0.127  C15  7LI 23 
7LI C16  C16  C 0 1 N N N 17.094 -34.772 1.110  -3.893 -1.389 0.222  C16  7LI 24 
7LI C17  C17  C 0 1 N N N 16.467 -35.736 3.161  -5.234 0.420  -0.240 C17  7LI 25 
7LI H    H    H 0 1 N N N 23.425 -41.004 -4.016 4.559  4.018  -0.968 H    7LI 26 
7LI HA   HA   H 0 1 N N N 22.671 -39.471 -4.569 4.274  2.562  -1.951 HA   7LI 27 
7LI HB   HB   H 0 1 N N N 23.280 -39.617 -2.885 2.895  3.499  -1.329 HB   7LI 28 
7LI H1   H1   H 0 1 N N N 21.565 -41.336 -2.423 3.532  2.897  0.990  H1   7LI 29 
7LI HN1  HN1  H 0 1 N N N 15.751 -37.881 -4.136 3.965  -4.286 1.340  HN1  7LI 30 
7LI HN1A HN1A H 0 0 N N N 15.735 -36.625 -5.179 4.486  -2.717 1.515  HN1A 7LI 31 
7LI H2   H2   H 0 1 N N N 19.724 -41.638 -4.003 5.971  2.681  0.602  H2   7LI 32 
7LI H2A  H2A  H 0 1 N N N 20.535 -40.562 -5.191 5.313  1.211  1.359  H2A  7LI 33 
7LI H2B  H2B  H 0 1 N N N 21.263 -42.150 -4.774 5.686  1.225  -0.382 H2B  7LI 34 
7LI HN2  HN2  H 0 1 N N N 15.575 -34.058 2.348  -5.882 -1.458 0.069  HN2  7LI 35 
7LI H4   H4   H 0 1 N N N 21.759 -40.599 -0.671 1.916  3.457  0.539  H4   7LI 36 
7LI H5   H5   H 0 1 N N N 21.409 -39.740 1.613  -0.483 3.810  0.949  H5   7LI 37 
7LI H6   H6   H 0 1 N N N 20.089 -37.704 1.977  -2.052 1.927  0.835  H6   7LI 38 
7LI H9   H9   H 0 1 N N N 20.822 -35.699 -2.610 1.148  -0.665 -2.260 H9   7LI 39 
7LI H9A  H9A  H 0 1 N N N 20.726 -36.774 -4.046 2.773  -0.399 -1.586 H9A  7LI 40 
7LI H10  H10  H 0 1 N N N 18.915 -34.449 -3.320 1.379  -3.099 -1.875 H10  7LI 41 
7LI H10A H10A H 0 0 N N N 20.025 -34.603 -4.723 2.704  -2.495 -2.900 H10A 7LI 42 
7LI H11  H11  H 0 1 N N N 17.614 -34.997 -5.312 3.532  -4.025 -1.107 H11  7LI 43 
7LI H11A H11A H 0 0 N N N 18.669 -36.409 -5.656 4.194  -2.381 -0.937 H11A 7LI 44 
7LI H12  H12  H 0 1 N N N 16.900 -36.003 -3.203 1.809  -3.528 0.586  H12  7LI 45 
7LI H13  H13  H 0 1 N N N 18.522 -38.449 -3.983 3.182  -0.807 0.756  H13  7LI 46 
7LI H13A H13A H 0 0 N N N 17.518 -38.216 -2.512 1.857  -1.372 1.801  H13A 7LI 47 
7LI H14  H14  H 0 1 N N N 18.641 -35.601 -0.748 -1.096 -1.662 0.356  H14  7LI 48 
# 
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 
7LI C   C1   SING N N 1  
7LI N   C8   SING N N 2  
7LI N   C9   SING N N 3  
7LI N   C13  SING N N 4  
7LI O   C1   SING N N 5  
7LI O   C3   SING N N 6  
7LI S   C15  SING N N 7  
7LI S   C17  SING N N 8  
7LI C1  C2   SING N N 9  
7LI N1  C12  SING N N 10 
7LI O1  C16  DOUB N N 11 
7LI N2  C16  SING N N 12 
7LI N2  C17  SING N N 13 
7LI O2  C17  DOUB N N 14 
7LI C3  C4   DOUB Y N 15 
7LI C3  C8   SING Y N 16 
7LI C4  C5   SING Y N 17 
7LI C5  C6   DOUB Y N 18 
7LI C6  C7   SING Y N 19 
7LI C7  C8   DOUB Y N 20 
7LI C7  C14  SING N N 21 
7LI C9  C10  SING N N 22 
7LI C10 C11  SING N N 23 
7LI C11 C12  SING N N 24 
7LI C12 C13  SING N N 25 
7LI C14 C15  DOUB N Z 26 
7LI C15 C16  SING N N 27 
7LI C   H    SING N N 28 
7LI C   HA   SING N N 29 
7LI C   HB   SING N N 30 
7LI C1  H1   SING N N 31 
7LI N1  HN1  SING N N 32 
7LI N1  HN1A SING N N 33 
7LI C2  H2   SING N N 34 
7LI C2  H2A  SING N N 35 
7LI C2  H2B  SING N N 36 
7LI N2  HN2  SING N N 37 
7LI C4  H4   SING N N 38 
7LI C5  H5   SING N N 39 
7LI C6  H6   SING N N 40 
7LI C9  H9   SING N N 41 
7LI C9  H9A  SING N N 42 
7LI C10 H10  SING N N 43 
7LI C10 H10A SING N N 44 
7LI C11 H11  SING N N 45 
7LI C11 H11A SING N N 46 
7LI C12 H12  SING N N 47 
7LI C13 H13  SING N N 48 
7LI C13 H13A SING N N 49 
7LI C14 H14  SING N N 50 
# 
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 
7LI SMILES           ACDLabs              12.01 "O=C1C(\SC(=O)N1)=C\c2cccc(OC(C)C)c2N3CCCC(N)C3"                                                                                                                      
7LI InChI            InChI                1.03  "InChI=1S/C18H23N3O3S/c1-11(2)24-14-7-3-5-12(9-15-17(22)20-18(23)25-15)16(14)21-8-4-6-13(19)10-21/h3,5,7,9,11,13H,4,6,8,10,19H2,1-2H3,(H,20,22,23)/b15-9-/t13-/m1/s1" 
7LI InChIKey         InChI                1.03  ULMRMVZQMKZWKJ-MLJKTZRHSA-N                                                                                                                                           
7LI SMILES_CANONICAL CACTVS               3.370 "CC(C)Oc1cccc(\C=C2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3"                                                                                                                   
7LI SMILES           CACTVS               3.370 "CC(C)Oc1cccc(C=C2SC(=O)NC2=O)c1N3CCC[CH](N)C3"                                                                                                                       
7LI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cccc(c1[N@]2CCC[C@H](C2)N)/C=C\3/C(=O)NC(=O)S3"                                                                                                              
7LI SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cccc(c1N2CCCC(C2)N)C=C3C(=O)NC(=O)S3"                                                                                                                        
# 
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 
7LI "SYSTEMATIC NAME" ACDLabs              12.01 "(5Z)-5-{2-[(3R)-3-aminopiperidin-1-yl]-3-(propan-2-yloxy)benzylidene}-1,3-thiazolidine-2,4-dione"            
7LI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(5Z)-5-[[2-[(1S,3R)-3-azanylpiperidin-1-yl]-3-propan-2-yloxy-phenyl]methylidene]-1,3-thiazolidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7LI "Create component" 2012-02-22 RCSB 
# 
