data_6TV
# 
_chem_comp.id                                    6TV 
_chem_comp.name                                  "~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 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                     2016-06-22 
_chem_comp.pdbx_modified_date                    2018-01-12 
_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                        293.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6TV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5LCQ 
_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 
6TV C10 C1  C 0 1 Y N N 14.946 -23.670 -25.873 2.275  0.434  0.079  C10 6TV 1  
6TV C11 C2  C 0 1 Y N N 15.150 -25.062 -25.753 2.073  0.763  1.432  C11 6TV 2  
6TV C12 C3  C 0 1 Y N N 16.032 -25.526 -24.825 2.631  1.907  1.917  C12 6TV 3  
6TV C13 C4  C 0 1 Y N N 16.570 -23.435 -24.102 3.584  2.469  -0.118 C13 6TV 4  
6TV O1  O1  O 0 1 N N N 12.602 -25.199 -27.229 1.523  -2.086 1.659  O1  6TV 5  
6TV S   S1  S 0 1 N N N 13.064 -24.023 -27.911 0.776  -1.837 0.476  S   6TV 6  
6TV O   O2  O 0 1 N N N 13.812 -24.154 -29.126 0.344  -2.867 -0.402 O   6TV 7  
6TV N1  N1  N 0 1 N N N 11.745 -23.157 -28.242 -0.586 -1.020 0.945  N1  6TV 8  
6TV C4  C5  C 0 1 N N N 10.776 -22.897 -27.169 -1.546 -0.558 -0.060 C4  6TV 9  
6TV C3  C6  C 0 1 N N N 9.626  -22.045 -27.638 -2.870 -0.209 0.622  C3  6TV 10 
6TV N   N2  N 0 1 N N N 8.780  -22.783 -28.620 -3.833 0.254  -0.386 N   6TV 11 
6TV C2  C7  C 0 1 N N N 7.615  -21.961 -29.061 -5.119 0.600  0.234  C2  6TV 12 
6TV C1  C8  C 0 1 N N N 6.654  -22.577 -29.945 -6.094 1.076  -0.844 C1  6TV 13 
6TV C   C9  C 0 1 N N N 5.618  -21.550 -30.364 -7.433 1.436  -0.199 C   6TV 14 
6TV C5  C10 C 0 1 Y N N 14.034 -23.056 -26.787 1.740  -0.728 -0.496 C5  6TV 15 
6TV N2  N3  N 0 1 Y N N 16.736 -24.740 -23.997 3.354  2.712  1.151  N2  6TV 16 
6TV C9  C11 C 0 1 Y N N 15.692 -22.815 -25.024 3.054  1.315  -0.716 C9  6TV 17 
6TV C8  C12 C 0 1 Y N N 15.527 -21.413 -25.122 3.271  1.009  -2.069 C8  6TV 18 
6TV C7  C13 C 0 1 Y N N 14.649 -20.877 -26.019 2.732  -0.125 -2.596 C7  6TV 19 
6TV C6  C14 C 0 1 Y N N 13.899 -21.693 -26.850 1.972  -0.991 -1.812 C6  6TV 20 
6TV H1  H1  H 0 1 N N N 14.613 -25.750 -26.389 1.487  0.121  2.073  H1  6TV 21 
6TV H2  H2  H 0 1 N N N 16.174 -26.594 -24.751 2.480  2.165  2.954  H2  6TV 22 
6TV H3  H3  H 0 1 N N N 17.141 -22.799 -23.442 4.180  3.155  -0.701 H3  6TV 23 
6TV H4  H4  H 0 1 N N N 12.055 -22.268 -28.579 -0.748 -0.848 1.886  H4  6TV 24 
6TV H5  H5  H 0 1 N N N 10.381 -23.858 -26.807 -1.151 0.325  -0.561 H5  6TV 25 
6TV H6  H6  H 0 1 N N N 11.289 -22.378 -26.346 -1.712 -1.348 -0.793 H6  6TV 26 
6TV H7  H7  H 0 1 N N N 10.022 -21.137 -28.116 -3.265 -1.093 1.123  H7  6TV 27 
6TV H8  H8  H 0 1 N N N 9.009  -21.764 -26.771 -2.704 0.580  1.355  H8  6TV 28 
6TV H9  H9  H 0 1 N N N 8.443  -23.622 -28.193 -3.956 -0.435 -1.112 H9  6TV 29 
6TV H11 H11 H 0 1 N N N 8.015  -21.075 -29.576 -5.530 -0.279 0.733  H11 6TV 30 
6TV H12 H12 H 0 1 N N N 7.074  -21.646 -28.156 -4.969 1.394  0.965  H12 6TV 31 
6TV H13 H13 H 0 1 N N N 6.156  -23.408 -29.423 -5.683 1.955  -1.343 H13 6TV 32 
6TV H14 H14 H 0 1 N N N 7.170  -22.961 -30.837 -6.245 0.282  -1.575 H14 6TV 33 
6TV H15 H15 H 0 1 N N N 4.886  -22.020 -31.037 -8.128 1.776  -0.967 H15 6TV 34 
6TV H16 H16 H 0 1 N N N 5.101  -21.166 -29.472 -7.844 0.558  0.300  H16 6TV 35 
6TV H17 H17 H 0 1 N N N 6.116  -20.719 -30.886 -7.283 2.231  0.532  H17 6TV 36 
6TV H18 H18 H 0 1 N N N 16.101 -20.761 -24.481 3.861  1.669  -2.688 H18 6TV 37 
6TV H19 H19 H 0 1 N N N 14.538 -19.805 -26.082 2.899  -0.359 -3.637 H19 6TV 38 
6TV H20 H20 H 0 1 N N N 13.205 -21.254 -27.551 1.560  -1.886 -2.256 H20 6TV 39 
# 
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 
6TV C   C1  SING N N 1  
6TV C1  C2  SING N N 2  
6TV O   S   DOUB N N 3  
6TV C2  N   SING N N 4  
6TV N   C3  SING N N 5  
6TV N1  S   SING N N 6  
6TV N1  C4  SING N N 7  
6TV S   O1  DOUB N N 8  
6TV S   C5  SING N N 9  
6TV C3  C4  SING N N 10 
6TV C6  C5  DOUB Y N 11 
6TV C6  C7  SING Y N 12 
6TV C5  C10 SING Y N 13 
6TV C7  C8  DOUB Y N 14 
6TV C10 C11 DOUB Y N 15 
6TV C10 C9  SING Y N 16 
6TV C11 C12 SING Y N 17 
6TV C8  C9  SING Y N 18 
6TV C9  C13 DOUB Y N 19 
6TV C12 N2  DOUB Y N 20 
6TV C13 N2  SING Y N 21 
6TV C11 H1  SING N N 22 
6TV C12 H2  SING N N 23 
6TV C13 H3  SING N N 24 
6TV N1  H4  SING N N 25 
6TV C4  H5  SING N N 26 
6TV C4  H6  SING N N 27 
6TV C3  H7  SING N N 28 
6TV C3  H8  SING N N 29 
6TV N   H9  SING N N 30 
6TV C2  H11 SING N N 31 
6TV C2  H12 SING N N 32 
6TV C1  H13 SING N N 33 
6TV C1  H14 SING N N 34 
6TV C   H15 SING N N 35 
6TV C   H16 SING N N 36 
6TV C   H17 SING N N 37 
6TV C8  H18 SING N N 38 
6TV C7  H19 SING N N 39 
6TV C6  H20 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 
6TV InChI            InChI                1.03  "InChI=1S/C14H19N3O2S/c1-2-7-15-9-10-17-20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11,15,17H,2,7,9-10H2,1H3" 
6TV InChIKey         InChI                1.03  CKDFSYRDWGXMGE-UHFFFAOYSA-N                                                                                      
6TV SMILES_CANONICAL CACTVS               3.385 "CCCNCCN[S](=O)(=O)c1cccc2cnccc12"                                                                               
6TV SMILES           CACTVS               3.385 "CCCNCCN[S](=O)(=O)c1cccc2cnccc12"                                                                               
6TV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCNCCNS(=O)(=O)c1cccc2c1ccnc2"                                                                                 
6TV SMILES           "OpenEye OEToolkits" 2.0.5 "CCCNCCNS(=O)(=O)c1cccc2c1ccnc2"                                                                                 
# 
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 
6TV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[2-(propylamino)ethyl]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 
6TV "Create component" 2016-06-22 EBI  
6TV "Initial release"  2018-01-17 RCSB 
# 
