data_H12
# 
_chem_comp.id                                    H12 
_chem_comp.name                                  6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 Cl N O2" 
_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                        319.826 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H12 
_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        1TKT 
_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 
H12 CA   CA   C  0 1 N N N 2.127  -36.363 22.792 1.825  0.056  0.154  CA   H12 1  
H12 CB   CB   C  0 1 N N N 3.650  -35.949 23.073 2.412  -0.871 1.219  CB   H12 2  
H12 CC   CC   C  0 1 N N N 3.804  -34.746 24.039 3.427  -1.815 0.570  CC   H12 3  
H12 CD   CD   C  0 1 N N N 3.121  -35.043 25.388 4.550  -0.995 -0.067 CD   H12 4  
H12 CE   CE   C  0 1 N N N 1.599  -35.247 25.192 3.963  -0.067 -1.132 CE   H12 5  
H12 CF   CF   C  0 1 N N N 1.282  -36.382 24.178 2.949  0.876  -0.483 CF   H12 6  
H12 N1   N1   N  0 1 Y N N 1.204  -36.974 17.823 -2.812 -0.954 0.580  N1   H12 7  
H12 C6   C6   C  0 1 Y N N 2.461  -37.415 18.255 -2.194 -0.750 1.756  C6   H12 8  
H12 O2   O2   O  0 1 N N N 3.378  -37.617 17.445 -2.735 -1.124 2.783  O2   H12 9  
H12 C5   C5   C  0 1 Y N N 2.681  -37.585 19.697 -0.949 -0.107 1.836  C5   H12 10 
H12 C4   C4   C  0 1 Y N N 1.663  -37.282 20.598 -0.324 0.321  0.699  C4   H12 11 
H12 O4   O4   O  0 1 N N N 1.890  -37.510 21.970 0.878  0.938  0.760  O4   H12 12 
H12 C2   C2   C  0 1 Y N N 0.198  -36.705 18.731 -2.239 -0.548 -0.607 C2   H12 13 
H12 C3   C3   C  0 1 Y N N 0.427  -36.846 20.136 -0.990 0.096  -0.590 C3   H12 14 
H12 C7   C7   C  0 1 Y N N -0.641 -36.560 21.033 -0.402 0.510  -1.788 C7   H12 15 
H12 C8   C8   C  0 1 Y N N -1.889 -36.139 20.562 -1.054 0.283  -2.980 C8   H12 16 
H12 C9   C9   C  0 1 Y N N -2.107 -36.010 19.186 -2.288 -0.354 -2.995 C9   H12 17 
H12 C10  C10  C  0 1 Y N N -1.052 -36.293 18.263 -2.880 -0.768 -1.822 C10  H12 18 
H12 CL   CL   CL 0 0 N N N -3.125 -35.735 21.656 -0.329 0.795  -4.472 CL   H12 19 
H12 C11  C11  C  0 1 N N N 3.963  -38.268 20.163 -0.298 0.105  3.178  C11  H12 20 
H12 C12  C12  C  0 1 N N N 3.827  -39.779 20.066 -0.827 1.397  3.803  C12  H12 21 
H12 C13  C13  C  0 1 N N N 3.349  -40.384 21.379 -0.080 1.675  5.109  C13  H12 22 
H12 HA   HA   H  0 1 N N N 1.742  -35.553 22.129 1.329  -0.538 -0.612 HA   H12 23 
H12 HB1  1HB  H  0 1 N N N 4.187  -35.755 22.115 2.909  -0.276 1.986  HB1  H12 24 
H12 HB2  2HB  H  0 1 N N N 4.234  -36.825 23.441 1.612  -1.455 1.673  HB2  H12 25 
H12 HC1  1HC  H  0 1 N N N 3.429  -33.799 23.585 2.930  -2.410 -0.196 HC1  H12 26 
H12 HC2  2HC  H  0 1 N N N 4.872  -34.455 24.171 3.845  -2.476 1.328  HC2  H12 27 
H12 HD1  1HD  H  0 1 N N N 3.339  -34.255 26.146 5.273  -1.668 -0.530 HD1  H12 28 
H12 HD2  2HD  H  0 1 N N N 3.592  -35.909 25.909 5.046  -0.401 0.699  HD2  H12 29 
H12 HE1  1HE  H  0 1 N N N 1.099  -34.294 24.899 3.467  -0.662 -1.899 HE1  H12 30 
H12 HE2  2HE  H  0 1 N N N 1.088  -35.423 26.167 4.763  0.516  -1.586 HE2  H12 31 
H12 HF1  1HF  H  0 1 N N N 1.395  -37.374 24.675 2.530  1.537  -1.241 HF1  H12 32 
H12 HF2  2HF  H  0 1 N N N 0.190  -36.392 23.953 3.445  1.471  0.283  HF2  H12 33 
H12 HN1  HN1  H  0 1 N N N 1.018  -36.846 16.828 -3.674 -1.399 0.566  HN1  H12 34 
H12 H7   H7   H  0 1 N N N -0.498 -36.667 22.121 0.556  1.007  -1.780 H7   H12 35 
H12 H9   H9   H  0 1 N N N -3.101 -35.688 18.832 -2.790 -0.526 -3.936 H9   H12 36 
H12 H10  H10  H  0 1 N N N -1.204 -36.192 17.175 -3.840 -1.262 -1.845 H10  H12 37 
H12 H111 1H11 H  0 0 N N N 4.257  -37.943 21.189 0.781  0.179  3.050  H111 H12 38 
H12 H112 2H11 H  0 0 N N N 4.856  -37.896 19.609 -0.529 -0.735 3.831  H112 H12 39 
H12 H121 1H12 H  0 0 N N N 4.776  -40.252 19.721 -1.892 1.291  4.009  H121 H12 40 
H12 H122 2H12 H  0 0 N N N 3.167  -40.075 19.217 -0.671 2.225  3.111  H122 H12 41 
H12 H131 1H13 H  0 0 N N N 2.400  -39.911 21.724 -0.396 2.638  5.510  H131 H12 42 
H12 H132 2H13 H  0 0 N N N 3.249  -41.492 21.308 -0.305 0.890  5.830  H132 H12 43 
H12 H133 3H13 H  0 0 N N N 4.009  -40.088 22.228 0.992  1.696  4.916  H133 H12 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 
H12 CA  CB   SING N N 1  
H12 CA  CF   SING N N 2  
H12 CA  O4   SING N N 3  
H12 CA  HA   SING N N 4  
H12 CB  CC   SING N N 5  
H12 CB  HB1  SING N N 6  
H12 CB  HB2  SING N N 7  
H12 CC  CD   SING N N 8  
H12 CC  HC1  SING N N 9  
H12 CC  HC2  SING N N 10 
H12 CD  CE   SING N N 11 
H12 CD  HD1  SING N N 12 
H12 CD  HD2  SING N N 13 
H12 CE  CF   SING N N 14 
H12 CE  HE1  SING N N 15 
H12 CE  HE2  SING N N 16 
H12 CF  HF1  SING N N 17 
H12 CF  HF2  SING N N 18 
H12 N1  C6   SING Y N 19 
H12 N1  C2   SING Y N 20 
H12 N1  HN1  SING N N 21 
H12 C6  O2   DOUB N N 22 
H12 C6  C5   SING Y N 23 
H12 C5  C4   DOUB Y N 24 
H12 C5  C11  SING N N 25 
H12 C4  O4   SING N N 26 
H12 C4  C3   SING Y N 27 
H12 C2  C3   SING Y N 28 
H12 C2  C10  DOUB Y N 29 
H12 C3  C7   DOUB Y N 30 
H12 C7  C8   SING Y N 31 
H12 C7  H7   SING N N 32 
H12 C8  C9   DOUB Y N 33 
H12 C8  CL   SING N N 34 
H12 C9  C10  SING Y N 35 
H12 C9  H9   SING N N 36 
H12 C10 H10  SING N N 37 
H12 C11 C12  SING N N 38 
H12 C11 H111 SING N N 39 
H12 C11 H112 SING N N 40 
H12 C12 C13  SING N N 41 
H12 C12 H121 SING N N 42 
H12 C12 H122 SING N N 43 
H12 C13 H131 SING N N 44 
H12 C13 H132 SING N N 45 
H12 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 
H12 SMILES           ACDLabs              10.04 Clc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)CCC)c3                                                                                     
H12 InChI            InChI                1.02b InChI=1/C18H22ClNO2/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 
H12 InChIKey         InChI                1.02b BNZHKKGOSYAQSW-UYBDAZJACV                                                                                                   
H12 SMILES_CANONICAL CACTVS               3.341 CCCC1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O                                                                                         
H12 SMILES           CACTVS               3.341 CCCC1=C(OC2CCCCC2)c3cc(Cl)ccc3NC1=O                                                                                         
H12 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCC1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3                                                                                         
H12 SMILES           "OpenEye OEToolkits" 1.5.0 CCCC1=C(c2cc(ccc2NC1=O)Cl)OC3CCCCC3                                                                                         
# 
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 
H12 "SYSTEMATIC NAME" ACDLabs              10.04 6-chloro-4-(cyclohexyloxy)-3-propylquinolin-2(1H)-one 
H12 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-chloro-4-cyclohexyloxy-3-propyl-1H-quinolin-2-one   
# 
