data_2OY # _chem_comp.id 2OY _chem_comp.name "N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide (Bound Form)" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 Cl N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Tosyllysine Chloromethyl Ketone (Bound Form)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 334.862 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2OY _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 4NSV _chem_comp.pdbx_subcomponent_list "TSU LYJ 0QE" _chem_comp.pdbx_processing_site RCSB # # 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 2OY S S S 0 1 N N N 19.814 0.990 22.637 0.189 1.463 0.979 S TSU 1 2OY OS1 OS1 O 0 1 N N N 18.668 1.611 23.160 1.090 2.053 0.052 O1 TSU 2 2OY OS2 OS2 O 0 1 N N N 20.922 0.878 23.512 -0.019 1.970 2.290 O2 TSU 3 2OY C7 C7 C 0 1 Y N N 20.375 1.893 21.269 -1.390 1.446 0.196 C1 TSU 4 2OY C5 C5 C 0 1 Y N N 21.676 1.896 20.953 -2.537 1.309 0.956 C2 TSU 5 2OY C3 C3 C 0 1 Y N N 22.126 2.692 19.791 -3.775 1.295 0.342 C3 TSU 6 2OY C2 C2 C 0 1 Y N N 21.239 3.401 19.070 -3.867 1.418 -1.032 C4 TSU 7 2OY C4 C4 C 0 1 Y N N 19.800 3.380 19.462 -2.720 1.555 -1.791 C5 TSU 8 2OY C6 C6 C 0 1 Y N N 19.395 2.672 20.515 -1.482 1.575 -1.177 C6 TSU 9 2OY C1 C1 C 0 1 N N N 21.672 4.214 17.880 -5.216 1.396 -1.702 C7 TSU 10 2OY N N N 0 1 N N N 19.418 -0.490 22.114 0.665 -0.113 1.157 N LYJ 11 2OY CA CA C 0 1 N N S 20.308 -1.639 22.194 0.903 -0.944 -0.026 CA LYJ 12 2OY C C C 0 1 N N S 20.458 -2.291 20.801 0.072 -2.224 0.075 C LYJ 13 2OY O O O 0 1 N N N 21.523 -3.204 20.795 0.215 -2.981 -1.128 O LYJ 14 2OY CB CB C 0 1 N N N 19.791 -2.628 23.263 2.388 -1.305 -0.105 CB LYJ 15 2OY CG CG C 0 1 N N N 19.932 -2.132 24.704 3.210 -0.035 -0.331 CG LYJ 16 2OY CD CD C 0 1 N N N 19.311 -3.075 25.736 4.695 -0.396 -0.410 CD LYJ 17 2OY CE CE C 0 1 N N N 19.526 -2.563 27.155 5.517 0.875 -0.636 CE LYJ 18 2OY NZ NZ N 0 1 N N N 18.825 -3.344 28.162 6.943 0.528 -0.711 NZ LYJ 19 2OY C8 C8 C 0 1 N N N 20.714 -1.318 19.629 -1.401 -1.862 0.276 C1 0QE 20 2OY CL1 CL1 CL 0 0 N Y N 19.599 -0.600 18.959 -2.359 -3.365 0.545 CL1 0QE 21 2OY H5 H5 H 0 1 N N N 22.384 1.327 21.537 -2.465 1.213 2.029 H2 TSU 22 2OY H3 H3 H 0 1 N N N 23.171 2.704 19.520 -4.671 1.187 0.936 H3 TSU 23 2OY H4 H4 H 0 1 N N N 19.080 3.944 18.887 -2.792 1.651 -2.865 H5 TSU 24 2OY H6 H6 H 0 1 N N N 18.355 2.674 20.808 -0.586 1.682 -1.770 H6 TSU 25 2OY H13 H13 H 0 1 N N N 21.933 5.232 18.206 -5.480 0.369 -1.955 H71 TSU 26 2OY H12 H12 H 0 1 N N N 22.549 3.742 17.414 -5.965 1.807 -1.024 H72 TSU 27 2OY H11 H11 H 0 1 N N N 20.850 4.262 17.150 -5.180 1.996 -2.611 H73 TSU 28 2OY H H H 0 1 N N N 19.194 -0.386 21.145 0.786 -0.486 2.044 H LYJ 29 2OY HA HA H 0 1 N N N 21.304 -1.295 22.511 0.615 -0.393 -0.921 HA LYJ 30 2OY H1 H1 H 0 1 N N N 19.521 -2.826 20.586 0.419 -2.817 0.921 H1 LYJ 31 2OY H99 H99 H 0 1 N N N 21.410 -3.828 21.503 -0.075 -2.514 -1.924 H99 LYJ 32 2OY HB2 HB2 H 0 1 N N N 18.726 -2.820 23.068 2.697 -1.777 0.828 HB2 LYJ 33 2OY HB1 HB1 H 0 1 N N N 20.356 -3.567 23.165 2.550 -1.995 -0.933 HB1 LYJ 34 2OY HG1 HG1 H 0 1 N N N 21.003 -2.023 24.932 2.901 0.438 -1.263 HG1 LYJ 35 2OY HG2 HG2 H 0 1 N N N 19.438 -1.153 24.785 3.048 0.655 0.497 HG2 LYJ 36 2OY HD2 HD2 H 0 1 N N N 18.231 -3.155 25.544 5.004 -0.868 0.523 HD2 LYJ 37 2OY HD1 HD1 H 0 1 N N N 19.775 -4.068 25.639 4.857 -1.086 -1.238 HD1 LYJ 38 2OY HE1 HE1 H 0 1 N N N 20.603 -2.593 27.377 5.208 1.347 -1.568 HE1 LYJ 39 2OY HE2 HE2 H 0 1 N N N 19.169 -1.524 27.209 5.355 1.565 0.192 HE2 LYJ 40 2OY HZ2 HZ2 H 0 1 N N N 19.005 -2.960 29.067 7.110 -0.160 -1.430 HZ2 LYJ 41 2OY HZ3 HZ3 H 0 1 N N N 17.842 -3.319 27.979 7.508 1.351 -0.860 HZ3 LYJ 42 2OY H83 H83 H 0 1 N N N 21.396 -0.544 20.011 -1.499 -1.209 1.144 H 0QE 43 2OY H82 H82 H 0 1 N N N 21.222 -1.901 18.847 -1.773 -1.347 -0.610 HA 0QE 44 # # 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 2OY C1 C2 SING N N 1 2OY C2 C4 DOUB Y N 2 2OY C2 C3 SING Y N 3 2OY C4 C6 SING Y N 4 2OY C8 C SING N N 5 2OY C3 C5 DOUB Y N 6 2OY C6 C7 DOUB Y N 7 2OY O C SING N N 8 2OY C CA SING N N 9 2OY C5 C7 SING Y N 10 2OY C7 S SING N N 11 2OY N CA SING N N 12 2OY N S SING N N 13 2OY CA CB SING N N 14 2OY S OS1 DOUB N N 15 2OY S OS2 DOUB N N 16 2OY CB CG SING N N 17 2OY CG CD SING N N 18 2OY CD CE SING N N 19 2OY CE NZ SING N N 20 2OY C8 CL1 SING N N 21 2OY C1 H13 SING N N 22 2OY C1 H12 SING N N 23 2OY C1 H11 SING N N 24 2OY C3 H3 SING N N 25 2OY C4 H4 SING N N 26 2OY C5 H5 SING N N 27 2OY C6 H6 SING N N 28 2OY N H SING N N 29 2OY CA HA SING N N 30 2OY C H1 SING N N 31 2OY O H99 SING N N 32 2OY C8 H83 SING N N 33 2OY C8 H82 SING N N 34 2OY CB HB2 SING N N 35 2OY CB HB1 SING N N 36 2OY CG HG1 SING N N 37 2OY CG HG2 SING N N 38 2OY CD HD2 SING N N 39 2OY CD HD1 SING N N 40 2OY CE HE1 SING N N 41 2OY CE HE2 SING N N 42 2OY NZ HZ2 SING N N 43 2OY NZ HZ3 SING N N 44 # # 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 2OY SMILES ACDLabs 12.01 "O=S(=O)(NC(CCCCN)C(O)CCl)c1ccc(cc1)C" 2OY InChI InChI 1.03 "InChI=1S/C14H23ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13-14,17-18H,2-4,9-10,16H2,1H3/t13-,14+/m0/s1" 2OY InChIKey InChI 1.03 HBYAITRXPLQDLO-UONOGXRCSA-N 2OY SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)N[C@@H](CCCCN)[C@H](O)CCl" 2OY SMILES CACTVS 3.385 "Cc1ccc(cc1)[S](=O)(=O)N[CH](CCCCN)[CH](O)CCl" 2OY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCCN)[C@@H](CCl)O" 2OY SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(CCl)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 2OY "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S,3S)-7-amino-1-chloro-2-hydroxyheptan-3-yl]-4-methylbenzenesulfonamide" 2OY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S,3S)-7-azanyl-1-chloranyl-2-oxidanyl-heptan-3-yl]-4-methyl-benzenesulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2OY "Create component" 2013-12-19 RCSB 2OY "Initial release" 2014-04-23 RCSB 2OY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2OY _pdbx_chem_comp_synonyms.name "Tosyllysine Chloromethyl Ketone (Bound Form)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##