data_IQP
# 
_chem_comp.id                                    IQP 
_chem_comp.name                                  1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         H-7 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        291.369 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IQP 
_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        1YDR 
_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 
IQP C1     C1     C 0 1 Y N N 6.922  9.907  3.259  -0.909 0.327  0.936  C1     IQP 1  
IQP C2     C2     C 0 1 Y N N 7.223  9.971  1.862  -2.148 -0.035 1.373  C2     IQP 2  
IQP C3     C3     C 0 1 Y N N 6.206  10.025 0.877  -2.324 -0.630 2.621  C3     IQP 3  
IQP C4     C4     C 0 1 Y N N 4.849  10.017 1.299  -1.264 -0.867 3.442  C4     IQP 4  
IQP C5     C5     C 0 1 Y N N 4.510  9.957  2.683  0.026  -0.508 3.026  C5     IQP 5  
IQP C6     C6     C 0 1 Y N N 3.166  9.949  3.107  1.157  -0.728 3.830  C6     IQP 6  
IQP N7     N7     N 0 1 Y N N 2.885  9.890  4.424  2.345  -0.374 3.398  N7     IQP 7  
IQP C8     C8     C 0 1 Y N N 3.810  9.837  5.406  2.539  0.192  2.215  C8     IQP 8  
IQP C9     C9     C 0 1 Y N N 5.150  9.842  5.060  1.509  0.448  1.362  C9     IQP 9  
IQP C10    C10    C 0 1 Y N N 5.544  9.902  3.681  0.205  0.092  1.753  C10    IQP 10 
IQP S      S      S 0 1 N N N 8.256  9.840  4.431  -0.710 1.077  -0.644 S      IQP 11 
IQP O1     O1     O 0 1 N N N 7.868  8.911  5.494  0.117  2.212  -0.431 O1     IQP 12 
IQP O2     O2     O 0 1 N N N 8.487  11.227 4.736  -2.006 1.102  -1.226 O2     IQP 13 
IQP "N1'"  "N1'"  N 0 1 N N N 9.428  9.139  3.596  0.181  0.039  -1.577 "N1'"  IQP 14 
IQP "C2'"  "C2'"  C 0 1 N N S 10.784 9.794  3.767  -0.422 -1.171 -2.155 "C2'"  IQP 15 
IQP CM2    CM2    C 0 1 N N N 11.273 9.659  5.229  -1.943 -1.116 -1.993 CM2    IQP 16 
IQP "C3'"  "C3'"  C 0 1 N N N 11.838 9.021  2.930  -0.064 -1.228 -3.643 "C3'"  IQP 17 
IQP "N4'"  "N4'"  N 0 1 N N N 11.698 7.531  3.190  1.394  -1.177 -3.800 "N4'"  IQP 18 
IQP "C5'"  "C5'"  C 0 1 N N N 10.379 6.942  2.873  1.836  0.150  -3.362 "C5'"  IQP 19 
IQP "C6'"  "C6'"  C 0 1 N N N 9.393  7.654  3.806  1.603  0.298  -1.855 "C6'"  IQP 20 
IQP H2     H2     H 0 1 N N N 8.275  9.979  1.532  -3.007 0.141  0.742  H2     IQP 21 
IQP H3     H3     H 0 1 N N N 6.464  10.072 -0.194 -3.317 -0.906 2.942  H3     IQP 22 
IQP H4     H4     H 0 1 N N N 4.047  10.057 0.541  -1.416 -1.328 4.407  H4     IQP 23 
IQP H6     H6     H 0 1 N N N 2.322  9.989  2.398  1.049  -1.186 4.802  H6     IQP 24 
IQP H8     H8     H 0 1 N N N 3.481  9.791  6.457  3.543  0.459  1.920  H8     IQP 25 
IQP H9     H9     H 0 1 N N N 5.894  9.798  5.872  1.690  0.911  0.403  H9     IQP 26 
IQP "H2'"  "H2'"  H 0 1 N N N 10.678 10.860 3.460  -0.031 -2.054 -1.649 "H2'"  IQP 27 
IQP HM21   1HM2   H 0 0 N N N 12.270 10.140 5.354  -2.377 -2.062 -2.318 HM21   IQP 28 
IQP HM22   2HM2   H 0 0 N N N 10.525 10.058 5.954  -2.191 -0.943 -0.946 HM22   IQP 29 
IQP HM23   3HM2   H 0 0 N N N 11.281 8.596  5.566  -2.344 -0.305 -2.600 HM23   IQP 30 
IQP "H3'1" "1H3'" H 0 0 N N N 11.776 9.266  1.844  -0.443 -2.155 -4.073 "H3'1" IQP 31 
IQP "H3'2" "2H3'" H 0 0 N N N 12.874 9.385  3.117  -0.514 -0.379 -4.158 "H3'2" IQP 32 
IQP HN4    HN4    H 0 1 N N N 11.947 7.322  4.156  1.581  -1.234 -4.789 HN4    IQP 33 
IQP "H5'1" "1H5'" H 0 0 N N N 10.104 7.002  1.794  2.898  0.269  -3.578 "H5'1" IQP 34 
IQP "H5'2" "2H5'" H 0 0 N N N 10.350 5.830  2.949  1.270  0.915  -3.893 "H5'2" IQP 35 
IQP "H6'1" "1H6'" H 0 0 N N N 9.571  7.385  4.873  2.219  -0.420 -1.316 "H6'1" IQP 36 
IQP "H6'2" "2H6'" H 0 0 N N N 8.360  7.248  3.698  1.859  1.310  -1.541 "H6'2" IQP 37 
# 
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 
IQP C1    C2     DOUB Y N 1  
IQP C1    C10    SING Y N 2  
IQP C1    S      SING N N 3  
IQP C2    C3     SING Y N 4  
IQP C2    H2     SING N N 5  
IQP C3    C4     DOUB Y N 6  
IQP C3    H3     SING N N 7  
IQP C4    C5     SING Y N 8  
IQP C4    H4     SING N N 9  
IQP C5    C6     SING Y N 10 
IQP C5    C10    DOUB Y N 11 
IQP C6    N7     DOUB Y N 12 
IQP C6    H6     SING N N 13 
IQP N7    C8     SING Y N 14 
IQP C8    C9     DOUB Y N 15 
IQP C8    H8     SING N N 16 
IQP C9    C10    SING Y N 17 
IQP C9    H9     SING N N 18 
IQP S     O1     DOUB N N 19 
IQP S     O2     DOUB N N 20 
IQP S     "N1'"  SING N N 21 
IQP "N1'" "C2'"  SING N N 22 
IQP "N1'" "C6'"  SING N N 23 
IQP "C2'" CM2    SING N N 24 
IQP "C2'" "C3'"  SING N N 25 
IQP "C2'" "H2'"  SING N N 26 
IQP CM2   HM21   SING N N 27 
IQP CM2   HM22   SING N N 28 
IQP CM2   HM23   SING N N 29 
IQP "C3'" "N4'"  SING N N 30 
IQP "C3'" "H3'1" SING N N 31 
IQP "C3'" "H3'2" SING N N 32 
IQP "N4'" "C5'"  SING N N 33 
IQP "N4'" HN4    SING N N 34 
IQP "C5'" "C6'"  SING N N 35 
IQP "C5'" "H5'1" SING N N 36 
IQP "C5'" "H5'2" SING N N 37 
IQP "C6'" "H6'1" SING N N 38 
IQP "C6'" "H6'2" SING N N 39 
# 
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 
IQP SMILES           ACDLabs              10.04 O=S(=O)(c2c1ccncc1ccc2)N3C(C)CNCC3                                                                                   
IQP InChI            InChI                1.02b InChI=1/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1 
IQP InChIKey         InChI                1.02b BDVFVCGFMNCYPV-NSHDSACABA                                                                                            
IQP SMILES_CANONICAL CACTVS               3.341 C[C@H]1CNCCN1[S](=O)(=O)c2cccc3cnccc23                                                                               
IQP SMILES           CACTVS               3.341 C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23                                                                                
IQP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1CNCC[N@]1S(=O)(=O)c2cccc3c2ccnc3                                                                              
IQP SMILES           "OpenEye OEToolkits" 1.5.0 CC1CNCCN1S(=O)(=O)c2cccc3c2ccnc3                                                                                     
# 
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 
IQP "SYSTEMATIC NAME" ACDLabs              10.04 5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline  
IQP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(1R,2S)-2-methylpiperazin-1-yl]sulfonylisoquinoline 
# 
