data_2KP # _chem_comp.id 2KP _chem_comp.name "N~6~-(4-bromobenzoyl)-L-lysine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C13 H17 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id LYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-21 _chem_comp.pdbx_modified_date 2014-09-26 _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 329.190 _chem_comp.one_letter_code K _chem_comp.three_letter_code 2KP _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 4NMV _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 2KP N N N 0 1 N N N 11.335 19.594 22.357 -6.918 0.966 1.093 N 2KP 1 2KP CA CA C 0 1 N N S 10.590 18.343 22.347 -6.684 0.123 -0.087 CA 2KP 2 2KP C C C 0 1 N N N 9.200 18.649 22.821 -7.694 -0.996 -0.113 C 2KP 3 2KP O O O 0 1 N N N 9.015 19.319 23.850 -8.275 -1.309 0.899 O 2KP 4 2KP CB CB C 0 1 N N N 11.239 17.324 23.289 -5.273 -0.465 -0.022 CB 2KP 5 2KP CG CG C 0 1 N N N 12.639 16.942 22.872 -4.245 0.664 -0.121 CG 2KP 6 2KP CD CD C 0 1 N N N 13.002 15.568 23.390 -2.834 0.076 -0.056 CD 2KP 7 2KP CE CE C 0 1 N N N 13.102 15.581 24.893 -1.806 1.205 -0.155 CE 2KP 8 2KP NZ NZ N 0 1 N N N 14.239 16.414 25.334 -0.455 0.642 -0.093 NZ 2KP 9 2KP C02 C02 C 0 1 N N N 14.151 17.693 26.021 0.618 1.455 -0.162 C02 2KP 10 2KP O03 O03 O 0 1 N N N 13.031 18.256 26.081 0.464 2.655 -0.275 O03 2KP 11 2KP C04 C04 C 0 1 Y N N 15.396 18.446 26.334 1.981 0.887 -0.100 C04 2KP 12 2KP C05 C05 C 0 1 Y N N 15.326 19.732 26.851 3.094 1.726 -0.171 C05 2KP 13 2KP C06 C06 C 0 1 Y N N 16.493 20.426 27.138 4.363 1.190 -0.112 C06 2KP 14 2KP C07 C07 C 0 1 Y N N 17.723 19.830 26.912 4.535 -0.178 0.018 C07 2KP 15 2KP BR BR BR 0 0 N N N 19.354 20.794 27.315 6.279 -0.904 0.097 BR 2KP 16 2KP C09 C09 C 0 1 Y N N 17.793 18.546 26.394 3.435 -1.015 0.089 C09 2KP 17 2KP C10 C10 C 0 1 Y N N 16.628 17.855 26.106 2.160 -0.491 0.036 C10 2KP 18 2KP OXT O1 O 0 1 N Y N 8.216 18.157 22.076 -7.947 -1.644 -1.261 O1 2KP 19 2KP H1 H1 H 0 1 N N N 12.271 19.428 22.045 -7.819 1.417 1.043 H1 2KP 20 2KP H2 H2 H 0 1 N N N 10.892 20.250 21.746 -6.829 0.430 1.944 H2 2KP 21 2KP H4 H4 H 0 1 N N N 10.553 17.927 21.329 -6.786 0.725 -0.989 H4 2KP 22 2KP H5 H5 H 0 1 N N N 11.280 17.757 24.299 -5.142 -0.994 0.922 H5 2KP 23 2KP H6 H6 H 0 1 N N N 10.618 16.416 23.305 -5.130 -1.160 -0.850 H6 2KP 24 2KP H7 H7 H 0 1 N N N 12.699 16.940 21.774 -4.375 1.192 -1.065 H7 2KP 25 2KP H8 H8 H 0 1 N N N 13.349 17.678 23.277 -4.387 1.358 0.707 H8 2KP 26 2KP H9 H9 H 0 1 N N N 12.227 14.850 23.085 -2.704 -0.453 0.888 H9 2KP 27 2KP H10 H10 H 0 1 N N N 13.970 15.265 22.965 -2.691 -0.619 -0.884 H10 2KP 28 2KP H11 H11 H 0 1 N N N 12.171 15.989 25.313 -1.936 1.733 -1.099 H11 2KP 29 2KP H12 H12 H 0 1 N N N 13.247 14.552 25.254 -1.949 1.899 0.673 H12 2KP 30 2KP H13 H13 H 0 1 N N N 15.156 16.066 25.142 -0.332 -0.316 -0.003 H13 2KP 31 2KP H14 H14 H 0 1 N N N 14.365 20.192 27.030 2.961 2.793 -0.272 H14 2KP 32 2KP H15 H15 H 0 1 N N N 16.442 21.428 27.537 5.225 1.839 -0.166 H15 2KP 33 2KP H16 H16 H 0 1 N N N 18.754 18.086 26.216 3.575 -2.082 0.190 H16 2KP 34 2KP H17 H17 H 0 1 N N N 16.680 16.854 25.703 1.303 -1.145 0.096 H17 2KP 35 2KP HXT H18 H 0 1 N N N 7.379 18.399 22.455 -8.603 -2.354 -1.229 H18 2KP 36 # 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 2KP CA N SING N N 1 2KP CA C SING N N 2 2KP CA CB SING N N 3 2KP C O DOUB N N 4 2KP CG CB SING N N 5 2KP CG CD SING N N 6 2KP CD CE SING N N 7 2KP CE NZ SING N N 8 2KP NZ C02 SING N N 9 2KP C02 O03 DOUB N N 10 2KP C02 C04 SING N N 11 2KP C10 C04 DOUB Y N 12 2KP C10 C09 SING Y N 13 2KP C04 C05 SING Y N 14 2KP C09 C07 DOUB Y N 15 2KP C05 C06 DOUB Y N 16 2KP C07 C06 SING Y N 17 2KP C07 BR SING N N 18 2KP C OXT SING N N 19 2KP N H1 SING N N 20 2KP N H2 SING N N 21 2KP CA H4 SING N N 22 2KP CB H5 SING N N 23 2KP CB H6 SING N N 24 2KP CG H7 SING N N 25 2KP CG H8 SING N N 26 2KP CD H9 SING N N 27 2KP CD H10 SING N N 28 2KP CE H11 SING N N 29 2KP CE H12 SING N N 30 2KP NZ H13 SING N N 31 2KP C05 H14 SING N N 32 2KP C06 H15 SING N N 33 2KP C09 H16 SING N N 34 2KP C10 H17 SING N N 35 2KP OXT HXT SING N N 36 # 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 2KP SMILES ACDLabs 12.01 "O=C(c1ccc(Br)cc1)NCCCCC(C(=O)O)N" 2KP InChI InChI 1.03 "InChI=1S/C13H17BrN2O3/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(18)19/h4-7,11H,1-3,8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1" 2KP InChIKey InChI 1.03 VZGABVAOPKKDKB-NSHDSACASA-N 2KP SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CCCCNC(=O)c1ccc(Br)cc1)C(O)=O" 2KP SMILES CACTVS 3.385 "N[CH](CCCCNC(=O)c1ccc(Br)cc1)C(O)=O" 2KP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)N)Br" 2KP SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCCC(C(=O)O)N)Br" # 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 2KP "SYSTEMATIC NAME" ACDLabs 12.01 "N~6~-(4-bromobenzoyl)-L-lysine" 2KP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-azanyl-6-[(4-bromophenyl)carbonylamino]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 2KP "Create component" 2013-11-21 RCSB 2KP "Initial release" 2014-10-01 RCSB #