data_DNS # _chem_comp.id DNS _chem_comp.name "N~6~-{[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}-L-LYSINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C18 H25 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms "DANSYLLYSINE; DNS-LYSINE; N(EPSILON)-DANSYL-L-LYSINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-02-22 _chem_comp.pdbx_modified_date 2020-06-17 _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 379.474 _chem_comp.one_letter_code K _chem_comp.three_letter_code DNS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WZ1 _chem_comp.pdbx_subcomponent_list ? _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 DNS C1 C1 C 0 1 N N N 69.313 20.925 -39.152 4.310 -3.814 0.230 C1 DNS 1 DNS N1 N1 N 0 1 N N N 68.848 19.893 -40.093 4.912 -2.488 0.422 N1 DNS 2 DNS C2 C2 C 0 1 N N N 68.691 19.912 -41.571 6.184 -2.492 -0.313 C2 DNS 3 DNS C3 C3 C 0 1 Y N N 69.308 18.580 -39.675 4.080 -1.575 -0.223 C3 DNS 4 DNS C4 C4 C 0 1 Y N N 70.524 18.415 -38.943 3.845 -1.682 -1.577 C4 DNS 5 DNS C5 C5 C 0 1 Y N N 70.979 17.143 -38.522 3.016 -0.775 -2.229 C5 DNS 6 DNS C6 C6 C 0 1 Y N N 70.253 16.000 -38.793 2.417 0.243 -1.552 C6 DNS 7 DNS C7 C7 C 0 1 Y N N 69.017 16.071 -39.519 2.630 0.388 -0.171 C7 DNS 8 DNS C8 C8 C 0 1 Y N N 68.232 14.894 -39.806 2.024 1.429 0.554 C8 DNS 9 DNS S S S 0 1 N N N 68.749 13.299 -39.260 0.979 2.587 -0.265 S DNS 10 DNS OA OA O 0 1 N N N 69.029 13.426 -37.887 1.697 3.006 -1.417 OA DNS 11 DNS OB OB O 0 1 N N N 67.709 12.445 -39.743 0.483 3.446 0.752 OB DNS 12 DNS NZ NZ N 0 1 N N N 70.180 12.950 -40.032 -0.335 1.755 -0.832 NZ DNS 13 DNS CE CE C 0 1 N N N 70.289 11.916 -41.070 -1.260 1.117 0.109 CE DNS 14 DNS CD CD C 0 1 N N N 71.362 12.281 -42.133 -2.566 0.777 -0.611 CD DNS 15 DNS CG CG C 0 1 N N N 72.041 13.633 -41.844 -3.532 0.112 0.371 CG DNS 16 DNS CB CB C 0 1 N N N 73.496 13.621 -42.364 -4.838 -0.229 -0.349 CB DNS 17 DNS CA CA C 0 1 N N S 73.981 15.070 -42.610 -5.804 -0.894 0.633 CA DNS 18 DNS C C C 0 1 N N N 74.682 15.626 -41.388 -7.133 -1.118 -0.042 C DNS 19 DNS OXT O O 0 1 N Y N 75.622 16.375 -41.511 -8.004 -0.104 -0.160 OXT DNS 20 DNS O OXT O 0 1 N N N 74.265 15.297 -40.160 -7.413 -2.210 -0.477 O DNS 21 DNS N N N 0 1 N N N 74.919 15.095 -43.753 -5.251 -2.185 1.066 N DNS 22 DNS C9 C9 C 0 1 Y N N 67.039 15.019 -40.519 2.255 1.542 1.891 C9 DNS 23 DNS C10 C10 C 0 1 Y N N 66.573 16.271 -40.968 3.079 0.636 2.556 C10 DNS 24 DNS C11 C11 C 0 1 Y N N 67.286 17.427 -40.708 3.678 -0.387 1.886 C11 DNS 25 DNS C12 C12 C 0 1 Y N N 68.528 17.377 -39.980 3.467 -0.533 0.506 C12 DNS 26 DNS H11A 1H1 H 0 0 N N N 68.576 21.741 -39.110 3.358 -3.861 0.760 H11A DNS 27 DNS H12 2H1 H 0 1 N N N 70.281 21.322 -39.492 4.143 -3.988 -0.833 H12 DNS 28 DNS H13 3H1 H 0 1 N N N 69.429 20.484 -38.151 4.981 -4.578 0.622 H13 DNS 29 DNS H21 1H2 H 0 1 N N N 69.167 19.018 -42.001 6.006 -2.791 -1.346 H21 DNS 30 DNS H22 2H2 H 0 1 N N N 69.169 20.815 -41.979 6.618 -1.493 -0.294 H22 DNS 31 DNS H23 3H2 H 0 1 N N N 67.621 19.917 -41.827 6.872 -3.196 0.155 H23 DNS 32 DNS H4 H4 H 0 1 N N N 71.114 19.288 -38.704 4.309 -2.480 -2.138 H4 DNS 33 DNS H5 H5 H 0 1 N N N 71.910 17.065 -37.980 2.847 -0.879 -3.291 H5 DNS 34 DNS H6 H6 H 0 1 N N N 70.619 15.042 -38.455 1.777 0.938 -2.076 H6 DNS 35 DNS HZ HNZ H 0 1 N N N 70.453 13.802 -40.479 -0.493 1.689 -1.786 HZ DNS 36 DNS HE3 1HE H 0 1 N N N 69.316 11.833 -41.577 -0.811 0.203 0.498 HE3 DNS 37 DNS HE2 2HE H 0 1 N N N 70.572 10.966 -40.594 -1.467 1.800 0.934 HE2 DNS 38 DNS HD3 1HD H 0 1 N N N 70.857 12.360 -43.107 -3.016 1.691 -1.000 HD3 DNS 39 DNS HD2 2HD H 0 1 N N N 72.133 11.497 -42.134 -2.359 0.095 -1.436 HD2 DNS 40 DNS HG3 1HG H 0 1 N N N 72.049 13.806 -40.758 -3.083 -0.802 0.760 HG3 DNS 41 DNS HG2 2HG H 0 1 N N N 71.482 14.434 -42.349 -3.739 0.794 1.196 HG2 DNS 42 DNS HB3 1HB H 0 1 N N N 73.538 13.060 -43.309 -5.288 0.685 -0.738 HB3 DNS 43 DNS HB2 2HB H 0 1 N N N 74.145 13.142 -41.617 -4.631 -0.911 -1.174 HB2 DNS 44 DNS HA HA H 0 1 N N N 73.099 15.691 -42.827 -5.942 -0.249 1.501 HA DNS 45 DNS HO HO H 0 1 N N N 75.939 16.630 -40.652 -8.857 -0.248 -0.593 HO DNS 46 DNS H 1HN H 0 1 N N N 75.486 15.917 -43.701 -5.961 -2.632 1.626 H DNS 47 DNS H2 2HN H 0 1 N Y N 74.402 15.101 -44.609 -5.141 -2.746 0.234 H2 DNS 48 DNS H9 H9 H 0 1 N N N 66.458 14.134 -40.732 1.791 2.345 2.445 H9 DNS 49 DNS H10 H10 H 0 1 N N N 65.648 16.328 -41.522 3.243 0.746 3.617 H10 DNS 50 DNS H11 H11 H 0 1 N N N 66.908 18.377 -41.054 4.314 -1.083 2.414 H11 DNS 51 # # 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 DNS C1 N1 SING N N 1 DNS C1 H11A SING N N 2 DNS C1 H12 SING N N 3 DNS C1 H13 SING N N 4 DNS N1 C2 SING N N 5 DNS N1 C3 SING N N 6 DNS C2 H21 SING N N 7 DNS C2 H22 SING N N 8 DNS C2 H23 SING N N 9 DNS C3 C4 SING Y N 10 DNS C3 C12 DOUB Y N 11 DNS C4 C5 DOUB Y N 12 DNS C4 H4 SING N N 13 DNS C5 C6 SING Y N 14 DNS C5 H5 SING N N 15 DNS C6 C7 DOUB Y N 16 DNS C6 H6 SING N N 17 DNS C7 C8 SING Y N 18 DNS C7 C12 SING Y N 19 DNS C8 S SING N N 20 DNS C8 C9 DOUB Y N 21 DNS S OA DOUB N N 22 DNS S OB DOUB N N 23 DNS S NZ SING N N 24 DNS NZ CE SING N N 25 DNS NZ HZ SING N N 26 DNS CE CD SING N N 27 DNS CE HE3 SING N N 28 DNS CE HE2 SING N N 29 DNS CD CG SING N N 30 DNS CD HD3 SING N N 31 DNS CD HD2 SING N N 32 DNS CG CB SING N N 33 DNS CG HG3 SING N N 34 DNS CG HG2 SING N N 35 DNS CB CA SING N N 36 DNS CB HB3 SING N N 37 DNS CB HB2 SING N N 38 DNS CA C SING N N 39 DNS CA N SING N N 40 DNS CA HA SING N N 41 DNS C OXT SING N N 42 DNS C O DOUB N N 43 DNS OXT HO SING N N 44 DNS N H SING N N 45 DNS N H2 SING N N 46 DNS C9 C10 SING Y N 47 DNS C9 H9 SING N N 48 DNS C10 C11 DOUB Y N 49 DNS C10 H10 SING N N 50 DNS C11 C12 SING Y N 51 DNS C11 H11 SING N N 52 # # 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 DNS SMILES ACDLabs 10.04 "O=C(O)C(N)CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C" DNS SMILES_CANONICAL CACTVS 3.341 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[C@H](N)C(O)=O" DNS SMILES CACTVS 3.341 "CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCC[CH](N)C(O)=O" DNS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@@H](C(=O)O)N" DNS SMILES "OpenEye OEToolkits" 1.5.0 "CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCC(C(=O)O)N" DNS InChI InChI 1.03 "InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1" DNS InChIKey InChI 1.03 VQPRNSWQIAHPMS-HNNXBMFYSA-N # # 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 DNS "SYSTEMATIC NAME" ACDLabs 10.04 "N~6~-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-lysine" DNS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]hexanoic 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 DNS "Create component" 2005-02-22 RCSB DNS "Modify descriptor" 2011-06-04 RCSB DNS "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 DNS DANSYLLYSINE ? ? 2 DNS DNS-LYSINE ? ? 3 DNS "N(EPSILON)-DANSYL-L-LYSINE" ? ? ##