data_815
# 
_chem_comp.id                                    815 
_chem_comp.name                                  "THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H19 N5 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         RPR208815 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-22 
_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                        453.537 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     815 
_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        1F0R 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
815 C1   C1   C 0 1 Y N N 7.741  9.124  22.848 -1.853 0.174  2.925  C1   815 1  
815 C2   C2   C 0 1 Y N N 9.088  9.459  23.141 -2.020 1.121  3.892  C2   815 2  
815 C3   C3   C 0 1 Y N N 9.755  8.881  24.272 -1.354 0.979  5.118  C3   815 3  
815 C4   C4   C 0 1 Y N N 9.068  7.936  25.149 -0.514 -0.142 5.332  C4   815 4  
815 C5   C5   C 0 1 Y N N 7.730  7.587  24.881 -0.371 -1.097 4.318  C5   815 5  
815 C6   C6   C 0 1 Y N N 7.017  8.206  23.671 -1.032 -0.930 3.138  C6   815 6  
815 C10  C10  C 0 1 Y N N 11.109 9.226  24.546 -1.485 1.922  6.156  C10  815 7  
815 C11  C11  C 0 1 Y N N 11.721 8.629  25.665 -0.809 1.718  7.318  C11  815 8  
815 N12  N12  N 0 1 Y N N 11.081 7.738  26.496 -0.032 0.658  7.502  N12  815 9  
815 C13  C13  C 0 1 Y N N 9.772  7.388  26.254 0.140  -0.266 6.577  C13  815 10 
815 C16  C16  C 0 1 Y N N 7.785  1.092  19.612 -0.893 -0.668 -5.124 C16  815 11 
815 C17  C17  C 0 1 Y N N 9.061  0.952  19.084 -1.700 -1.421 -5.950 C17  815 12 
815 C18  C18  C 0 1 Y N N 9.271  0.442  17.774 -2.874 -0.846 -6.414 C18  815 13 
815 C19  C19  C 0 1 Y N N 8.140  0.076  17.003 -3.175 0.450  -6.024 C19  815 14 
815 N20  N20  N 0 1 Y N N 6.878  0.204  17.505 -2.392 1.143  -5.238 N20  815 15 
815 C21  C21  C 0 1 Y N N 6.674  0.700  18.780 -1.236 0.649  -4.749 C21  815 16 
815 C25  C25  C 0 1 Y N N 5.416  0.914  19.496 -0.276 1.296  -3.870 C25  815 17 
815 C26  C26  C 0 1 Y N N 5.616  1.440  20.782 0.828  0.630  -3.497 C26  815 18 
815 S27  S27  S 0 1 Y N N 7.285  1.667  21.122 0.652  -0.950 -4.303 S27  815 19 
815 N28  N28  N 0 1 N N N 5.545  6.538  22.624 0.256  -1.584 1.188  N28  815 20 
815 C29  C29  C 0 1 N N N 5.064  5.365  23.092 0.154  -0.812 0.092  C29  815 21 
815 C30  C30  C 0 1 N N S 5.212  4.318  22.002 1.516  -0.624 -0.538 C30  815 22 
815 C31  C31  C 0 1 N N N 5.424  5.165  20.741 2.510  -1.058 0.563  C31  815 23 
815 C32  C32  C 0 1 N N N 6.040  6.455  21.245 1.642  -2.012 1.413  C32  815 24 
815 N37  N37  N 0 1 N N N 4.025  3.498  21.911 1.731  0.779  -0.898 N37  815 25 
815 S38  S38  S 0 1 N N N 4.236  1.779  21.803 2.135  1.182  -2.453 S38  815 26 
815 O39  O39  O 0 1 N N N 2.991  1.409  21.164 2.097  2.602  -2.506 O39  815 27 
815 O40  O40  O 0 1 N N N 4.508  1.377  23.158 3.258  0.376  -2.781 O40  815 28 
815 O41  O41  O 0 1 N N N 4.591  5.149  24.202 -0.877 -0.331 -0.324 O41  815 29 
815 N42  N42  N 0 1 N N N 9.224  6.513  27.114 0.964  -1.350 6.824  N42  815 30 
815 C43  C43  C 0 1 N N N 5.599  7.797  23.385 -0.872 -1.955 2.045  C43  815 31 
815 H11  1H1  H 0 1 N N N 7.251  9.581  21.971 -2.366 0.282  1.981  H11  815 32 
815 H21  1H2  H 0 1 N N N 9.618  10.171 22.487 -2.659 1.973  3.715  H21  815 33 
815 H51  1H5  H 0 1 N N N 7.266  6.869  25.579 0.261  -1.959 4.468  H51  815 34 
815 H101 1H10 H 0 0 N N N 11.666 9.934  23.910 -2.113 2.792  6.031  H101 815 35 
815 H111 1H11 H 0 0 N N N 12.768 8.875  25.906 -0.908 2.439  8.116  H111 815 36 
815 H171 1H17 H 0 0 N N N 9.917  1.249  19.712 -1.426 -2.427 -6.229 H171 815 37 
815 H181 1H18 H 0 0 N N N 10.289 0.332  17.364 -3.539 -1.396 -7.064 H181 815 38 
815 H191 1H19 H 0 0 N N N 8.245  -0.321 15.979 -4.088 0.903  -6.382 H191 815 39 
815 H251 1H25 H 0 0 N N N 4.408  0.698  19.102 -0.447 2.304  -3.523 H251 815 40 
815 H301 1H30 H 0 0 N N N 6.044  3.598  22.180 1.617  -1.262 -1.416 H301 815 41 
815 H311 1H31 H 0 0 N N N 6.020  4.656  19.947 2.839  -0.201 1.152  H311 815 42 
815 H312 2H31 H 0 0 N N N 4.501  5.310  20.131 3.363  -1.584 0.134  H312 815 43 
815 H321 1H32 H 0 0 N N N 5.823  7.350  20.617 1.899  -1.918 2.467  H321 815 44 
815 H322 2H32 H 0 0 N N N 7.148  6.512  21.143 1.777  -3.041 1.081  H322 815 45 
815 H371 1H37 H 0 0 N N N 3.456  3.816  21.126 1.637  1.472  -0.226 H371 815 46 
815 H421 1H42 H 0 0 N N N 9.729  6.119  27.907 1.416  -1.432 7.678  H421 815 47 
815 H422 2H42 H 0 0 N N N 8.863  5.732  26.565 1.086  -2.031 6.144  H422 815 48 
815 H431 1H43 H 0 0 N N N 4.995  7.734  24.320 -0.685 -2.933 2.490  H431 815 49 
815 H432 2H43 H 0 0 N N N 5.035  8.609  22.870 -1.783 -1.996 1.449  H432 815 50 
# 
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 
815 C1  C2   DOUB Y N 1  
815 C1  C6   SING Y N 2  
815 C1  H11  SING N N 3  
815 C2  C3   SING Y N 4  
815 C2  H21  SING N N 5  
815 C3  C4   DOUB Y N 6  
815 C3  C10  SING Y N 7  
815 C4  C5   SING Y N 8  
815 C4  C13  SING Y N 9  
815 C5  C6   DOUB Y N 10 
815 C5  H51  SING N N 11 
815 C6  C43  SING N N 12 
815 C10 C11  DOUB Y N 13 
815 C10 H101 SING N N 14 
815 C11 N12  SING Y N 15 
815 C11 H111 SING N N 16 
815 N12 C13  DOUB Y N 17 
815 C13 N42  SING N N 18 
815 C16 C17  SING Y N 19 
815 C16 C21  DOUB Y N 20 
815 C16 S27  SING Y N 21 
815 C17 C18  DOUB Y N 22 
815 C17 H171 SING N N 23 
815 C18 C19  SING Y N 24 
815 C18 H181 SING N N 25 
815 C19 N20  DOUB Y N 26 
815 C19 H191 SING N N 27 
815 N20 C21  SING Y N 28 
815 C21 C25  SING Y N 29 
815 C25 C26  DOUB Y N 30 
815 C25 H251 SING N N 31 
815 C26 S27  SING Y N 32 
815 C26 S38  SING N N 33 
815 N28 C29  SING N N 34 
815 N28 C32  SING N N 35 
815 N28 C43  SING N N 36 
815 C29 C30  SING N N 37 
815 C29 O41  DOUB N N 38 
815 C30 C31  SING N N 39 
815 C30 N37  SING N N 40 
815 C30 H301 SING N N 41 
815 C31 C32  SING N N 42 
815 C31 H311 SING N N 43 
815 C31 H312 SING N N 44 
815 C32 H321 SING N N 45 
815 C32 H322 SING N N 46 
815 N37 S38  SING N N 47 
815 N37 H371 SING N N 48 
815 S38 O39  DOUB N N 49 
815 S38 O40  DOUB N N 50 
815 N42 H421 SING N N 51 
815 N42 H422 SING N N 52 
815 C43 H431 SING N N 53 
815 C43 H432 SING N N 54 
# 
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 
815 SMILES           ACDLabs              10.04 O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5                                                                                                                                  
815 InChI            InChI                1.02b InChI=1/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1/f/h22H2 
815 InChIKey         InChI                1.02b NVKDOURNRJCKJE-RQEBUGBQDV                                                                                                                                                             
815 SMILES_CANONICAL CACTVS               3.341 Nc1nccc2ccc(CN3CC[C@H](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12                                                                                                                            
815 SMILES           CACTVS               3.341 Nc1nccc2ccc(CN3CC[CH](N[S](=O)(=O)c4sc5cccnc5c4)C3=O)cc12                                                                                                                             
815 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1                                                                                                                          
815 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4ccc5ccnc(c5c4)N)nc1                                                                                                                              
# 
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 
815 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide  
815 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxo-pyrrolidin-3-yl]thieno[4,5-b]pyridine-2-sulfonamide 
# 
