data_H52
# 
_chem_comp.id                                    H52 
_chem_comp.name                                  (S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-08-26 
_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                        319.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H52 
_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        1Q8U 
_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 
H52 O1   O1   O 0 1 N N N 9.002  11.303 4.848  1.509  -1.008 -0.310 O1   H52 1  
H52 S5   S5   S 0 1 N N N 8.808  9.931  4.306  0.580  0.056  -0.458 S5   H52 2  
H52 O2   O2   O 0 1 N N N 8.532  8.853  5.264  0.916  1.433  -0.553 O2   H52 3  
H52 N21  N21  N 0 1 N N N 10.129 9.345  3.386  -0.287 -0.290 -1.825 N21  H52 4  
H52 C22  C22  C 0 1 N N S 10.514 7.889  3.606  -0.940 0.789  -2.534 C22  H52 5  
H52 C2M  C2M  C 0 1 N N N 9.551  6.901  2.971  -1.312 1.894  -1.544 C2M  H52 6  
H52 C23  C23  C 0 1 N N N 11.954 7.501  3.249  0.007  1.364  -3.610 C23  H52 7  
H52 N24  N24  N 0 1 N N N 12.884 8.212  4.212  0.149  0.460  -4.683 N24  H52 8  
H52 C25  C25  C 0 1 N N N 13.344 9.516  3.581  0.800  -0.781 -4.279 C25  H52 9  
H52 C26  C26  C 0 1 N N N 12.270 10.619 3.587  -0.242 -1.774 -3.817 C26  H52 10 
H52 C27  C27  C 0 1 N N N 11.089 10.249 2.699  -0.371 -1.694 -2.282 C27  H52 11 
H52 C5   C5   C 0 1 Y N N 7.394  9.938  3.218  -0.519 -0.074 0.911  C5   H52 12 
H52 C10  C10  C 0 1 Y N N 5.978  9.895  3.619  -0.022 -0.050 2.221  C10  H52 13 
H52 C4   C4   C 0 1 Y N N 5.368  9.911  4.939  1.349  0.088  2.501  C4   H52 14 
H52 CM   CM   C 0 1 N N N 6.068  10.034 6.258  2.353  0.205  1.383  CM   H52 15 
H52 C9   C9   C 0 1 Y N N 5.023  9.818  2.561  -0.922 -0.151 3.314  C9   H52 16 
H52 C8   C8   C 0 1 Y N N 5.437  9.796  1.200  -2.296 -0.285 3.063  C8   H52 17 
H52 C7   C7   C 0 1 Y N N 6.762  9.835  0.868  -2.744 -0.311 1.777  C7   H52 18 
H52 C6   C6   C 0 1 Y N N 7.746  9.878  1.886  -1.860 -0.206 0.705  C6   H52 19 
H52 C1   C1   C 0 1 Y N N 3.624  9.749  2.836  -0.402 -0.118 4.618  C1   H52 20 
H52 N2   N2   N 0 1 Y N N 3.161  9.722  4.062  0.890  0.008  4.804  N2   H52 21 
H52 C3   C3   C 0 1 Y N N 4.003  9.828  5.110  1.752  0.109  3.801  C3   H52 22 
H52 H22  H22  H 0 1 N N N 10.441 7.815  4.716  -1.844 0.412  -3.012 H22  H52 23 
H52 H2M1 1H2M H 0 0 N N N 9.427  7.115  1.884  -2.082 2.530  -1.982 H2M1 H52 24 
H52 H2M2 2H2M H 0 0 N N N 9.833  5.834  3.132  -1.691 1.446  -0.625 H2M2 H52 25 
H52 H2M3 3H2M H 0 0 N N N 8.508  7.089  3.318  -0.430 2.494  -1.320 H2M3 H52 26 
H52 H231 1H23 H 0 0 N N N 12.203 7.703  2.181  -0.401 2.303  -3.984 H231 H52 27 
H52 H232 2H23 H 0 0 N N N 12.112 6.397  3.233  0.984  1.550  -3.166 H232 H52 28 
H52 H24  H24  H 0 1 N N N 13.665 7.624  4.504  0.758  0.902  -5.355 H24  H52 29 
H52 H251 1H25 H 0 0 N N N 13.722 9.341  2.547  1.347  -1.196 -5.125 H251 H52 30 
H52 H252 2H25 H 0 0 N N N 14.282 9.877  4.064  1.494  -0.578 -3.463 H252 H52 31 
H52 H261 1H26 H 0 0 N N N 12.699 11.609 3.305  -1.202 -1.535 -4.277 H261 H52 32 
H52 H262 2H26 H 0 0 N N N 11.941 10.863 4.624  0.059  -2.781 -4.105 H262 H52 33 
H52 H271 1H27 H 0 0 N N N 10.577 11.160 2.310  -1.330 -2.113 -1.980 H271 H52 34 
H52 H272 2H27 H 0 0 N N N 11.433 9.812  1.733  0.432  -2.269 -1.824 H272 H52 35 
H52 HM1  1HM  H 0 1 N N N 6.685  10.960 6.193  2.582  -0.786 0.994  HM1  H52 36 
H52 HM2  2HM  H 0 1 N N N 5.600  10.046 7.270  1.938  0.821  0.585  HM2  H52 37 
H52 HM3  3HM  H 0 1 N N N 6.828  9.218  6.280  3.266  0.667  1.761  HM3  H52 38 
H52 H8   H8   H 0 1 N N N 4.707  9.747  0.375  -2.994 -0.367 3.883  H8   H52 39 
H52 H7   H7   H 0 1 N N N 7.032  9.832  -0.201 -3.802 -0.414 1.584  H7   H52 40 
H52 H6   H6   H 0 1 N N N 8.820  9.864  1.634  -2.243 -0.229 -0.304 H6   H52 41 
H52 H1   H1   H 0 1 N N N 2.851  9.714  2.050  -1.065 -0.197 5.467  H1   H52 42 
H52 H3   H3   H 0 1 N N N 3.568  9.847  6.124  2.804  0.211  4.023  H3   H52 43 
# 
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 
H52 O1  S5   DOUB N N 1  
H52 S5  O2   DOUB N N 2  
H52 S5  N21  SING N N 3  
H52 S5  C5   SING N N 4  
H52 N21 C22  SING N N 5  
H52 N21 C27  SING N N 6  
H52 C22 C2M  SING N N 7  
H52 C22 C23  SING N N 8  
H52 C22 H22  SING N N 9  
H52 C2M H2M1 SING N N 10 
H52 C2M H2M2 SING N N 11 
H52 C2M H2M3 SING N N 12 
H52 C23 N24  SING N N 13 
H52 C23 H231 SING N N 14 
H52 C23 H232 SING N N 15 
H52 N24 C25  SING N N 16 
H52 N24 H24  SING N N 17 
H52 C25 C26  SING N N 18 
H52 C25 H251 SING N N 19 
H52 C25 H252 SING N N 20 
H52 C26 C27  SING N N 21 
H52 C26 H261 SING N N 22 
H52 C26 H262 SING N N 23 
H52 C27 H271 SING N N 24 
H52 C27 H272 SING N N 25 
H52 C5  C10  DOUB Y N 26 
H52 C5  C6   SING Y N 27 
H52 C10 C4   SING Y N 28 
H52 C10 C9   SING Y N 29 
H52 C4  CM   SING N N 30 
H52 C4  C3   DOUB Y N 31 
H52 CM  HM1  SING N N 32 
H52 CM  HM2  SING N N 33 
H52 CM  HM3  SING N N 34 
H52 C9  C8   DOUB Y N 35 
H52 C9  C1   SING Y N 36 
H52 C8  C7   SING Y N 37 
H52 C8  H8   SING N N 38 
H52 C7  C6   DOUB Y N 39 
H52 C7  H7   SING N N 40 
H52 C6  H6   SING N N 41 
H52 C1  N2   DOUB Y N 42 
H52 C1  H1   SING N N 43 
H52 N2  C3   SING Y N 44 
H52 C3  H3   SING N N 45 
# 
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 
H52 SMILES           ACDLabs              10.04 O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C                                                                                                
H52 InChI            InChI                1.02b InChI=1/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 
H52 InChIKey         InChI                1.02b AWDORCFLUJZUQS-ZDUSSCGKBI                                                                                                             
H52 SMILES_CANONICAL CACTVS               3.341 C[C@H]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23                                                                                            
H52 SMILES           CACTVS               3.341 C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cncc(C)c23                                                                                             
H52 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cncc2c1c(ccc2)S(=O)(=O)[N@]3CCCNC[C@@H]3C                                                                                          
H52 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3C                                                                                                  
# 
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 
H52 "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline    
H52 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-5-[[(1S,2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline 
# 
