data_VSK
# 
_chem_comp.id                                    VSK 
_chem_comp.name                                  "(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H27 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         VSK-B24 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-21 
_chem_comp.pdbx_modified_date                    2020-06-05 
_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                        349.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VSK 
_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        5OJE 
_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 
VSK C1  C1  C 0 1 Y N N -1.743 0.025  10.114 -5.283 0.927  -1.102 C1  VSK 1  
VSK C10 C2  C 0 1 N N S 0.508  3.647  9.412  -1.755 0.610  0.473  C10 VSK 2  
VSK C11 C3  C 0 1 N N N -0.175 5.004  9.541  -0.329 0.890  0.073  C11 VSK 3  
VSK C12 C4  C 0 1 N N N -1.738 6.593  8.558  2.045  0.344  0.097  C12 VSK 4  
VSK C13 C5  C 0 1 N N N -1.417 7.545  7.427  2.962  -0.726 0.693  C13 VSK 5  
VSK C14 C6  C 0 1 Y N N -2.359 8.720  7.559  4.388  -0.446 0.293  C14 VSK 6  
VSK C15 C7  C 0 1 Y N N -3.634 8.661  6.977  4.896  -0.984 -0.875 C15 VSK 7  
VSK C16 C8  C 0 1 Y N N -4.503 9.740  7.139  6.203  -0.727 -1.243 C16 VSK 8  
VSK C17 C9  C 0 1 Y N N -4.142 10.870 7.852  7.003  0.067  -0.442 C17 VSK 9  
VSK C18 C10 C 0 1 Y N N -2.881 10.907 8.423  6.495  0.605  0.725  C18 VSK 10 
VSK C19 C11 C 0 1 Y N N -1.979 9.852  8.297  5.186  0.353  1.090  C19 VSK 11 
VSK C2  C12 C 0 1 Y N N -2.114 1.319  10.496 -4.965 -0.170 -0.300 C2  VSK 12 
VSK C20 C13 C 0 1 N N N -0.619 9.963  8.949  4.630  0.944  2.360  C20 VSK 13 
VSK C21 C14 C 0 1 N N N -5.096 12.032 8.002  8.429  0.347  -0.842 C21 VSK 14 
VSK C22 C15 C 0 1 N N N -4.094 7.454  6.191  4.024  -1.850 -1.748 C22 VSK 15 
VSK C3  C16 C 0 1 Y N N -3.476 1.592  10.739 -5.985 -0.863 0.378  C3  VSK 16 
VSK C4  C17 C 0 1 Y N N -4.465 0.618  10.618 -7.304 -0.442 0.238  C4  VSK 17 
VSK C5  C18 C 0 1 Y N N -4.061 -0.648 10.256 -7.595 0.642  -0.560 C5  VSK 18 
VSK C6  C19 C 0 1 Y N N -2.719 -0.940 10.007 -6.584 1.327  -1.221 C6  VSK 19 
VSK C7  C20 C 0 1 Y N N -2.326 3.471  11.082 -4.033 -1.859 0.873  C7  VSK 20 
VSK C8  C21 C 0 1 Y N N -1.394 2.545  10.711 -3.715 -0.849 0.049  C8  VSK 21 
VSK C9  C22 C 0 1 N N N 0.086  2.746  10.580 -2.333 -0.482 -0.429 C9  VSK 22 
VSK N1  N1  N 0 1 Y N N -3.579 2.913  11.090 -5.385 -1.883 1.082  N1  VSK 23 
VSK N2  N2  N 0 1 N N N 1.973  3.903  9.479  -2.553 1.836  0.331  N2  VSK 24 
VSK N3  N3  N 0 1 N N N -0.948 5.371  8.518  0.660  0.072  0.486  N3  VSK 25 
VSK O1  O1  O 0 1 N N N -0.006 5.694  10.546 -0.072 1.850  -0.621 O1  VSK 26 
VSK H1  H1  H 0 1 N N N -0.710 -0.212 9.907  -4.503 1.461  -1.624 H1  VSK 27 
VSK H2  H2  H 0 1 N N N 0.239  3.176  8.455  -1.782 0.277  1.511  H2  VSK 28 
VSK H3  H3  H 0 1 N N N -1.543 7.105  9.512  2.342  1.325  0.469  H3  VSK 29 
VSK H4  H4  H 0 1 N N N -2.803 6.324  8.497  2.127  0.328  -0.990 H4  VSK 30 
VSK H5  H5  H 0 1 N N N -1.569 7.046  6.458  2.880  -0.710 1.780  H5  VSK 31 
VSK H6  H6  H 0 1 N N N -0.374 7.886  7.505  2.666  -1.706 0.321  H6  VSK 32 
VSK H7  H7  H 0 1 N N N -5.486 9.692  6.695  6.600  -1.148 -2.155 H7  VSK 33 
VSK H8  H8  H 0 1 N N N -2.587 11.782 8.984  7.120  1.226  1.351  H8  VSK 34 
VSK H9  H9  H 0 1 N N N 0.090  10.421 8.244  4.805  0.256  3.188  H9  VSK 35 
VSK H10 H10 H 0 1 N N N -0.695 10.588 9.851  5.124  1.893  2.566  H10 VSK 36 
VSK H11 H11 H 0 1 N N N -0.263 8.960  9.227  3.559  1.109  2.246  H11 VSK 37 
VSK H12 H12 H 0 1 N N N -5.708 11.890 8.905  8.464  1.246  -1.457 H12 VSK 38 
VSK H13 H13 H 0 1 N N N -4.524 12.967 8.091  9.035  0.493  0.051  H13 VSK 39 
VSK H14 H14 H 0 1 N N N -5.751 12.085 7.120  8.818  -0.498 -1.411 H14 VSK 40 
VSK H15 H15 H 0 1 N N N -3.834 7.585  5.130  4.122  -2.891 -1.440 H15 VSK 41 
VSK H16 H16 H 0 1 N N N -3.599 6.552  6.581  2.984  -1.538 -1.646 H16 VSK 42 
VSK H17 H17 H 0 1 N N N -5.184 7.346  6.290  4.334  -1.747 -2.787 H17 VSK 43 
VSK H18 H18 H 0 1 N N N -5.505 0.846  10.800 -8.097 -0.965 0.752  H18 VSK 44 
VSK H19 H19 H 0 1 N N N -4.798 -1.432 10.163 -8.620 0.967  -0.668 H19 VSK 45 
VSK H20 H20 H 0 1 N N N -2.440 -1.944 9.724  -6.830 2.176  -1.842 H20 VSK 46 
VSK H21 H21 H 0 1 N N N -2.107 4.498  11.334 -3.326 -2.550 1.308  H21 VSK 47 
VSK H22 H22 H 0 1 N N N 0.555  1.761  10.440 -2.388 -0.116 -1.454 H22 VSK 48 
VSK H23 H23 H 0 1 N N N 0.455  3.198  11.513 -1.691 -1.362 -0.391 H23 VSK 49 
VSK H24 H24 H 0 1 N N N -4.428 3.391  11.315 -5.851 -2.523 1.642  H24 VSK 50 
VSK H25 H25 H 0 1 N N N 2.467  3.037  9.398  -2.543 2.165  -0.623 H25 VSK 51 
VSK H26 H26 H 0 1 N N N 2.240  4.510  8.730  -3.498 1.691  0.655  H26 VSK 52 
VSK H28 H28 H 0 1 N N N -0.986 4.792  7.703  0.453  -0.696 1.041  H28 VSK 53 
# 
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 
VSK C22 C15 SING N N 1  
VSK C15 C16 DOUB Y N 2  
VSK C15 C14 SING Y N 3  
VSK C16 C17 SING Y N 4  
VSK C13 C14 SING N N 5  
VSK C13 C12 SING N N 6  
VSK C14 C19 DOUB Y N 7  
VSK C17 C21 SING N N 8  
VSK C17 C18 DOUB Y N 9  
VSK C19 C18 SING Y N 10 
VSK C19 C20 SING N N 11 
VSK N3  C12 SING N N 12 
VSK N3  C11 SING N N 13 
VSK C10 N2  SING N N 14 
VSK C10 C11 SING N N 15 
VSK C10 C9  SING N N 16 
VSK C11 O1  DOUB N N 17 
VSK C6  C1  DOUB Y N 18 
VSK C6  C5  SING Y N 19 
VSK C1  C2  SING Y N 20 
VSK C5  C4  DOUB Y N 21 
VSK C2  C8  SING Y N 22 
VSK C2  C3  DOUB Y N 23 
VSK C9  C8  SING N N 24 
VSK C4  C3  SING Y N 25 
VSK C8  C7  DOUB Y N 26 
VSK C3  N1  SING Y N 27 
VSK C7  N1  SING Y N 28 
VSK C1  H1  SING N N 29 
VSK C10 H2  SING N N 30 
VSK C12 H3  SING N N 31 
VSK C12 H4  SING N N 32 
VSK C13 H5  SING N N 33 
VSK C13 H6  SING N N 34 
VSK C16 H7  SING N N 35 
VSK C18 H8  SING N N 36 
VSK C20 H9  SING N N 37 
VSK C20 H10 SING N N 38 
VSK C20 H11 SING N N 39 
VSK C21 H12 SING N N 40 
VSK C21 H13 SING N N 41 
VSK C21 H14 SING N N 42 
VSK C22 H15 SING N N 43 
VSK C22 H16 SING N N 44 
VSK C22 H17 SING N N 45 
VSK C4  H18 SING N N 46 
VSK C5  H19 SING N N 47 
VSK C6  H20 SING N N 48 
VSK C7  H21 SING N N 49 
VSK C9  H22 SING N N 50 
VSK C9  H23 SING N N 51 
VSK N1  H24 SING N N 52 
VSK N2  H25 SING N N 53 
VSK N2  H26 SING N N 54 
VSK N3  H28 SING N N 55 
# 
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 
VSK InChI            InChI                1.03  "InChI=1S/C22H27N3O/c1-14-10-15(2)18(16(3)11-14)8-9-24-22(26)20(23)12-17-13-25-21-7-5-4-6-19(17)21/h4-7,10-11,13,20,25H,8-9,12,23H2,1-3H3,(H,24,26)/t20-/m0/s1" 
VSK InChIKey         InChI                1.03  BQKLGIPTHQLBPK-FQEVSTJZSA-N                                                                                                                                     
VSK SMILES_CANONICAL CACTVS               3.385 "Cc1cc(C)c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1"                                                                                                           
VSK SMILES           CACTVS               3.385 "Cc1cc(C)c(CCNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1"                                                                                                             
VSK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)C)CCNC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C"                                                                                                            
VSK SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(c(c(c1)C)CCNC(=O)C(Cc2c[nH]c3c2cccc3)N)C"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           VSK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VSK "Create component" 2017-07-21 EBI  
VSK "Initial release"  2018-09-12 RCSB 
VSK "Modify synonyms"  2020-06-05 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      VSK 
_pdbx_chem_comp_synonyms.name         VSK-B24 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
