data_9JN
# 
_chem_comp.id                                    9JN 
_chem_comp.name                                  "~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-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                     2017-05-25 
_chem_comp.pdbx_modified_date                    2017-07-07 
_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                     9JN 
_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        5NPK 
_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 
9JN C1  C1  C 0 1 Y N N 23.741 40.636 52.323 7.075  -1.628 0.648  C1  9JN 1  
9JN C2  C2  C 0 1 Y N N 24.661 41.423 52.934 7.085  -0.329 1.120  C2  9JN 2  
9JN C3  C3  C 0 1 Y N N 23.293 39.486 52.913 6.014  -2.080 -0.113 C3  9JN 3  
9JN C4  C4  C 0 1 Y N N 30.923 34.801 59.675 -6.151 -1.136 -1.696 C4  9JN 4  
9JN C5  C5  C 0 1 Y N N 29.787 34.904 58.902 -4.864 -0.983 -1.213 C5  9JN 5  
9JN C6  C6  C 0 1 Y N N 25.132 41.018 54.156 6.033  0.519  0.829  C6  9JN 6  
9JN C7  C7  C 0 1 Y N N 23.749 39.071 54.141 4.962  -1.231 -0.404 C7  9JN 7  
9JN C8  C8  C 0 1 Y N N 26.765 35.427 56.998 -1.068 0.724  0.447  C8  9JN 8  
9JN C9  C9  C 0 1 Y N N 31.295 33.613 60.243 -7.203 -0.528 -1.029 C9  9JN 9  
9JN C10 C10 C 0 1 Y N N 27.690 31.983 58.347 -3.970 0.941  1.750  C10 9JN 10 
9JN C11 C11 C 0 1 Y N N 25.941 33.290 56.630 -1.705 -1.484 0.252  C11 9JN 11 
9JN C12 C12 C 0 1 Y N N 29.065 33.731 58.759 -4.681 -0.214 -0.064 C12 9JN 12 
9JN C13 C13 C 0 1 Y N N 26.914 34.033 57.253 -2.096 -0.202 0.477  C13 9JN 13 
9JN C14 C14 C 0 1 Y N N 27.875 33.321 58.090 -3.509 0.174  0.735  C14 9JN 14 
9JN C15 C15 C 0 1 Y N N 24.691 39.857 54.760 4.971  0.068  0.067  C15 9JN 15 
9JN C16 C16 C 0 1 Y N N 25.681 35.709 56.171 0.152  0.170  0.190  C16 9JN 16 
9JN C17 C17 C 0 1 Y N N 29.559 32.604 59.395 -5.796 0.374  0.562  C17 9JN 17 
9JN C18 C18 C 0 1 N N N 25.114 36.946 55.662 1.414  0.910  0.101  C18 9JN 18 
9JN C19 C19 C 0 1 N N N 24.596 40.286 57.219 3.991  1.547  -1.666 C19 9JN 19 
9JN C20 C20 C 0 1 N N S 25.248 39.491 56.094 3.824  0.993  -0.249 C20 9JN 20 
9JN N21 N1  N 0 1 Y N N 30.645 32.462 60.144 -7.009 0.189  0.057  N21 9JN 21 
9JN N22 N2  N 0 1 Y N N 28.719 31.561 59.136 -5.330 1.065  1.655  N22 9JN 22 
9JN N23 N3  N 0 1 N N N 25.557 38.078 56.346 2.562  0.254  -0.160 N23 9JN 23 
9JN N24 N4  N 0 1 N N N 25.163 41.668 57.266 2.814  2.353  -2.018 N24 9JN 24 
9JN O25 O1  O 0 1 N N N 24.252 36.953 54.783 1.426  2.116  0.261  O25 9JN 25 
9JN S26 S1  S 0 1 Y N N 24.865 34.262 55.719 -0.023 -1.566 -0.017 S26 9JN 26 
9JN H1  H1  H 0 1 N N N 23.356 40.922 51.355 7.899  -2.290 0.872  H1  9JN 27 
9JN H2  H2  H 0 1 N N N 25.010 42.336 52.474 7.914  0.023  1.715  H2  9JN 28 
9JN H3  H3  H 0 1 N N N 22.558 38.886 52.398 6.006  -3.095 -0.482 H3  9JN 29 
9JN H4  H4  H 0 1 N N N 31.533 35.677 59.836 -6.334 -1.720 -2.585 H4  9JN 30 
9JN H5  H5  H 0 1 N N N 29.482 35.832 58.441 -4.025 -1.446 -1.712 H5  9JN 31 
9JN H6  H6  H 0 1 N N N 25.869 41.624 54.661 6.040  1.535  1.198  H6  9JN 32 
9JN H7  H7  H 0 1 N N N 23.382 38.165 54.600 4.133  -1.584 -1.000 H7  9JN 33 
9JN H8  H8  H 0 1 N N N 27.422 36.183 57.402 -1.217 1.782  0.608  H8  9JN 34 
9JN H9  H9  H 0 1 N N N 32.204 33.613 60.827 -8.207 -0.645 -1.411 H9  9JN 35 
9JN H10 H10 H 0 1 N N N 26.874 31.374 57.987 -3.357 1.386  2.520  H10 9JN 36 
9JN H11 H11 H 0 1 N N N 25.863 32.215 56.706 -2.371 -2.335 0.238  H11 9JN 37 
9JN H12 H12 H 0 1 N N N 23.512 40.343 57.043 4.884  2.171  -1.709 H12 9JN 38 
9JN H13 H13 H 0 1 N N N 24.786 39.782 58.178 4.090  0.721  -2.370 H13 9JN 39 
9JN H14 H14 H 0 1 N N N 26.250 39.943 56.054 3.814  1.817  0.464  H14 9JN 40 
9JN H15 H15 H 0 1 N N N 28.840 30.628 59.474 -5.886 1.569  2.271  H15 9JN 41 
9JN H16 H16 H 0 1 N N N 26.171 37.903 57.116 2.553  -0.707 -0.288 H16 9JN 42 
9JN H17 H17 H 0 1 N N N 24.730 42.182 58.007 2.663  3.087  -1.343 H17 9JN 43 
9JN H18 H18 H 0 1 N N N 26.149 41.618 57.427 2.901  2.730  -2.950 H18 9JN 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 
9JN C1  C3  DOUB Y N 1  
9JN C1  C2  SING Y N 2  
9JN C3  C7  SING Y N 3  
9JN C2  C6  DOUB Y N 4  
9JN C7  C15 DOUB Y N 5  
9JN C6  C15 SING Y N 6  
9JN C15 C20 SING N N 7  
9JN O25 C18 DOUB N N 8  
9JN C18 C16 SING N N 9  
9JN C18 N23 SING N N 10 
9JN S26 C16 SING Y N 11 
9JN S26 C11 SING Y N 12 
9JN C20 N23 SING N N 13 
9JN C20 C19 SING N N 14 
9JN C16 C8  DOUB Y N 15 
9JN C11 C13 DOUB Y N 16 
9JN C8  C13 SING Y N 17 
9JN C19 N24 SING N N 18 
9JN C13 C14 SING N N 19 
9JN C14 C10 DOUB Y N 20 
9JN C14 C12 SING Y N 21 
9JN C10 N22 SING Y N 22 
9JN C12 C5  DOUB Y N 23 
9JN C12 C17 SING Y N 24 
9JN C5  C4  SING Y N 25 
9JN N22 C17 SING Y N 26 
9JN C17 N21 DOUB Y N 27 
9JN C4  C9  DOUB Y N 28 
9JN N21 C9  SING Y N 29 
9JN C1  H1  SING N N 30 
9JN C2  H2  SING N N 31 
9JN C3  H3  SING N N 32 
9JN C4  H4  SING N N 33 
9JN C5  H5  SING N N 34 
9JN C6  H6  SING N N 35 
9JN C7  H7  SING N N 36 
9JN C8  H8  SING N N 37 
9JN C9  H9  SING N N 38 
9JN C10 H10 SING N N 39 
9JN C11 H11 SING N N 40 
9JN C19 H12 SING N N 41 
9JN C19 H13 SING N N 42 
9JN C20 H14 SING N N 43 
9JN N22 H15 SING N N 44 
9JN N23 H16 SING N N 45 
9JN N24 H17 SING N N 46 
9JN N24 H18 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 
9JN InChI            InChI                1.03  "InChI=1S/C20H18N4OS/c21-10-17(13-5-2-1-3-6-13)24-20(25)18-9-14(12-26-18)16-11-23-19-15(16)7-4-8-22-19/h1-9,11-12,17H,10,21H2,(H,22,23)(H,24,25)/t17-/m1/s1" 
9JN InChIKey         InChI                1.03  ZNBOMXQVNVLXCZ-QGZVFWFLSA-N                                                                                                                                  
9JN SMILES_CANONICAL CACTVS               3.385 "NC[C@@H](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4"                                                                                                          
9JN SMILES           CACTVS               3.385 "NC[CH](NC(=O)c1scc(c1)c2c[nH]c3ncccc23)c4ccccc4"                                                                                                            
9JN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4"                                                                                                        
9JN SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cccn4"                                                                                                             
# 
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 
9JN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9JN "Create component" 2017-05-25 EBI  
9JN "Initial release"  2017-07-12 RCSB 
# 
