data_H18
# 
_chem_comp.id                                    H18 
_chem_comp.name                                  6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 Cl N O2 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                        351.891 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H18 
_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        1TL1 
_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 
H18 CA   CA   C  0 1 N N N 2.293  -35.962 23.658 1.733  -0.092 1.353  CA   H18 1  
H18 CB   CB   C  0 1 N N N 3.835  -35.775 23.693 0.938  -1.008 2.287  CB   H18 2  
H18 CC   CC   C  0 1 N N N 4.154  -34.427 24.352 1.843  -2.137 2.785  CC   H18 3  
H18 CD   CD   C  0 1 N N N 3.859  -34.564 25.857 3.031  -1.542 3.544  CD   H18 4  
H18 CE   CE   C  0 1 N N N 2.378  -34.964 26.194 3.825  -0.626 2.610  CE   H18 5  
H18 CF   CF   C  0 1 N N N 1.587  -35.785 25.090 2.921  0.502  2.112  CF   H18 6  
H18 N1   N1   N  0 1 Y N N 0.971  -36.856 18.411 -2.570 -1.194 -1.338 N1   H18 7  
H18 C6   C6   C  0 1 Y N N 2.284  -37.358 18.765 -2.649 -0.921 -0.024 C6   H18 8  
H18 O2   O2   O  0 1 N N N 3.161  -37.585 17.838 -3.606 -1.331 0.610  O2   H18 9  
H18 C5   C5   C  0 1 Y N N 2.552  -37.595 20.256 -1.659 -0.163 0.636  C5   H18 10 
H18 C4   C4   C  0 1 Y N N 1.514  -37.311 21.209 -0.586 0.303  -0.049 C4   H18 11 
H18 S4   S4   S  0 1 N N R 1.844  -37.591 22.930 0.660  1.245  0.763  S4   H18 12 
H18 C2   C2   C  0 1 Y N N -0.035 -36.587 19.376 -1.504 -0.749 -2.091 C2   H18 13 
H18 C3   C3   C  0 1 Y N N 0.235  -36.818 20.812 -0.487 0.006  -1.479 C3   H18 14 
H18 C7   C7   C  0 1 Y N N -0.823 -36.528 21.769 0.596  0.459  -2.239 C7   H18 15 
H18 C8   C8   C  0 1 Y N N -2.079 -36.042 21.306 0.660  0.165  -3.572 C8   H18 16 
H18 C9   C9   C  0 1 Y N N -2.309 -35.832 19.915 -0.342 -0.581 -4.179 C9   H18 17 
H18 C10  C10  C  0 1 Y N N -1.297 -36.101 18.950 -1.418 -1.037 -3.450 C10  H18 18 
H18 CL   CL   CL 0 0 N N N -3.325 -35.701 22.384 2.004  0.728  -4.514 CL   H18 19 
H18 C11  C11  C  0 1 N N N 3.923  -38.130 20.718 -1.791 0.124  2.109  C11  H18 20 
H18 C12  C12  C  0 1 N N N 3.910  -39.655 20.560 -2.616 1.397  2.308  C12  H18 21 
H18 C13  C13  C  0 1 N N N 3.455  -40.425 21.822 -2.750 1.689  3.804  C13  H18 22 
H18 OS   OS   O  0 1 N N N 0.625  -38.153 23.612 -0.091 1.764  1.851  OS   H18 23 
H18 HA   HA   H  0 1 N N N 1.906  -35.142 23.009 2.097  -0.669 0.502  HA   H18 24 
H18 HB1  1HB  H  0 1 N N N 4.300  -35.877 22.685 0.574  -0.432 3.137  HB1  H18 25 
H18 HB2  2HB  H  0 1 N N N 4.356  -36.626 24.190 0.092  -1.432 1.746  HB2  H18 26 
H18 HC1  1HC  H  0 1 N N N 3.613  -33.574 23.880 2.207  -2.713 1.934  HC1  H18 27 
H18 HC2  2HC  H  0 1 N N N 5.192  -34.076 24.143 1.277  -2.789 3.450  HC2  H18 28 
H18 HD1  1HD  H  0 1 N N N 4.141  -33.629 26.395 3.675  -2.346 3.898  HD1  H18 29 
H18 HD2  2HD  H  0 1 N N N 4.572  -35.279 26.330 2.667  -0.966 4.394  HD2  H18 30 
H18 HE1  1HE  H  0 1 N N N 1.798  -34.051 26.466 4.189  -1.202 1.759  HE1  H18 31 
H18 HE2  2HE  H  0 1 N N N 2.353  -35.519 27.161 4.671  -0.202 3.150  HE2  H18 32 
H18 HF1  1HF  H  0 1 N N N 1.318  -36.788 25.497 3.487  1.154  1.447  HF1  H18 33 
H18 HF2  2HF  H  0 1 N N N 0.575  -35.338 24.951 2.557  1.078  2.963  HF2  H18 34 
H18 HN1  HN1  H  0 1 N N N 0.743  -36.683 17.432 -3.270 -1.715 -1.761 HN1  H18 35 
H18 H7   H7   H  0 1 N N N -0.672 -36.677 22.851 1.379  1.040  -1.773 H7   H18 36 
H18 H9   H9   H  0 1 N N N -3.289 -35.454 19.579 -0.277 -0.805 -5.234 H9   H18 37 
H18 H10  H10  H  0 1 N N N -1.490 -35.934 17.877 -2.192 -1.616 -3.931 H10  H18 38 
H18 H111 1H11 H  0 0 N N N 4.188  -37.805 21.751 -0.801 0.260  2.543  H111 H18 39 
H18 H112 2H11 H  0 0 N N N 4.777  -37.648 20.187 -2.290 -0.712 2.599  H112 H18 40 
H18 H121 1H12 H  0 0 N N N 4.908  -40.019 20.221 -3.606 1.260  1.874  H121 H18 41 
H18 H122 2H12 H  0 0 N N N 3.291  -39.949 19.681 -2.117 2.233  1.818  H122 H18 42 
H18 H131 1H13 H  0 0 N N N 2.457  -40.061 22.161 -3.337 2.596  3.946  H131 H18 43 
H18 H132 2H13 H  0 0 N N N 3.446  -41.534 21.707 -3.249 0.853  4.294  H132 H18 44 
H18 H133 3H13 H  0 0 N N N 4.074  -40.131 22.701 -1.759 1.826  4.238  H133 H18 45 
# 
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 
H18 CA  CB   SING N N 1  
H18 CA  CF   SING N N 2  
H18 CA  S4   SING N N 3  
H18 CA  HA   SING N N 4  
H18 CB  CC   SING N N 5  
H18 CB  HB1  SING N N 6  
H18 CB  HB2  SING N N 7  
H18 CC  CD   SING N N 8  
H18 CC  HC1  SING N N 9  
H18 CC  HC2  SING N N 10 
H18 CD  CE   SING N N 11 
H18 CD  HD1  SING N N 12 
H18 CD  HD2  SING N N 13 
H18 CE  CF   SING N N 14 
H18 CE  HE1  SING N N 15 
H18 CE  HE2  SING N N 16 
H18 CF  HF1  SING N N 17 
H18 CF  HF2  SING N N 18 
H18 N1  C6   SING Y N 19 
H18 N1  C2   SING Y N 20 
H18 N1  HN1  SING N N 21 
H18 C6  O2   DOUB N N 22 
H18 C6  C5   SING Y N 23 
H18 C5  C4   DOUB Y N 24 
H18 C5  C11  SING N N 25 
H18 C4  S4   SING N N 26 
H18 C4  C3   SING Y N 27 
H18 S4  OS   DOUB N N 28 
H18 C2  C3   SING Y N 29 
H18 C2  C10  DOUB Y N 30 
H18 C3  C7   DOUB Y N 31 
H18 C7  C8   SING Y N 32 
H18 C7  H7   SING N N 33 
H18 C8  C9   DOUB Y N 34 
H18 C8  CL   SING N N 35 
H18 C9  C10  SING Y N 36 
H18 C9  H9   SING N N 37 
H18 C10 H10  SING N N 38 
H18 C11 C12  SING N N 39 
H18 C11 H111 SING N N 40 
H18 C11 H112 SING N N 41 
H18 C12 C13  SING N N 42 
H18 C12 H121 SING N N 43 
H18 C12 H122 SING N N 44 
H18 C13 H131 SING N N 45 
H18 C13 H132 SING N N 46 
H18 C13 H133 SING N N 47 
# 
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 
H18 SMILES           ACDLabs              10.04 Clc3ccc1c(C(=C(C(=O)N1)CCC)S(=O)C2CCCCC2)c3                                                                                                
H18 InChI            InChI                1.02b InChI=1/C18H22ClNO2S/c1-2-6-14-17(23(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)/t23-/m1/s1/f/h20H 
H18 InChIKey         InChI                1.02b QRBUGQMJMFAHKS-MADWKPCSDF                                                                                                                  
H18 SMILES_CANONICAL CACTVS               3.341 CCCC1=C(c2cc(Cl)ccc2NC1=O)[S@](=O)C3CCCCC3                                                                                                 
H18 SMILES           CACTVS               3.341 CCCC1=C(c2cc(Cl)ccc2NC1=O)[S](=O)C3CCCCC3                                                                                                  
H18 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC1=C(c2cc(ccc2NC1=O)Cl)[S@](=O)C3CCCCC3                                                                                                 
H18 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC1=C(c2cc(ccc2NC1=O)Cl)S(=O)C3CCCCC3                                                                                                    
# 
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 
H18 "SYSTEMATIC NAME" ACDLabs              10.04 6-chloro-4-[(R)-cyclohexylsulfinyl]-3-propylquinolin-2(1H)-one 
H18 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-chloro-4-[(R)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one 
# 
