data_6UF
# 
_chem_comp.id                                    6UF 
_chem_comp.name                                  "~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H17 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-06-27 
_chem_comp.pdbx_modified_date                    2016-12-22 
_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                        347.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6UF 
_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        5KMJ 
_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 
6UF C2  C1  C 0 1 Y N N -16.363 -7.530  -26.726 -2.359 2.855  -0.630 C2  6UF 1  
6UF C3  C2  C 0 1 Y N N -17.208 -7.902  -25.683 -2.597 1.514  -0.347 C3  6UF 2  
6UF C5  C3  C 0 1 Y N N -17.928 -9.855  -26.907 -4.826 2.100  0.422  C5  6UF 3  
6UF C7  C4  C 0 1 Y N N -18.436 -8.059  -23.758 -2.556 -0.719 -0.044 C7  6UF 4  
6UF C9  C5  C 0 1 N N N -17.361 -4.810  -24.172 0.508  0.500  0.143  C9  6UF 5  
6UF C10 C6  C 0 1 N N N -17.419 -2.436  -23.539 2.780  0.659  1.008  C10 6UF 6  
6UF C11 C7  C 0 1 Y N N -16.468 -1.421  -24.130 4.189  0.612  0.474  C11 6UF 7  
6UF C12 C8  C 0 1 Y N N -16.072 0.803   -24.594 6.015  -0.642 -0.158 C12 6UF 8  
6UF C13 C9  C 0 1 Y N N -14.828 0.531   -25.128 6.735  0.494  -0.476 C13 6UF 9  
6UF C15 C10 C 0 1 Y N N -15.230 -1.780  -24.651 4.845  1.791  0.173  C15 6UF 10 
6UF C18 C11 C 0 1 Y N N -19.854 -6.804  -20.558 -2.127 -4.389 0.237  C18 6UF 11 
6UF O   O1  O 0 1 N N N -18.256 -4.693  -25.016 0.098  0.646  1.275  O   6UF 12 
6UF N1  N1  N 0 1 N N N -16.894 -3.794  -23.441 1.834  0.491  -0.098 N1  6UF 13 
6UF C14 C12 C 0 1 Y N N -14.408 -0.783  -25.155 6.143  1.737  -0.311 C14 6UF 14 
6UF N2  N2  N 0 1 Y N N -16.895 -0.145  -24.100 4.784  -0.553 0.306  N2  6UF 15 
6UF C8  C13 C 0 1 N N N -16.700 -6.150  -23.916 -0.466 0.327  -0.994 C8  6UF 16 
6UF N   N3  N 0 1 Y N N -17.440 -7.293  -24.441 -1.835 0.373  -0.475 N   6UF 17 
6UF C1  C14 C 0 1 Y N N -16.310 -8.340  -27.860 -3.340 3.792  -0.383 C1  6UF 18 
6UF C6  C15 C 0 1 Y N N -18.775 -9.130  -24.538 -3.790 -0.317 0.361  C6  6UF 19 
6UF C4  C16 C 0 1 Y N N -18.009 -9.057  -25.758 -3.844 1.133  0.185  C4  6UF 20 
6UF C   C17 C 0 1 Y N N -17.083 -9.492  -27.947 -4.565 3.413  0.147  C   6UF 21 
6UF C16 C18 C 0 1 Y N N -19.053 -7.825  -22.469 -2.068 -2.108 -0.032 C16 6UF 22 
6UF C19 C19 C 0 1 Y N N -19.149 -6.630  -21.766 -2.805 -3.190 0.301  C19 6UF 23 
6UF C17 C20 C 0 1 Y N N -20.272 -8.067  -20.357 -0.849 -4.298 -0.144 C17 6UF 24 
6UF S   S1  S 0 1 Y N N -19.819 -9.102  -21.622 -0.438 -2.616 -0.455 S   6UF 25 
6UF H1  H1  H 0 1 N N N -15.763 -6.635  -26.658 -1.408 3.161  -1.038 H1  6UF 26 
6UF H2  H2  H 0 1 N N N -18.523 -10.753 -26.984 -5.783 1.811  0.830  H2  6UF 27 
6UF H3  H3  H 0 1 N N N -17.688 -2.101  -22.526 2.639  -0.143 1.732  H3  6UF 28 
6UF H4  H4  H 0 1 N N N -18.321 -2.464  -24.168 2.607  1.620  1.492  H4  6UF 29 
6UF H5  H5  H 0 1 N N N -16.404 1.830   -24.571 6.469  -1.614 -0.283 H5  6UF 30 
6UF H6  H6  H 0 1 N N N -14.203 1.323   -25.513 7.743  0.414  -0.855 H6  6UF 31 
6UF H7  H7  H 0 1 N N N -14.915 -2.813  -24.663 4.353  2.741  0.313  H7  6UF 32 
6UF H8  H8  H 0 1 N N N -20.041 -6.001  -19.861 -2.593 -5.332 0.481  H8  6UF 33 
6UF H9  H9  H 0 1 N N N -16.150 -3.972  -22.797 2.161  0.374  -1.003 H9  6UF 34 
6UF H10 H10 H 0 1 N N N -13.442 -1.034  -25.567 6.680  2.641  -0.555 H10 6UF 35 
6UF H11 H11 H 0 1 N N N -16.592 -6.279  -22.829 -0.325 1.129  -1.718 H11 6UF 36 
6UF H12 H12 H 0 1 N N N -15.705 -6.139  -24.385 -0.292 -0.634 -1.478 H12 6UF 37 
6UF H13 H13 H 0 1 N N N -15.661 -8.069  -28.680 -3.152 4.832  -0.603 H13 6UF 38 
6UF H14 H14 H 0 1 N N N -19.492 -9.897  -24.285 -4.578 -0.948 0.743  H14 6UF 39 
6UF H15 H15 H 0 1 N N N -17.026 -10.110 -28.831 -5.322 4.160  0.334  H15 6UF 40 
6UF H16 H16 H 0 1 N N N -18.737 -5.690  -22.102 -3.842 -3.122 0.594  H16 6UF 41 
6UF H17 H17 H 0 1 N N N -20.832 -8.385  -19.490 -0.169 -5.132 -0.244 H17 6UF 42 
# 
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 
6UF C   C1  DOUB Y N 1  
6UF C   C5  SING Y N 2  
6UF C1  C2  SING Y N 3  
6UF C5  C4  DOUB Y N 4  
6UF C2  C3  DOUB Y N 5  
6UF C4  C3  SING Y N 6  
6UF C4  C6  SING Y N 7  
6UF C3  N   SING Y N 8  
6UF C14 C13 DOUB Y N 9  
6UF C14 C15 SING Y N 10 
6UF C13 C12 SING Y N 11 
6UF O   C9  DOUB N N 12 
6UF C15 C11 DOUB Y N 13 
6UF C12 N2  DOUB Y N 14 
6UF C6  C7  DOUB Y N 15 
6UF N   C8  SING N N 16 
6UF N   C7  SING Y N 17 
6UF C9  C8  SING N N 18 
6UF C9  N1  SING N N 19 
6UF C11 N2  SING Y N 20 
6UF C11 C10 SING N N 21 
6UF C7  C16 SING N N 22 
6UF C10 N1  SING N N 23 
6UF C16 C19 DOUB Y N 24 
6UF C16 S   SING Y N 25 
6UF C19 C18 SING Y N 26 
6UF S   C17 SING Y N 27 
6UF C18 C17 DOUB Y N 28 
6UF C2  H1  SING N N 29 
6UF C5  H2  SING N N 30 
6UF C10 H3  SING N N 31 
6UF C10 H4  SING N N 32 
6UF C12 H5  SING N N 33 
6UF C13 H6  SING N N 34 
6UF C15 H7  SING N N 35 
6UF C18 H8  SING N N 36 
6UF N1  H9  SING N N 37 
6UF C14 H10 SING N N 38 
6UF C8  H11 SING N N 39 
6UF C8  H12 SING N N 40 
6UF C1  H13 SING N N 41 
6UF C6  H14 SING N N 42 
6UF C   H15 SING N N 43 
6UF C19 H16 SING N N 44 
6UF C17 H17 SING N N 45 
# 
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 
6UF InChI            InChI                1.03  "InChI=1S/C20H17N3OS/c24-20(22-13-16-7-3-4-10-21-16)14-23-17-8-2-1-6-15(17)12-18(23)19-9-5-11-25-19/h1-12H,13-14H2,(H,22,24)" 
6UF InChIKey         InChI                1.03  HTRIQCMSXMSDKF-UHFFFAOYSA-N                                                                                                   
6UF SMILES_CANONICAL CACTVS               3.385 "O=C(Cn1c2ccccc2cc1c3sccc3)NCc4ccccn4"                                                                                        
6UF SMILES           CACTVS               3.385 "O=C(Cn1c2ccccc2cc1c3sccc3)NCc4ccccn4"                                                                                        
6UF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)cc(n2CC(=O)NCc3ccccn3)c4cccs4"                                                                                    
6UF SMILES           "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)cc(n2CC(=O)NCc3ccccn3)c4cccs4"                                                                                    
# 
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 
6UF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-(pyridin-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6UF "Create component" 2016-06-27 RCSB 
6UF "Initial release"  2016-12-28 RCSB 
# 
