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 ? #