data_HFS
# 
_chem_comp.id                                    HFS 
_chem_comp.name                                  1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         HYDROXYFASUDIL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-26 
_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                        307.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HFS 
_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        2ERZ 
_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 
HFS O1   O1   O 0 1 N N N 3.214  10.101 5.001 5.429  0.728  0.386  O1   HFS 1  
HFS C1   C1   C 0 1 Y N N 3.929  10.053 4.008 4.314  -0.020 0.199  C1   HFS 2  
HFS N1   N1   N 0 1 Y N N 3.418  9.896  2.691 4.408  -1.329 0.083  N1   HFS 3  
HFS C2   C2   C 0 1 Y N N 4.171  9.723  1.513 3.351  -2.109 -0.100 C2   HFS 4  
HFS C3   C3   C 0 1 Y N N 5.628  9.686  1.610 2.090  -1.606 -0.182 C3   HFS 5  
HFS C4   C4   C 0 1 Y N N 6.270  9.829  2.930 1.905  -0.214 -0.068 C4   HFS 6  
HFS C5   C5   C 0 1 Y N N 7.784  9.751  3.120 0.638  0.380  -0.141 C5   HFS 7  
HFS C6   C6   C 0 1 Y N N 8.348  9.882  4.476 0.524  1.733  -0.029 C6   HFS 8  
HFS C7   C7   C 0 1 Y N N 7.488  10.090 5.635 1.647  2.533  0.169  C7   HFS 9  
HFS C8   C8   C 0 1 Y N N 6.026  10.162 5.488 2.893  1.988  0.250  C8   HFS 10 
HFS C9   C9   C 0 1 Y N N 5.405  10.029 4.180 3.049  0.600  0.133  C9   HFS 11 
HFS S1   S1   S 0 1 N N N 8.984  9.480  1.798 -0.795 -0.614 -0.392 S1   HFS 12 
HFS O2   O2   O 0 1 N N N 8.693  8.259  1.089 -0.759 -1.607 0.624  O2   HFS 13 
HFS O3   O3   O 0 1 N N N 9.052  10.684 1.004 -0.850 -0.868 -1.789 O3   HFS 14 
HFS N2   N2   N 0 1 N N S 10.627 9.153  2.463 -2.116 0.327  -0.054 N2   HFS 15 
HFS C10  C10  C 0 1 N N N 11.500 10.178 3.111 -2.836 1.073  -1.150 C10  HFS 16 
HFS C11  C11  C 0 1 N N N 12.705 10.475 2.223 -4.175 0.475  -1.216 C11  HFS 17 
HFS C12  C12  C 0 1 N N N 13.705 9.315  2.228 -4.960 0.538  0.085  C12  HFS 18 
HFS N3   N3   N 0 1 N N N 13.175 8.111  1.549 -4.721 -0.745 0.701  N3   HFS 19 
HFS C13  C13  C 0 1 N N N 12.406 7.295  2.517 -3.691 -0.541 1.753  C13  HFS 20 
HFS C14  C14  C 0 1 N N N 10.979 7.752  2.826 -2.610 0.451  1.291  C14  HFS 21 
HFS HO1  HO1  H 0 1 N N N 3.555  10.205 5.881 5.754  0.970  -0.492 HO1  HFS 22 
HFS H2   H2   H 0 1 N N N 3.640  9.620  0.551 3.496  -3.176 -0.188 H2   HFS 23 
HFS H3   H3   H 0 1 N N N 6.235  9.551  0.698 1.245  -2.261 -0.333 H3   HFS 24 
HFS H6   H6   H 0 1 N N N 9.439  9.823  4.626 -0.452 2.192  -0.090 H6   HFS 25 
HFS H7   H7   H 0 1 N N N 7.947  10.193 6.632 1.528  3.603  0.259  H7   HFS 26 
HFS H8   H8   H 0 1 N N N 5.385  10.318 6.372 3.755  2.621  0.404  H8   HFS 27 
HFS H101 1H10 H 0 0 N N N 10.935 11.103 3.371 -2.908 2.132  -0.901 H101 HFS 28 
HFS H102 2H10 H 0 0 N N N 11.804 9.877  4.140 -2.317 0.942  -2.100 H102 HFS 29 
HFS H111 1H11 H 0 0 N N N 12.392 10.739 1.186 -4.745 0.990  -1.989 H111 HFS 30 
HFS H112 2H11 H 0 0 N N N 13.193 11.436 2.506 -4.072 -0.570 -1.507 H112 HFS 31 
HFS H121 1H12 H 0 0 N N N 14.682 9.625  1.791 -4.586 1.342  0.719  H121 HFS 32 
HFS H122 2H12 H 0 0 N N N 14.040 9.077  3.264 -6.023 0.673  -0.116 H122 HFS 33 
HFS HN3  HN3  H 0 1 N N N 13.909 7.572  1.089 -5.573 -1.002 1.176  HN3  HFS 34 
HFS H131 1H13 H 0 0 N N N 12.392 6.232  2.180 -4.171 -0.155 2.652  H131 HFS 35 
HFS H132 2H13 H 0 0 N N N 12.981 7.202  3.467 -3.222 -1.497 1.983  H132 HFS 36 
HFS H141 1H14 H 0 0 N N N 10.758 7.579  3.905 -1.760 0.357  1.966  H141 HFS 37 
HFS H142 2H14 H 0 0 N N N 10.252 7.050  2.353 -3.011 1.458  1.403  H142 HFS 38 
# 
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 
HFS O1  C1   SING N N 1  
HFS O1  HO1  SING N N 2  
HFS C1  N1   SING Y N 3  
HFS C1  C9   DOUB Y N 4  
HFS N1  C2   DOUB Y N 5  
HFS C2  C3   SING Y N 6  
HFS C2  H2   SING N N 7  
HFS C3  C4   DOUB Y N 8  
HFS C3  H3   SING N N 9  
HFS C4  C5   SING Y N 10 
HFS C4  C9   SING Y N 11 
HFS C5  C6   DOUB Y N 12 
HFS C5  S1   SING N N 13 
HFS C6  C7   SING Y N 14 
HFS C6  H6   SING N N 15 
HFS C7  C8   DOUB Y N 16 
HFS C7  H7   SING N N 17 
HFS C8  C9   SING Y N 18 
HFS C8  H8   SING N N 19 
HFS S1  O2   DOUB N N 20 
HFS S1  O3   DOUB N N 21 
HFS S1  N2   SING N N 22 
HFS N2  C10  SING N N 23 
HFS N2  C14  SING N N 24 
HFS C10 C11  SING N N 25 
HFS C10 H101 SING N N 26 
HFS C10 H102 SING N N 27 
HFS C11 C12  SING N N 28 
HFS C11 H111 SING N N 29 
HFS C11 H112 SING N N 30 
HFS C12 N3   SING N N 31 
HFS C12 H121 SING N N 32 
HFS C12 H122 SING N N 33 
HFS N3  C13  SING N N 34 
HFS N3  HN3  SING N N 35 
HFS C13 C14  SING N N 36 
HFS C13 H131 SING N N 37 
HFS C13 H132 SING N N 38 
HFS C14 H141 SING N N 39 
HFS C14 H142 SING N N 40 
# 
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 
HFS SMILES           ACDLabs              10.04 O=S(=O)(c2c1ccnc(O)c1ccc2)N3CCCNCC3                                                                                          
HFS InChI            InChI                1.02b InChI=1/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)/f/h18H 
HFS InChIKey         InChI                1.02b ZAVGJDAFCZAWSZ-GPQMBLKYCF                                                                                                    
HFS SMILES_CANONICAL CACTVS               3.341 Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3                                                                                          
HFS SMILES           CACTVS               3.341 Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3                                                                                          
HFS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(ccnc2O)c(c1)S(=O)(=O)[N@]3CCCNCC3                                                                                     
HFS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(ccnc2O)c(c1)S(=O)(=O)N3CCCNCC3                                                                                        
# 
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 
HFS "SYSTEMATIC NAME" ACDLabs              10.04 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol        
HFS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[[(1S)-1,4-diazepan-1-yl]sulfonyl]isoquinolin-1-ol 
# 
