data_KVT # _chem_comp.id KVT _chem_comp.name "~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H28 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-01 _chem_comp.pdbx_modified_date 2019-08-16 _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 436.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVT _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 6S57 _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 KVT C10 C1 C 0 1 Y N N -22.714 46.885 8.441 -0.161 2.263 -0.749 C10 KVT 1 KVT C13 C2 C 0 1 N N N -24.545 48.530 8.004 -2.339 1.311 -0.656 C13 KVT 2 KVT C15 C3 C 0 1 N N N -24.781 49.881 7.352 -3.712 1.119 -1.247 C15 KVT 3 KVT C24 C4 C 0 1 N N N -29.498 49.757 7.479 -4.583 -2.728 1.310 C24 KVT 4 KVT C28 C5 C 0 1 N N N -28.916 51.850 6.172 -6.556 -2.478 -0.229 C28 KVT 5 KVT C01 C6 C 0 1 N N N -20.816 43.240 9.822 3.839 2.576 0.725 C01 KVT 6 KVT C05 C7 C 0 1 Y N N -21.511 44.496 9.366 2.428 2.466 0.205 C05 KVT 7 KVT C06 C8 C 0 1 Y N N -20.823 45.409 8.568 1.782 3.588 -0.278 C06 KVT 8 KVT C08 C9 C 0 1 Y N N -21.402 46.578 8.108 0.489 3.490 -0.755 C08 KVT 9 KVT N11 N1 N 0 1 N N N -23.264 48.094 7.942 -1.468 2.160 -1.237 N11 KVT 10 KVT O14 O1 O 0 1 N N N -25.463 47.917 8.541 -2.017 0.701 0.341 O14 KVT 11 KVT N18 N2 N 0 1 N N N -26.142 50.368 7.512 -4.461 0.153 -0.439 N18 KVT 12 KVT C19 C10 C 0 1 N N N -26.578 51.153 8.574 -5.231 0.483 0.604 C19 KVT 13 KVT O20 O2 O 0 1 N N N -25.888 51.536 9.510 -5.391 1.623 0.992 O20 KVT 14 KVT N21 N3 N 0 1 N N N -27.895 51.406 8.378 -5.810 -0.589 1.175 N21 KVT 15 KVT C23 C11 C 0 1 N N N -28.415 50.789 7.155 -5.362 -1.766 0.410 C23 KVT 16 KVT C32 C12 C 0 1 N N N -27.162 50.106 6.625 -4.463 -1.177 -0.658 C32 KVT 17 KVT O33 O3 O 0 1 N N N -27.063 49.444 5.608 -3.867 -1.777 -1.527 O33 KVT 18 KVT C34 C13 C 0 1 Y N N -23.432 45.991 9.228 0.491 1.138 -0.262 C34 KVT 19 KVT C36 C14 C 0 1 Y N N -22.842 44.820 9.687 1.784 1.242 0.213 C36 KVT 20 KVT S37 S1 S 0 1 N N N -23.837 43.745 10.692 2.612 -0.185 0.830 S37 KVT 21 KVT O38 O4 O 0 1 N N N -23.134 43.522 11.916 3.157 0.181 2.091 O38 KVT 22 KVT O39 O5 O 0 1 N N N -24.214 42.632 9.881 1.717 -1.275 0.657 O39 KVT 23 KVT N40 N4 N 0 1 N N N -25.214 44.532 11.081 3.901 -0.474 -0.169 N40 KVT 24 KVT C41 C15 C 0 1 N N N -25.164 45.518 12.180 5.276 0.002 0.201 C41 KVT 25 KVT C44 C16 C 0 1 N N N -26.442 46.303 12.407 6.075 -1.177 0.535 C44 KVT 26 KVT C47 C17 C 0 1 N N N -27.668 45.461 12.690 6.180 -2.202 -0.590 C47 KVT 27 KVT C50 C18 C 0 1 N N N -28.403 44.976 11.469 5.013 -3.126 -0.399 C50 KVT 28 KVT C53 C19 C 0 1 N N N -27.599 44.099 10.534 3.838 -2.727 -1.324 C53 KVT 29 KVT C56 C20 C 0 1 N N N -26.280 44.658 10.067 3.722 -1.189 -1.400 C56 KVT 30 KVT H1 H1 H 0 1 N N N -24.566 49.792 6.277 -4.240 2.072 -1.256 H1 KVT 31 KVT H2 H2 H 0 1 N N N -24.094 50.611 7.804 -3.620 0.745 -2.267 H2 KVT 32 KVT H3 H3 H 0 1 N N N -29.098 49.015 8.186 -4.207 -3.559 0.714 H3 KVT 33 KVT H4 H4 H 0 1 N N N -30.364 50.264 7.930 -3.745 -2.200 1.766 H4 KVT 34 KVT H5 H5 H 0 1 N N N -29.810 49.250 6.554 -5.240 -3.109 2.091 H5 KVT 35 KVT H6 H6 H 0 1 N N N -29.820 52.328 6.577 -7.213 -2.859 0.553 H6 KVT 36 KVT H7 H7 H 0 1 N N N -28.135 52.610 6.023 -7.105 -1.776 -0.855 H7 KVT 37 KVT H8 H8 H 0 1 N N N -29.153 51.375 5.209 -6.200 -3.308 -0.840 H8 KVT 38 KVT H9 H9 H 0 1 N N N -20.317 43.425 10.785 4.539 2.300 -0.064 H9 KVT 39 KVT H10 H10 H 0 1 N N N -21.556 42.434 9.941 4.031 3.602 1.038 H10 KVT 40 KVT H11 H11 H 0 1 N N N -20.067 42.943 9.073 3.966 1.906 1.575 H11 KVT 41 KVT H12 H12 H 0 1 N N N -19.799 45.195 8.299 2.288 4.542 -0.283 H12 KVT 42 KVT H13 H13 H 0 1 N N N -20.832 47.254 7.488 -0.015 4.367 -1.133 H13 KVT 43 KVT H14 H14 H 0 1 N N N -22.620 48.706 7.483 -1.748 2.700 -1.993 H14 KVT 44 KVT H15 H15 H 0 1 N N N -28.452 51.955 9.001 -6.405 -0.587 1.941 H15 KVT 45 KVT H16 H16 H 0 1 N N N -24.458 46.209 9.485 -0.012 0.182 -0.256 H16 KVT 46 KVT H17 H17 H 0 1 N N N -24.927 44.979 13.109 5.725 0.527 -0.642 H17 KVT 47 KVT H18 H18 H 0 1 N N N -24.360 46.235 11.957 5.218 0.666 1.064 H18 KVT 48 KVT H19 H19 H 0 1 N N N -26.283 46.973 13.265 7.080 -0.850 0.800 H19 KVT 49 KVT H20 H20 H 0 1 N N N -26.640 46.901 11.505 5.631 -1.661 1.404 H20 KVT 50 KVT H21 H21 H 0 1 N N N -28.365 46.064 13.291 6.115 -1.707 -1.559 H21 KVT 51 KVT H22 H22 H 0 1 N N N -27.351 44.581 13.269 7.117 -2.753 -0.511 H22 KVT 52 KVT H23 H23 H 0 1 N N N -28.739 45.857 10.903 5.321 -4.146 -0.630 H23 KVT 53 KVT H24 H24 H 0 1 N N N -29.278 44.401 11.806 4.683 -3.077 0.639 H24 KVT 54 KVT H25 H25 H 0 1 N N N -28.215 43.904 9.644 4.012 -3.127 -2.323 H25 KVT 55 KVT H26 H26 H 0 1 N N N -27.396 43.151 11.054 2.909 -3.137 -0.927 H26 KVT 56 KVT H27 H27 H 0 1 N N N -25.970 44.116 9.161 2.736 -0.941 -1.793 H27 KVT 57 KVT H28 H28 H 0 1 N N N -26.414 45.723 9.829 4.465 -0.827 -2.111 H28 KVT 58 # # 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 KVT O33 C32 DOUB N N 1 KVT C28 C23 SING N N 2 KVT C32 C23 SING N N 3 KVT C32 N18 SING N N 4 KVT C23 C24 SING N N 5 KVT C23 N21 SING N N 6 KVT C15 N18 SING N N 7 KVT C15 C13 SING N N 8 KVT N18 C19 SING N N 9 KVT N11 C13 SING N N 10 KVT N11 C10 SING N N 11 KVT C13 O14 DOUB N N 12 KVT C08 C10 DOUB Y N 13 KVT C08 C06 SING Y N 14 KVT N21 C19 SING N N 15 KVT C10 C34 SING Y N 16 KVT C06 C05 DOUB Y N 17 KVT C19 O20 DOUB N N 18 KVT C34 C36 DOUB Y N 19 KVT C05 C36 SING Y N 20 KVT C05 C01 SING N N 21 KVT C36 S37 SING N N 22 KVT O39 S37 DOUB N N 23 KVT C56 C53 SING N N 24 KVT C56 N40 SING N N 25 KVT C53 C50 SING N N 26 KVT S37 N40 SING N N 27 KVT S37 O38 DOUB N N 28 KVT N40 C41 SING N N 29 KVT C50 C47 SING N N 30 KVT C41 C44 SING N N 31 KVT C44 C47 SING N N 32 KVT C15 H1 SING N N 33 KVT C15 H2 SING N N 34 KVT C24 H3 SING N N 35 KVT C24 H4 SING N N 36 KVT C24 H5 SING N N 37 KVT C28 H6 SING N N 38 KVT C28 H7 SING N N 39 KVT C28 H8 SING N N 40 KVT C01 H9 SING N N 41 KVT C01 H10 SING N N 42 KVT C01 H11 SING N N 43 KVT C06 H12 SING N N 44 KVT C08 H13 SING N N 45 KVT N11 H14 SING N N 46 KVT N21 H15 SING N N 47 KVT C34 H16 SING N N 48 KVT C41 H17 SING N N 49 KVT C41 H18 SING N N 50 KVT C44 H19 SING N N 51 KVT C44 H20 SING N N 52 KVT C47 H21 SING N N 53 KVT C47 H22 SING N N 54 KVT C50 H23 SING N N 55 KVT C50 H24 SING N N 56 KVT C53 H25 SING N N 57 KVT C53 H26 SING N N 58 KVT C56 H27 SING N N 59 KVT C56 H28 SING N N 60 # # 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 KVT InChI InChI 1.03 "InChI=1S/C20H28N4O5S/c1-14-8-9-15(12-16(14)30(28,29)23-10-6-4-5-7-11-23)21-17(25)13-24-18(26)20(2,3)22-19(24)27/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,21,25)(H,22,27)" KVT InChIKey InChI 1.03 ZHCSIBLDPZYQBH-UHFFFAOYSA-N KVT SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3" KVT SMILES CACTVS 3.385 "Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[S](=O)(=O)N3CCCCCC3" KVT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1S(=O)(=O)N2CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C" KVT SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1S(=O)(=O)N2CCCCCC2)NC(=O)CN3C(=O)C(NC3=O)(C)C" # _pdbx_chem_comp_identifier.comp_id KVT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-[4,4-dimethyl-2,5-bis(oxidanylidene)imidazolidin-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 KVT "Create component" 2019-07-01 EBI KVT "Initial release" 2019-08-21 RCSB ##