data_LKK # _chem_comp.id LKK _chem_comp.name "3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H21 Br N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-21 _chem_comp.pdbx_modified_date 2020-04-03 _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 445.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LKK _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 6SMA _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 LKK C5 C1 C 0 1 Y N N 13.514 -52.307 -3.022 5.384 1.195 0.509 C5 LKK 1 LKK C4 C2 C 0 1 Y N N 13.337 -53.644 -3.467 6.037 0.047 0.098 C4 LKK 2 LKK C6 C3 C 0 1 Y N N 13.086 -51.933 -1.722 4.142 1.107 1.108 C6 LKK 3 LKK C3 C4 C 0 1 Y N N 12.743 -54.597 -2.627 5.446 -1.189 0.288 C3 LKK 4 LKK C7 C5 C 0 1 N N N 15.966 -52.215 6.909 -4.368 -0.827 2.116 C7 LKK 5 LKK C2 C6 C 0 1 Y N N 12.323 -54.225 -1.335 4.204 -1.277 0.887 C2 LKK 6 LKK C1 C7 C 0 1 Y N N 12.500 -52.894 -0.885 3.549 -0.128 1.292 C1 LKK 7 LKK C12 C8 C 0 1 Y N N 13.428 -49.889 2.620 -0.564 -0.601 -0.321 C12 LKK 8 LKK C13 C9 C 0 1 Y N N 12.317 -50.642 2.126 0.167 -1.057 0.723 C13 LKK 9 LKK C14 C10 C 0 1 N N N 13.312 -48.709 3.634 -1.776 -1.258 -0.929 C14 LKK 10 LKK C16 C11 C 0 1 N N N 13.516 -50.352 5.635 -4.201 -1.127 -0.729 C16 LKK 11 LKK C19 C12 C 0 1 N N N 13.925 -50.595 7.148 -5.448 -0.541 -0.119 C19 LKK 12 LKK C20 C13 C 0 1 N N N 14.919 -49.517 7.653 -6.660 -0.918 -0.975 C20 LKK 13 LKK C21 C14 C 0 1 N N N 14.499 -52.053 7.376 -5.632 -1.094 1.296 C21 LKK 14 LKK C8 C15 C 0 1 N N N 11.992 -52.533 0.580 2.195 -0.224 1.945 C8 LKK 15 LKK C9 C16 C 0 1 N N N 15.142 -49.558 9.205 -7.938 -0.431 -0.291 C9 LKK 16 LKK N10 N1 N 0 1 Y N N 14.147 -51.399 1.230 1.014 0.789 0.050 N10 LKK 17 LKK N11 N2 N 0 1 Y N N 14.523 -50.402 2.026 -0.001 0.551 -0.704 N11 LKK 18 LKK N15 N3 N 0 1 N N N 13.699 -49.026 5.019 -2.989 -0.688 -0.336 N15 LKK 19 LKK N9 N4 N 0 1 Y N N 12.832 -51.547 1.282 1.151 -0.150 0.919 N9 LKK 20 LKK O1 O1 O 0 1 N N N 12.580 -50.911 9.700 -6.529 1.854 0.343 O1 LKK 21 LKK O18 O2 O 0 1 N N N 13.044 -51.250 5.017 -4.288 -1.992 -1.575 O18 LKK 22 LKK O24 O3 O 0 1 N N N 11.179 -51.407 7.402 -4.076 1.638 0.577 O24 LKK 23 LKK S22 S1 S 0 1 N N N 12.345 -50.434 8.111 -5.296 1.265 -0.048 S22 LKK 24 LKK BR1 BR1 BR 0 0 N N N 13.909 -54.204 -5.261 7.737 0.167 -0.722 BR1 LKK 25 LKK H1 H1 H 0 1 N N N 13.973 -51.577 -3.672 5.847 2.160 0.365 H1 LKK 26 LKK H2 H2 H 0 1 N N N 13.210 -50.916 -1.380 3.634 2.003 1.432 H2 LKK 27 LKK H3 H3 H 0 1 N N N 12.608 -55.612 -2.969 5.956 -2.086 -0.033 H3 LKK 28 LKK H4 H4 H 0 1 N N N 16.299 -53.247 7.096 -3.517 -1.316 1.642 H4 LKK 29 LKK H5 H5 H 0 1 N N N 16.034 -51.997 5.833 -4.188 0.247 2.166 H5 LKK 30 LKK H6 H6 H 0 1 N N N 16.607 -51.516 7.466 -4.499 -1.220 3.124 H6 LKK 31 LKK H7 H7 H 0 1 N N N 11.865 -54.957 -0.686 3.742 -2.242 1.035 H7 LKK 32 LKK H8 H8 H 0 1 N N N 11.276 -50.509 2.381 -0.002 -1.963 1.286 H8 LKK 33 LKK H9 H9 H 0 1 N N N 13.958 -47.892 3.280 -1.782 -1.084 -2.005 H9 LKK 34 LKK H10 H10 H 0 1 N N N 12.265 -48.371 3.643 -1.745 -2.329 -0.734 H10 LKK 35 LKK H11 H11 H 0 1 N N N 15.888 -49.675 7.157 -6.571 -0.450 -1.955 H11 LKK 36 LKK H12 H12 H 0 1 N N N 14.526 -48.526 7.383 -6.700 -2.001 -1.092 H12 LKK 37 LKK H13 H13 H 0 1 N N N 13.874 -52.765 6.817 -5.812 -2.168 1.245 H13 LKK 38 LKK H14 H14 H 0 1 N N N 14.447 -52.284 8.450 -6.483 -0.605 1.769 H14 LKK 39 LKK H15 H15 H 0 1 N N N 10.973 -52.126 0.502 2.114 -1.172 2.478 H15 LKK 40 LKK H16 H16 H 0 1 N N N 11.972 -53.457 1.176 2.072 0.600 2.649 H16 LKK 41 LKK H17 H17 H 0 1 N N N 15.854 -48.771 9.495 -8.801 -0.698 -0.900 H17 LKK 42 LKK H18 H18 H 0 1 N N N 14.183 -49.391 9.718 -8.027 -0.898 0.690 H18 LKK 43 LKK H19 H19 H 0 1 N N N 15.545 -50.541 9.492 -7.898 0.652 -0.174 H19 LKK 44 LKK H20 H20 H 0 1 N N N 14.109 -48.301 5.572 -2.919 0.004 0.340 H20 LKK 45 LKK O2 O4 O 0 1 N Y N 11.923 -49.072 8.457 -5.121 1.689 -1.499 O2 LKK 46 LKK H21 H21 H 0 1 N N N 11.937 -48.966 9.401 -5.025 2.644 -1.621 H21 LKK 47 # # 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 LKK BR1 C4 SING N N 1 LKK C4 C5 DOUB Y N 2 LKK C4 C3 SING Y N 3 LKK C5 C6 SING Y N 4 LKK C3 C2 DOUB Y N 5 LKK C6 C1 DOUB Y N 6 LKK C2 C1 SING Y N 7 LKK C1 C8 SING N N 8 LKK C8 N9 SING N N 9 LKK N10 N9 SING Y N 10 LKK N10 N11 DOUB Y N 11 LKK N9 C13 SING Y N 12 LKK N11 C12 SING Y N 13 LKK C13 C12 DOUB Y N 14 LKK C12 C14 SING N N 15 LKK C14 N15 SING N N 16 LKK O18 C16 DOUB N N 17 LKK N15 C16 SING N N 18 LKK C16 C19 SING N N 19 LKK C7 C21 SING N N 20 LKK C19 C21 SING N N 21 LKK C19 C20 SING N N 22 LKK C19 S22 SING N N 23 LKK O24 S22 DOUB N N 24 LKK C20 C9 SING N N 25 LKK S22 O1 DOUB N N 26 LKK C5 H1 SING N N 27 LKK C6 H2 SING N N 28 LKK C3 H3 SING N N 29 LKK C7 H4 SING N N 30 LKK C7 H5 SING N N 31 LKK C7 H6 SING N N 32 LKK C2 H7 SING N N 33 LKK C13 H8 SING N N 34 LKK C14 H9 SING N N 35 LKK C14 H10 SING N N 36 LKK C20 H11 SING N N 37 LKK C20 H12 SING N N 38 LKK C21 H13 SING N N 39 LKK C21 H14 SING N N 40 LKK C8 H15 SING N N 41 LKK C8 H16 SING N N 42 LKK C9 H17 SING N N 43 LKK C9 H18 SING N N 44 LKK C9 H19 SING N N 45 LKK N15 H20 SING N N 46 LKK S22 O2 SING N N 47 LKK O2 H21 SING N N 48 # # 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 LKK InChI InChI 1.03 "InChI=1S/C16H21BrN4O4S/c1-3-16(4-2,26(23,24)25)15(22)18-9-14-11-21(20-19-14)10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H,23,24,25)" LKK InChIKey InChI 1.03 XOALJRIEKUWYNB-UHFFFAOYSA-N LKK SMILES_CANONICAL CACTVS 3.385 "CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O" LKK SMILES CACTVS 3.385 "CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O" LKK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O" LKK SMILES "OpenEye OEToolkits" 2.0.7 "CCC(CC)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O" # _pdbx_chem_comp_identifier.comp_id LKK _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 "3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LKK "Create component" 2019-08-21 EBI LKK "Initial release" 2020-04-08 RCSB ##