data_IQU
# 
_chem_comp.id                                    IQU 
_chem_comp.name                                  "N-(2-AMINOETHYL)ISOQUINOLINE-5-SULFONAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 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                     2006-04-18 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        251.305 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IQU 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
IQU C1     C1     C 0 1 Y N N 6.909  -1.821 10.733 -0.420 -0.946 0.081  C1     IQU 1  
IQU C2     C2     C 0 1 Y N N 5.650  -2.424 10.696 -0.622 -1.853 1.078  C2     IQU 2  
IQU C3     C3     C 0 1 Y N N 5.471  -3.724 10.225 -1.745 -1.779 1.900  C3     IQU 3  
IQU C4     C4     C 0 1 Y N N 6.534  -4.495 9.768  -2.675 -0.798 1.732  C4     IQU 4  
IQU C5     C5     C 0 1 Y N N 7.828  -3.992 9.763  -2.501 0.154  0.715  C5     IQU 5  
IQU C6     C6     C 0 1 Y N N 8.897  -4.754 9.307  -3.427 1.187  0.494  C6     IQU 6  
IQU N7     N7     N 0 1 Y N N 10.138 -4.245 9.313  -3.221 2.053  -0.469 N7     IQU 7  
IQU C8     C8     C 0 1 Y N N 10.401 -3.002 9.750  -2.161 2.005  -1.264 C8     IQU 8  
IQU C9     C9     C 0 1 Y N N 9.396  -2.162 10.225 -1.206 1.043  -1.133 C9     IQU 9  
IQU C10    C10    C 0 1 Y N N 8.080  -2.616 10.251 -1.354 0.080  -0.117 C10    IQU 10 
IQU S      S      S 0 1 N N N 7.050  -0.324 11.287 1.007  -1.059 -0.946 S      IQU 11 
IQU O1     O1     O 0 1 N N N 7.643  -0.358 12.593 1.772  -2.138 -0.427 O1     IQU 12 
IQU O2     O2     O 0 1 N N N 7.883  0.453  10.411 0.531  -0.956 -2.281 O2     IQU 13 
IQU "N1'"  "N1'"  N 0 1 N N N 5.607  0.388  11.338 1.914  0.302  -0.685 "N1'"  IQU 14 
IQU "C2'"  "C2'"  C 0 1 N N N 4.811  0.448  12.554 2.513  0.541  0.630  "C2'"  IQU 15 
IQU "C3'"  "C3'"  C 0 1 N N N 3.315  0.428  12.256 3.590  1.622  0.510  "C3'"  IQU 16 
IQU "N4'"  "N4'"  N 0 1 N N N 2.521  0.628  13.455 4.191  1.862  1.829  "N4'"  IQU 17 
IQU H2     H2     H 0 1 N N N 4.791  -1.868 11.042 0.099  -2.641 1.234  H2     IQU 18 
IQU H3     H3     H 0 1 N N N 4.476  -4.145 10.215 -1.880 -2.511 2.682  H3     IQU 19 
IQU H4     H4     H 0 1 N N N 6.351  -5.498 9.412  -3.541 -0.754 2.376  H4     IQU 20 
IQU H6     H6     H 0 1 N N N 8.728  -5.758 8.947  -4.306 1.267  1.116  H6     IQU 21 
IQU H8     H8     H 0 1 N N N 11.420 -2.644 9.733  -2.052 2.750  -2.039 H8     IQU 22 
IQU H9     H9     H 0 1 N N N 9.636  -1.167 10.570 -0.351 1.022  -1.791 H9     IQU 23 
IQU "H1'"  "H1'"  H 0 1 N N N 5.772  1.340  11.082 2.048  0.940  -1.403 "H1'"  IQU 24 
IQU "H2'1" "1H2'" H 0 0 N N N 5.045  1.391  13.070 2.963  -0.381 0.998  "H2'1" IQU 25 
IQU "H2'2" "2H2'" H 0 0 N N N 5.057  -0.423 13.179 1.742  0.872  1.326  "H2'2" IQU 26 
IQU "H3'1" "1H3'" H 0 0 N N N 3.062  -0.558 11.839 3.140  2.544  0.143  "H3'1" IQU 27 
IQU "H3'2" "2H3'" H 0 0 N N N 3.087  1.235  11.544 4.361  1.291  -0.185 "H3'2" IQU 28 
IQU "H4'1" "1H4'" H 0 0 N N N 2.008  1.483  13.376 4.891  2.578  1.703  "H4'1" IQU 29 
IQU "H4'2" "2H4'" H 0 0 N N N 3.124  0.674  14.251 3.468  2.263  2.408  "H4'2" IQU 30 
# 
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 
IQU C1    C2     DOUB Y N 1  
IQU C1    C10    SING Y N 2  
IQU C1    S      SING N N 3  
IQU C2    C3     SING Y N 4  
IQU C2    H2     SING N N 5  
IQU C3    C4     DOUB Y N 6  
IQU C3    H3     SING N N 7  
IQU C4    C5     SING Y N 8  
IQU C4    H4     SING N N 9  
IQU C5    C6     DOUB Y N 10 
IQU C5    C10    SING Y N 11 
IQU C6    N7     SING Y N 12 
IQU C6    H6     SING N N 13 
IQU N7    C8     DOUB Y N 14 
IQU C8    C9     SING Y N 15 
IQU C8    H8     SING N N 16 
IQU C9    C10    DOUB Y N 17 
IQU C9    H9     SING N N 18 
IQU S     O1     DOUB N N 19 
IQU S     O2     DOUB N N 20 
IQU S     "N1'"  SING N N 21 
IQU "N1'" "C2'"  SING N N 22 
IQU "N1'" "H1'"  SING N N 23 
IQU "C2'" "C3'"  SING N N 24 
IQU "C2'" "H2'1" SING N N 25 
IQU "C2'" "H2'2" SING N N 26 
IQU "C3'" "N4'"  SING N N 27 
IQU "C3'" "H3'1" SING N N 28 
IQU "C3'" "H3'2" SING N N 29 
IQU "N4'" "H4'1" SING N N 30 
IQU "N4'" "H4'2" SING N N 31 
# 
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 
IQU SMILES           ACDLabs              10.04 "O=S(=O)(c1cccc2c1ccnc2)NCCN"                                                                
IQU SMILES_CANONICAL CACTVS               3.341 "NCCN[S](=O)(=O)c1cccc2cnccc12"                                                              
IQU SMILES           CACTVS               3.341 "NCCN[S](=O)(=O)c1cccc2cnccc12"                                                              
IQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)S(=O)(=O)NCCN"                                                              
IQU SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2cnccc2c(c1)S(=O)(=O)NCCN"                                                              
IQU InChI            InChI                1.03  "InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2" 
IQU InChIKey         InChI                1.03  DCVZSHVZGVWQKV-UHFFFAOYSA-N                                                                  
# 
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 
IQU "SYSTEMATIC NAME" ACDLabs              10.04 "N-(2-aminoethyl)isoquinoline-5-sulfonamide" 
IQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(2-aminoethyl)isoquinoline-5-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
IQU "Create component"  2006-04-18 EBI  
IQU "Modify descriptor" 2011-06-04 RCSB 
# 
