data_H16
# 
_chem_comp.id                                    H16 
_chem_comp.name                                  6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 Cl N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-22 
_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                        335.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H16 
_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        1TKZ 
_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 
H16 CA   CA   C  0 1 N N N 2.525  -36.112 23.099 2.121  -0.130 0.218  CA   H16 1  
H16 CB   CB   C  0 1 N N N 4.030  -36.167 23.499 2.360  1.141  -0.596 CB   H16 2  
H16 CC   CC   C  0 1 N N N 4.444  -34.964 24.363 3.254  2.095  0.197  CC   H16 3  
H16 CD   CD   C  0 1 N N N 3.664  -34.948 25.665 4.594  1.416  0.488  CD   H16 4  
H16 CE   CE   C  0 1 N N N 2.158  -34.783 25.408 4.355  0.143  1.303  CE   H16 5  
H16 CF   CF   C  0 1 N N N 1.580  -35.818 24.362 3.460  -0.810 0.509  CF   H16 6  
H16 N1   N1   N  0 1 Y N N 1.335  -37.017 17.849 -2.820 1.135  -0.758 N1   H16 7  
H16 C6   C6   C  0 1 Y N N 2.564  -37.547 18.275 -2.138 0.911  -1.893 C6   H16 8  
H16 O2   O2   O  0 1 N N N 3.438  -37.853 17.441 -2.574 1.353  -2.943 O2   H16 9  
H16 C5   C5   C  0 1 Y N N 2.766  -37.760 19.740 -0.947 0.174  -1.908 C5   H16 10 
H16 C4   C4   C  0 1 Y N N 1.760  -37.415 20.629 -0.437 -0.335 -0.731 C4   H16 11 
H16 S4   S4   S  0 1 N N N 2.022  -37.724 22.412 1.063  -1.259 -0.720 S4   H16 12 
H16 C2   C2   C  0 1 Y N N 0.341  -36.697 18.763 -2.370 0.656  0.456  C2   H16 13 
H16 C3   C3   C  0 1 Y N N 0.556  -36.894 20.172 -1.179 -0.085 0.514  C3   H16 14 
H16 C7   C7   C  0 1 Y N N -0.491 -36.589 21.075 -0.718 -0.572 1.739  C7   H16 15 
H16 C8   C8   C  0 1 Y N N -1.724 -36.111 20.605 -1.438 -0.319 2.886  C8   H16 16 
H16 C9   C9   C  0 1 Y N N -1.932 -35.928 19.231 -2.615 0.415  2.829  C9   H16 17 
H16 C10  C10  C  0 1 Y N N -0.892 -36.222 18.301 -3.081 0.901  1.626  C10  H16 18 
H16 CL   CL   CL 0 0 N N N -2.971 -35.745 21.704 -0.870 -0.921 4.412  CL   H16 19 
H16 C11  C11  C  0 1 N N N 4.015  -38.467 20.246 -0.221 -0.057 -3.208 C11  H16 20 
H16 C12  C12  C  0 1 N N N 3.879  -40.000 20.082 -0.803 -1.287 -3.906 C12  H16 21 
H16 C13  C13  C  0 1 N N N 3.534  -40.723 21.407 0.013  -1.595 -5.162 C13  H16 22 
H16 HA   HA   H  0 1 N N N 2.412  -35.290 22.354 1.633  0.126  1.158  HA   H16 23 
H16 HB1  1HB  H  0 1 N N N 4.683  -36.263 22.601 2.848  0.884  -1.536 HB1  H16 24 
H16 HB2  2HB  H  0 1 N N N 4.279  -37.130 24.002 1.406  1.625  -0.803 HB2  H16 25 
H16 HC1  1HC  H  0 1 N N N 4.343  -34.002 23.808 2.766  2.352  1.137  HC1  H16 26 
H16 HC2  2HC  H  0 1 N N N 5.545  -34.940 24.540 3.425  3.002  -0.383 HC2  H16 27 
H16 HD1  1HD  H  0 1 N N N 4.048  -34.169 26.364 5.231  2.095  1.054  HD1  H16 28 
H16 HD2  2HD  H  0 1 N N N 3.878  -35.851 26.282 5.082  1.158  -0.451 HD2  H16 29 
H16 HE1  1HE  H  0 1 N N N 1.922  -33.737 25.100 3.867  0.401  2.243  HE1  H16 30 
H16 HE2  2HE  H  0 1 N N N 1.587  -34.828 26.365 5.309  -0.340 1.510  HE2  H16 31 
H16 HF1  1HF  H  0 1 N N N 1.315  -36.773 24.873 3.290  -1.716 1.089  HF1  H16 32 
H16 HF2  2HF  H  0 1 N N N 0.570  -35.493 24.018 3.948  -1.067 -0.431 HF2  H16 33 
H16 HN1  HN1  H  0 1 N N N 1.161  -36.861 16.856 -3.643 1.647  -0.791 HN1  H16 34 
H16 H7   H7   H  0 1 N N N -0.344 -36.726 22.160 0.197  -1.143 1.786  H7   H16 35 
H16 H9   H9   H  0 1 N N N -2.910 -35.554 18.883 -3.171 0.606  3.735  H9   H16 36 
H16 H10  H10  H  0 1 N N N -1.042 -36.081 17.217 -3.998 1.471  1.593  H10  H16 37 
H16 H111 1H11 H  0 0 N N N 4.254  -38.183 21.298 0.838  -0.220 -3.008 H111 H16 38 
H16 H112 2H11 H  0 0 N N N 4.938  -38.079 19.755 -0.338 0.815  -3.850 H112 H16 39 
H16 H121 1H12 H  0 0 N N N 4.796  -40.433 19.620 -1.839 -1.090 -4.185 H121 H16 40 
H16 H122 2H12 H  0 0 N N N 3.138  -40.251 19.287 -0.766 -2.141 -3.230 H122 H16 41 
H16 H131 1H13 H  0 0 N N N 2.617  -40.289 21.870 -0.346 -2.521 -5.611 H131 H16 42 
H16 H132 2H13 H  0 0 N N N 3.436  -41.827 21.289 -0.096 -0.778 -5.876 H132 H16 43 
H16 H133 3H13 H  0 0 N N N 4.275  -40.472 22.202 1.063  -1.705 -4.895 H133 H16 44 
# 
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 
H16 CA  CB   SING N N 1  
H16 CA  CF   SING N N 2  
H16 CA  S4   SING N N 3  
H16 CA  HA   SING N N 4  
H16 CB  CC   SING N N 5  
H16 CB  HB1  SING N N 6  
H16 CB  HB2  SING N N 7  
H16 CC  CD   SING N N 8  
H16 CC  HC1  SING N N 9  
H16 CC  HC2  SING N N 10 
H16 CD  CE   SING N N 11 
H16 CD  HD1  SING N N 12 
H16 CD  HD2  SING N N 13 
H16 CE  CF   SING N N 14 
H16 CE  HE1  SING N N 15 
H16 CE  HE2  SING N N 16 
H16 CF  HF1  SING N N 17 
H16 CF  HF2  SING N N 18 
H16 N1  C6   SING Y N 19 
H16 N1  C2   SING Y N 20 
H16 N1  HN1  SING N N 21 
H16 C6  O2   DOUB N N 22 
H16 C6  C5   SING Y N 23 
H16 C5  C4   DOUB Y N 24 
H16 C5  C11  SING N N 25 
H16 C4  S4   SING N N 26 
H16 C4  C3   SING Y N 27 
H16 C2  C3   SING Y N 28 
H16 C2  C10  DOUB Y N 29 
H16 C3  C7   DOUB Y N 30 
H16 C7  C8   SING Y N 31 
H16 C7  H7   SING N N 32 
H16 C8  C9   DOUB Y N 33 
H16 C8  CL   SING N N 34 
H16 C9  C10  SING Y N 35 
H16 C9  H9   SING N N 36 
H16 C10 H10  SING N N 37 
H16 C11 C12  SING N N 38 
H16 C11 H111 SING N N 39 
H16 C11 H112 SING N N 40 
H16 C12 C13  SING N N 41 
H16 C12 H121 SING N N 42 
H16 C12 H122 SING N N 43 
H16 C13 H131 SING N N 44 
H16 C13 H132 SING N N 45 
H16 C13 H133 SING N N 46 
# 
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 
H16 SMILES           ACDLabs              10.04 Clc3ccc2c(C(SC1CCCCC1)=C(C(=O)N2)CCC)c3                                                                                     
H16 InChI            InChI                1.02b InChI=1/C18H22ClNOS/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/f/h20H 
H16 InChIKey         InChI                1.02b CLKFNGKDJYMUPK-UYBDAZJACB                                                                                                   
H16 SMILES_CANONICAL CACTVS               3.341 CCCC1=C(SC2CCCCC2)c3cc(Cl)ccc3NC1=O                                                                                         
H16 SMILES           CACTVS               3.341 CCCC1=C(SC2CCCCC2)c3cc(Cl)ccc3NC1=O                                                                                         
H16 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC1=C(c2cc(ccc2NC1=O)Cl)SC3CCCCC3                                                                                         
H16 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC1=C(c2cc(ccc2NC1=O)Cl)SC3CCCCC3                                                                                         
# 
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 
H16 "SYSTEMATIC NAME" ACDLabs              10.04 6-chloro-4-(cyclohexylsulfanyl)-3-propylquinolin-2(1H)-one 
H16 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-chloro-4-cyclohexylsulfanyl-3-propyl-1H-quinolin-2-one   
# 
