data_G95
# 
_chem_comp.id                                    G95 
_chem_comp.name                                  N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-25 
_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                        362.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G95 
_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        3E87 
_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 
G95 C1   C1   C 0 1 N N N 36.409 -9.534  5.574  -4.137 0.953  1.735  C1   G95 1  
G95 C2   C2   C 0 1 N N S 35.442 -10.693 5.657  -3.808 0.696  0.263  C2   G95 2  
G95 C3   C3   C 0 1 N N N 35.840 -12.892 6.547  -1.613 1.703  -0.063 C3   G95 3  
G95 C4   C4   C 0 1 Y N N 35.822 -13.709 7.711  -0.161 1.597  -0.227 C4   G95 4  
G95 C5   C5   C 0 1 Y N N 35.710 -13.436 9.057  0.691  2.652  -0.397 C5   G95 5  
G95 C9   C9   C 0 1 Y N N 36.184 -17.520 10.814 4.454  0.676  -1.635 C9   G95 6  
G95 C10  C10  C 0 1 Y N N 36.290 -18.847 11.159 5.694  0.069  -1.706 C10  G95 7  
G95 C8   C8   C 0 1 Y N N 35.978 -17.156 9.503  3.591  0.346  -0.586 C8   G95 8  
G95 C7   C7   C 0 1 Y N N 35.883 -15.772 9.092  2.259  0.967  -0.470 C7   G95 9  
G95 C6   C6   C 0 1 Y N N 35.749 -14.621 9.844  2.009  2.309  -0.530 C6   G95 10 
G95 S1   S1   S 0 1 Y N N 35.968 -15.387 7.424  0.752  0.094  -0.227 S1   G95 11 
G95 O1   O1   O 0 1 N N N 35.938 -13.389 5.431  -2.149 2.796  -0.072 O1   G95 12 
G95 N1   N1   N 0 1 N N N 36.242 -8.935  4.230  -3.407 2.139  2.200  N1   G95 13 
G95 C12  C12  C 0 1 Y N N 35.700 -19.648 6.866  4.372  -2.055 2.047  C12  G95 14 
G95 C13  C13  C 0 1 Y N N 35.690 -18.315 7.187  3.458  -1.199 1.557  C13  G95 15 
G95 C14  C14  C 0 1 Y N N 35.889 -18.195 8.588  4.037  -0.602 0.356  C14  G95 16 
G95 C15  C15  C 0 1 Y N N 34.032 -10.211 5.722  -4.459 -0.589 -0.181 C15  G95 17 
G95 N2   N2   N 0 1 N N N 35.744 -11.542 6.783  -2.356 0.590  0.099  N2   G95 18 
G95 C16  C16  C 0 1 Y N N 33.141 -10.656 4.772  -5.642 -0.553 -0.895 C16  G95 19 
G95 C17  C17  C 0 1 Y N N 31.834 -10.232 4.802  -6.239 -1.732 -1.302 C17  G95 20 
G95 C18  C18  C 0 1 Y N N 31.419 -9.363  5.780  -5.652 -2.945 -0.996 C18  G95 21 
G95 N3   N3   N 0 1 Y N N 36.213 -19.880 10.320 6.086  -0.814 -0.810 N3   G95 22 
G95 C19  C19  C 0 1 Y N N 32.305 -8.915  6.732  -4.469 -2.981 -0.282 C19  G95 23 
G95 C20  C20  C 0 1 Y N N 33.612 -9.340  6.704  -3.870 -1.802 0.121  C20  G95 24 
G95 C11  C11  C 0 1 Y N N 36.010 -19.484 9.065  5.315  -1.172 0.209  C11  G95 25 
G95 N4   N4   N 0 1 Y N N 35.897 -20.348 8.017  5.486  -2.050 1.253  N4   G95 26 
G95 H1   H1   H 0 1 N N N 36.186 -8.792  6.355  -5.209 1.120  1.844  H1   G95 27 
G95 H1A  H1A  H 0 1 N N N 37.444 -9.873  5.729  -3.842 0.088  2.329  H1A  G95 28 
G95 H2   H2   H 0 1 N N N 35.557 -11.290 4.740  -4.183 1.521  -0.343 H2   G95 29 
G95 H5   H5   H 0 1 N N N 35.605 -12.442 9.466  0.351  3.677  -0.426 H5   G95 30 
G95 H9   H9   H 0 1 N N N 36.263 -16.759 11.576 4.157  1.401  -2.379 H9   G95 31 
G95 H10  H10  H 0 1 N N N 36.450 -19.072 12.203 6.359  0.326  -2.517 H10  G95 32 
G95 H6   H6   H 0 1 N N N 35.681 -14.621 10.922 2.790  3.041  -0.671 H6   G95 33 
G95 HN1  HN1  H 0 1 N N N 36.204 -7.939  4.311  -3.608 2.330  3.171  HN1  G95 34 
G95 HN1A HN1A H 0 0 N N N 37.016 -9.193  3.652  -2.415 2.035  2.050  HN1A G95 35 
G95 H12  H12  H 0 1 N N N 35.574 -20.067 5.879  4.245  -2.656 2.935  H12  G95 36 
G95 H13  H13  H 0 1 N N N 35.554 -17.498 6.494  2.483  -0.993 1.972  H13  G95 37 
G95 HN2  HN2  H 0 1 N N N 35.878 -11.163 7.699  -1.929 -0.281 0.106  HN2  G95 38 
G95 H16  H16  H 0 1 N N N 33.469 -11.339 4.002  -6.100 0.395  -1.135 H16  G95 39 
G95 H17  H17  H 0 1 N N N 31.135 -10.582 4.057  -7.163 -1.704 -1.860 H17  G95 40 
G95 H18  H18  H 0 1 N N N 30.392 -9.029  5.802  -6.119 -3.866 -1.313 H18  G95 41 
G95 H19  H19  H 0 1 N N N 31.975 -8.231  7.500  -4.011 -3.929 -0.043 H19  G95 42 
G95 H20  H20  H 0 1 N N N 34.309 -8.991  7.451  -2.943 -1.829 0.675  H20  G95 43 
G95 HN4  HN4  H 0 1 N N N 35.951 -21.344 8.083  6.280  -2.586 1.404  HN4  G95 44 
# 
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 
G95 C1  C2   SING N N 1  
G95 C1  N1   SING N N 2  
G95 C2  C15  SING N N 3  
G95 C2  N2   SING N N 4  
G95 C3  C4   SING N N 5  
G95 C3  O1   DOUB N N 6  
G95 C3  N2   SING N N 7  
G95 C4  C5   DOUB N N 8  
G95 C4  S1   SING N N 9  
G95 C5  C6   SING N N 10 
G95 C9  C10  DOUB Y N 11 
G95 C9  C8   SING Y N 12 
G95 C10 N3   SING Y N 13 
G95 C8  C7   SING N N 14 
G95 C8  C14  DOUB Y N 15 
G95 C7  C6   DOUB Y N 16 
G95 C7  S1   SING N N 17 
G95 C12 C13  DOUB Y N 18 
G95 C12 N4   SING N N 19 
G95 C13 C14  SING N N 20 
G95 C14 C11  SING Y N 21 
G95 C15 C16  DOUB Y N 22 
G95 C15 C20  SING Y N 23 
G95 C16 C17  SING N N 24 
G95 C17 C18  DOUB N N 25 
G95 C18 C19  SING N N 26 
G95 N3  C11  DOUB Y N 27 
G95 C19 C20  DOUB Y N 28 
G95 C11 N4   SING N N 29 
G95 C1  H1   SING Y N 30 
G95 C1  H1A  SING N N 31 
G95 C2  H2   SING Y N 32 
G95 C5  H5   SING Y N 33 
G95 C9  H9   SING Y N 34 
G95 C10 H10  SING N N 35 
G95 C6  H6   SING Y N 36 
G95 N1  HN1  SING N N 37 
G95 N1  HN1A SING Y N 38 
G95 C12 H12  SING N N 39 
G95 C13 H13  SING Y N 40 
G95 N2  HN2  SING N N 41 
G95 C16 H16  SING Y N 42 
G95 C17 H17  SING Y N 43 
G95 C18 H18  SING N N 44 
G95 C19 H19  SING N N 45 
G95 C20 H20  SING Y N 46 
G95 N4  HN4  SING N N 47 
# 
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 
G95 SMILES           ACDLabs              10.04 O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc4)CN                                                                                                                    
G95 InChI            InChI                1.02b InChI=1/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1/f/h23-24H 
G95 InChIKey         InChI                1.02b TWYNGDRSMHRPSY-ZOSGDPCKDG                                                                                                                                      
G95 SMILES_CANONICAL CACTVS               3.341 NC[C@@H](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4                                                                                                              
G95 SMILES           CACTVS               3.341 NC[CH](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4                                                                                                                
G95 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)[C@@H](CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4                                                                                                            
G95 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4                                                                                                                 
# 
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 
G95 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide  
G95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(1S)-2-amino-1-phenyl-ethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide 
# 
