data_KVZ # _chem_comp.id KVZ _chem_comp.name "2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 Cl 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 490.960 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVZ _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 6S56 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KVZ C13 C1 C 0 1 Y N N -23.381 44.719 9.796 -3.973 -0.028 0.173 C13 KVZ 1 KVZ C21 C2 C 0 1 N N N -25.153 49.817 7.198 1.596 2.404 0.067 C21 KVZ 2 KVZ C01 C3 C 0 1 N N N -26.728 44.155 9.569 -7.568 -0.529 -0.464 C01 KVZ 3 KVZ N05 N1 N 0 1 N N N -25.898 44.213 10.781 -6.676 0.485 0.105 N05 KVZ 4 KVZ C06 C4 C 0 1 N N N -26.264 45.228 11.780 -6.867 1.899 -0.231 C06 KVZ 5 KVZ S10 S1 S 0 1 N N N -24.393 43.600 10.755 -5.454 0.035 1.127 S10 KVZ 6 KVZ O11 O1 O 0 1 N N N -24.455 42.370 10.030 -5.734 -1.301 1.522 O11 KVZ 7 KVZ O12 O2 O 0 1 N N N -23.925 43.597 12.110 -5.291 1.101 2.052 O12 KVZ 8 KVZ C14 C5 C 0 1 Y N N -23.984 45.880 9.309 -2.973 0.899 0.391 C14 KVZ 9 KVZ C16 C6 C 0 1 Y N N -23.252 46.802 8.561 -1.806 0.848 -0.361 C16 KVZ 10 KVZ N17 N2 N 0 1 N N N -23.763 47.995 7.982 -0.790 1.786 -0.142 N17 KVZ 11 KVZ C19 C7 C 0 1 N N N -25.006 48.545 8.037 0.502 1.418 -0.253 C19 KVZ 12 KVZ O20 O3 O 0 1 N N N -25.941 48.069 8.672 0.784 0.294 -0.610 O20 KVZ 13 KVZ N24 N3 N 0 1 N N N -26.195 50.834 7.357 2.900 1.767 -0.130 N24 KVZ 14 KVZ C25 C8 C 0 1 N N N -26.409 51.582 8.506 3.575 1.777 -1.286 C25 KVZ 15 KVZ O26 O4 O 0 1 N N N -25.830 51.445 9.569 3.175 2.318 -2.298 O26 KVZ 16 KVZ N27 N4 N 0 1 N N N -27.406 52.462 8.234 4.747 1.120 -1.202 N27 KVZ 17 KVZ C29 C9 C 0 1 N N R -27.886 52.418 6.851 4.848 0.622 0.177 C29 KVZ 18 KVZ C30 C10 C 0 1 N N N -27.518 53.710 6.088 6.056 1.231 0.876 C30 KVZ 19 KVZ C33 C11 C 0 1 N N N -28.603 54.773 6.102 7.324 0.580 0.310 C33 KVZ 20 KVZ C36 C12 C 0 1 N N N -29.830 54.221 5.419 7.366 -0.876 0.770 C36 KVZ 21 KVZ C39 C13 C 0 1 Y N N -30.283 52.955 6.089 6.068 -1.571 0.455 C39 KVZ 22 KVZ C40 C14 C 0 1 Y N N -31.634 52.616 6.052 6.061 -2.959 0.441 C40 KVZ 23 KVZ C42 C15 C 0 1 Y N N -32.096 51.464 6.659 4.901 -3.652 0.163 C42 KVZ 24 KVZ C44 C16 C 0 1 Y N N -31.219 50.635 7.315 3.735 -2.960 -0.104 C44 KVZ 25 KVZ C46 C17 C 0 1 Y N N -29.870 50.951 7.368 3.739 -1.580 -0.092 C46 KVZ 26 KVZ C48 C18 C 0 1 Y N N -29.381 52.102 6.751 4.906 -0.880 0.186 C48 KVZ 27 KVZ C49 C19 C 0 1 N N N -27.018 51.245 6.330 3.572 1.103 0.832 C49 KVZ 28 KVZ O50 O5 O 0 1 N N N -27.010 50.803 5.195 3.224 0.923 1.979 O50 KVZ 29 KVZ C51 C20 C 0 1 Y N N -21.920 46.542 8.263 -1.649 -0.134 -1.330 C51 KVZ 30 KVZ C53 C21 C 0 1 Y N N -21.308 45.399 8.736 -2.653 -1.058 -1.543 C53 KVZ 31 KVZ C55 C22 C 0 1 Y N N -22.021 44.488 9.496 -3.812 -1.010 -0.789 C55 KVZ 32 KVZ CL1 CL1 CL 0 0 N N N -21.187 43.058 10.032 -5.072 -2.173 -1.060 CL1 KVZ 33 KVZ H1 H1 H 0 1 N N N -25.245 49.469 6.159 1.510 3.268 -0.592 H1 KVZ 34 KVZ H2 H2 H 0 1 N N N -24.202 50.356 7.321 1.502 2.727 1.104 H2 KVZ 35 KVZ H3 H3 H 0 1 N N N -27.707 44.614 9.772 -8.297 -0.048 -1.115 H3 KVZ 36 KVZ H4 H4 H 0 1 N N N -26.228 44.702 8.756 -6.982 -1.245 -1.041 H4 KVZ 37 KVZ H5 H5 H 0 1 N N N -26.870 43.105 9.272 -8.086 -1.049 0.342 H5 KVZ 38 KVZ H6 H6 H 0 1 N N N -25.572 45.170 12.633 -7.547 2.355 0.488 H6 KVZ 39 KVZ H7 H7 H 0 1 N N N -26.203 46.228 11.326 -5.906 2.412 -0.200 H7 KVZ 40 KVZ H8 H8 H 0 1 N N N -27.291 45.046 12.128 -7.290 1.980 -1.233 H8 KVZ 41 KVZ H9 H9 H 0 1 N N N -25.028 46.066 9.514 -3.098 1.662 1.145 H9 KVZ 42 KVZ H10 H10 H 0 1 N N N -23.099 48.516 7.446 -1.016 2.701 0.090 H10 KVZ 43 KVZ H11 H11 H 0 1 N N N -27.781 53.087 8.919 5.397 0.999 -1.911 H11 KVZ 44 KVZ H12 H12 H 0 1 N N N -27.309 53.445 5.041 6.083 2.305 0.691 H12 KVZ 45 KVZ H13 H13 H 0 1 N N N -26.613 54.135 6.546 5.994 1.042 1.947 H13 KVZ 46 KVZ H14 H14 H 0 1 N N N -28.252 55.667 5.566 7.302 0.619 -0.779 H14 KVZ 47 KVZ H15 H15 H 0 1 N N N -28.846 55.040 7.141 8.204 1.109 0.678 H15 KVZ 48 KVZ H16 H16 H 0 1 N N N -29.593 54.008 4.366 8.181 -1.390 0.262 H16 KVZ 49 KVZ H17 H17 H 0 1 N N N -30.638 54.966 5.469 7.538 -0.907 1.846 H17 KVZ 50 KVZ H18 H18 H 0 1 N N N -32.331 53.264 5.541 6.971 -3.501 0.650 H18 KVZ 51 KVZ H19 H19 H 0 1 N N N -33.146 51.215 6.618 4.904 -4.732 0.154 H19 KVZ 52 KVZ H20 H20 H 0 1 N N N -31.581 49.735 7.790 2.823 -3.496 -0.322 H20 KVZ 53 KVZ H21 H21 H 0 1 N N N -29.189 50.298 7.894 2.828 -1.040 -0.300 H21 KVZ 54 KVZ H22 H22 H 0 1 N N N -21.360 47.239 7.657 -0.743 -0.175 -1.916 H22 KVZ 55 KVZ H23 H23 H 0 1 N N N -20.268 45.214 8.512 -2.531 -1.822 -2.297 H23 KVZ 56 # # 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 KVZ O50 C49 DOUB N N 1 KVZ C36 C39 SING N N 2 KVZ C36 C33 SING N N 3 KVZ C40 C39 DOUB Y N 4 KVZ C40 C42 SING Y N 5 KVZ C30 C33 SING N N 6 KVZ C30 C29 SING N N 7 KVZ C39 C48 SING Y N 8 KVZ C49 C29 SING N N 9 KVZ C49 N24 SING N N 10 KVZ C42 C44 DOUB Y N 11 KVZ C48 C29 SING N N 12 KVZ C48 C46 DOUB Y N 13 KVZ C29 N27 SING N N 14 KVZ C21 N24 SING N N 15 KVZ C21 C19 SING N N 16 KVZ C44 C46 SING Y N 17 KVZ N24 C25 SING N N 18 KVZ N17 C19 SING N N 19 KVZ N17 C16 SING N N 20 KVZ C19 O20 DOUB N N 21 KVZ N27 C25 SING N N 22 KVZ C51 C16 DOUB Y N 23 KVZ C51 C53 SING Y N 24 KVZ C25 O26 DOUB N N 25 KVZ C16 C14 SING Y N 26 KVZ C53 C55 DOUB Y N 27 KVZ C14 C13 DOUB Y N 28 KVZ C55 C13 SING Y N 29 KVZ C55 CL1 SING N N 30 KVZ C01 N05 SING N N 31 KVZ C13 S10 SING N N 32 KVZ O11 S10 DOUB N N 33 KVZ S10 N05 SING N N 34 KVZ S10 O12 DOUB N N 35 KVZ N05 C06 SING N N 36 KVZ C21 H1 SING N N 37 KVZ C21 H2 SING N N 38 KVZ C01 H3 SING N N 39 KVZ C01 H4 SING N N 40 KVZ C01 H5 SING N N 41 KVZ C06 H6 SING N N 42 KVZ C06 H7 SING N N 43 KVZ C06 H8 SING N N 44 KVZ C14 H9 SING N N 45 KVZ N17 H10 SING N N 46 KVZ N27 H11 SING N N 47 KVZ C30 H12 SING N N 48 KVZ C30 H13 SING N N 49 KVZ C33 H14 SING N N 50 KVZ C33 H15 SING N N 51 KVZ C36 H16 SING N N 52 KVZ C36 H17 SING N N 53 KVZ C40 H18 SING N N 54 KVZ C42 H19 SING N N 55 KVZ C44 H20 SING N N 56 KVZ C46 H21 SING N N 57 KVZ C51 H22 SING N N 58 KVZ C53 H23 SING N N 59 # # 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 KVZ InChI InChI 1.03 "InChI=1S/C22H23ClN4O5S/c1-26(2)33(31,32)18-12-15(9-10-17(18)23)24-19(28)13-27-20(29)22(25-21(27)30)11-5-7-14-6-3-4-8-16(14)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,24,28)(H,25,30)/t22-/m1/s1" KVZ InChIKey InChI 1.03 MZEQXVHBSVQKGA-JOCHJYFZSA-N KVZ SMILES_CANONICAL CACTVS 3.385 "CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc34)C2=O)ccc1Cl" KVZ SMILES CACTVS 3.385 "CN(C)[S](=O)(=O)c1cc(NC(=O)CN2C(=O)N[C]3(CCCc4ccccc34)C2=O)ccc1Cl" KVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CN2C(=O)[C@]3(CCCc4c3cccc4)NC2=O" KVZ SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CN2C(=O)C3(CCCc4c3cccc4)NC2=O" # _pdbx_chem_comp_identifier.comp_id KVZ _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 "2-[(4~{R})-2',5'-bis(oxidanylidene)spiro[2,3-dihydro-1~{H}-naphthalene-4,4'-imidazolidine]-1'-yl]-~{N}-[4-chloranyl-3-(dimethylsulfamoyl)phenyl]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 KVZ "Create component" 2019-07-01 PDBE KVZ "Initial release" 2019-08-21 RCSB ##