data_6K8 # _chem_comp.id 6K8 _chem_comp.name "N-(benzenecarbonyl)glycyl-L-arginine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-21 _chem_comp.pdbx_modified_date 2017-05-19 _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 335.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6K8 _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 5JHK _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 6K8 N1 N1 N 0 1 N N N 31.490 -16.379 28.876 6.604 3.743 -0.598 N1 6K8 1 6K8 C2 C1 C 0 1 N N N 31.249 -11.826 28.090 3.510 0.056 -0.336 C2 6K8 2 6K8 N3 N2 N 0 1 N N N 29.537 -9.786 26.711 0.911 -1.006 0.566 N3 6K8 3 6K8 C4 C2 C 0 1 N N S 28.965 -10.883 27.459 1.841 -1.801 -0.240 C4 6K8 4 6K8 C5 C3 C 0 1 N N N 27.593 -10.511 27.990 1.649 -3.263 0.068 C5 6K8 5 6K8 C6 C4 C 0 1 N N N 29.423 -9.738 25.382 -0.349 -0.799 0.133 C6 6K8 6 6K8 C8 C5 C 0 1 N N N 29.928 -6.662 25.922 -3.616 0.781 0.839 C8 6K8 7 6K8 O3 O1 O 0 1 N N N 29.788 -10.643 24.634 -0.712 -1.270 -0.924 O3 6K8 8 6K8 O1 O2 O 0 1 N N N 26.672 -11.267 27.929 0.820 -3.607 0.877 O1 6K8 9 6K8 O O3 O 0 1 N N N 27.566 -9.339 28.558 2.399 -4.185 -0.557 O 6K8 10 6K8 C3 C6 C 0 1 N N N 29.917 -11.343 28.581 3.278 -1.394 0.092 C3 6K8 11 6K8 C1 C7 C 0 1 N N N 31.125 -13.088 27.285 4.947 0.463 -0.004 C1 6K8 12 6K8 N2 N3 N 0 1 N N N 30.959 -14.259 28.140 5.169 1.852 -0.413 N2 6K8 13 6K8 C C8 C 0 1 N N N 31.648 -15.402 27.984 6.396 2.440 -0.214 C 6K8 14 6K8 N N4 N 0 1 N N N 32.452 -15.529 26.954 7.361 1.761 0.339 N 6K8 15 6K8 C7 C9 C 0 1 N N N 28.757 -8.484 24.848 -1.306 0.019 0.962 C7 6K8 16 6K8 N4 N5 N 0 1 N N N 29.636 -7.335 24.815 -2.599 0.096 0.280 N4 6K8 17 6K8 O2 O4 O 0 1 N N N 30.470 -7.204 26.896 -3.460 1.335 1.910 O2 6K8 18 6K8 C9 C10 C 0 1 Y N N 29.561 -5.205 25.949 -4.922 0.860 0.150 C9 6K8 19 6K8 C14 C11 C 0 1 Y N N 29.447 -4.469 24.775 -5.107 0.220 -1.077 C14 6K8 20 6K8 C13 C12 C 0 1 Y N N 29.115 -3.132 24.824 -6.328 0.296 -1.714 C13 6K8 21 6K8 C12 C13 C 0 1 Y N N 28.899 -2.515 26.032 -7.369 1.005 -1.140 C12 6K8 22 6K8 C11 C14 C 0 1 Y N N 29.021 -3.227 27.200 -7.192 1.642 0.076 C11 6K8 23 6K8 C10 C15 C 0 1 Y N N 29.349 -4.569 27.164 -5.977 1.569 0.727 C10 6K8 24 6K8 H1 H1 H 0 1 N N N 30.866 -16.256 29.647 5.885 4.248 -1.010 H1 6K8 25 6K8 H2 H2 H 0 1 N N N 31.996 -17.236 28.774 7.468 4.159 -0.454 H2 6K8 26 6K8 H3 H3 H 0 1 N N N 31.899 -12.019 28.956 3.344 0.150 -1.409 H3 6K8 27 6K8 H4 H4 H 0 1 N N N 31.700 -11.045 27.460 2.816 0.707 0.197 H4 6K8 28 6K8 H5 H5 H 0 1 N N N 30.022 -9.057 27.194 1.201 -0.629 1.411 H5 6K8 29 6K8 H6 H6 H 0 1 N N N 28.834 -11.735 26.776 1.648 -1.623 -1.298 H6 6K8 30 6K8 H7 H7 H 0 1 N N N 26.700 -9.180 28.916 2.239 -5.110 -0.327 H7 6K8 31 6K8 H8 H8 H 0 1 N N N 30.086 -10.495 29.261 3.972 -2.045 -0.440 H8 6K8 32 6K8 H9 H9 H 0 1 N N N 29.433 -12.163 29.131 3.444 -1.488 1.165 H9 6K8 33 6K8 H10 H10 H 0 1 N N N 30.251 -13.004 26.622 5.113 0.369 1.069 H10 6K8 34 6K8 H11 H11 H 0 1 N N N 32.034 -13.215 26.679 5.641 -0.188 -0.536 H11 6K8 35 6K8 H12 H12 H 0 1 N N N 30.294 -14.208 28.885 4.450 2.357 -0.825 H12 6K8 36 6K8 H13 H13 H 0 1 N N N 32.904 -16.421 26.939 8.227 2.176 0.480 H13 6K8 37 6K8 H15 H15 H 0 1 N N N 27.896 -8.246 25.490 -1.436 -0.452 1.936 H15 6K8 38 6K8 H16 H16 H 0 1 N N N 28.407 -8.684 23.825 -0.904 1.023 1.095 H16 6K8 39 6K8 H17 H17 H 0 1 N N N 30.030 -7.043 23.944 -2.724 -0.346 -0.575 H17 6K8 40 6K8 H18 H18 H 0 1 N N N 29.619 -4.946 23.822 -4.296 -0.333 -1.526 H18 6K8 41 6K8 H19 H19 H 0 1 N N N 29.024 -2.567 23.908 -6.473 -0.198 -2.663 H19 6K8 42 6K8 H20 H20 H 0 1 N N N 28.633 -1.469 26.063 -8.322 1.063 -1.643 H20 6K8 43 6K8 H21 H21 H 0 1 N N N 28.860 -2.737 28.149 -8.008 2.194 0.519 H21 6K8 44 6K8 H22 H22 H 0 1 N N N 29.441 -5.125 28.085 -5.842 2.062 1.678 H22 6K8 45 # 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 6K8 O3 C6 DOUB N N 1 6K8 C14 C13 DOUB Y N 2 6K8 C14 C9 SING Y N 3 6K8 N4 C7 SING N N 4 6K8 N4 C8 SING N N 5 6K8 C13 C12 SING Y N 6 6K8 C7 C6 SING N N 7 6K8 C6 N3 SING N N 8 6K8 C8 C9 SING N N 9 6K8 C8 O2 DOUB N N 10 6K8 C9 C10 DOUB Y N 11 6K8 C12 C11 DOUB Y N 12 6K8 N3 C4 SING N N 13 6K8 N C DOUB N N 14 6K8 C10 C11 SING Y N 15 6K8 C1 C2 SING N N 16 6K8 C1 N2 SING N N 17 6K8 C4 C5 SING N N 18 6K8 C4 C3 SING N N 19 6K8 O1 C5 DOUB N N 20 6K8 C N2 SING N N 21 6K8 C N1 SING N N 22 6K8 C5 O SING N N 23 6K8 C2 C3 SING N N 24 6K8 N1 H1 SING N N 25 6K8 N1 H2 SING N N 26 6K8 C2 H3 SING N N 27 6K8 C2 H4 SING N N 28 6K8 N3 H5 SING N N 29 6K8 C4 H6 SING N N 30 6K8 O H7 SING N N 31 6K8 C3 H8 SING N N 32 6K8 C3 H9 SING N N 33 6K8 C1 H10 SING N N 34 6K8 C1 H11 SING N N 35 6K8 N2 H12 SING N N 36 6K8 N H13 SING N N 37 6K8 C7 H15 SING N N 38 6K8 C7 H16 SING N N 39 6K8 N4 H17 SING N N 40 6K8 C14 H18 SING N N 41 6K8 C13 H19 SING N N 42 6K8 C12 H20 SING N N 43 6K8 C11 H21 SING N N 44 6K8 C10 H22 SING N N 45 # 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 6K8 SMILES ACDLabs 12.01 "N/C(NCCCC(NC(=O)CNC(c1ccccc1)=O)C(O)=O)=N" 6K8 InChI InChI 1.03 "InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m0/s1" 6K8 InChIKey InChI 1.03 GFLCPYUSPYXNBV-NSHDSACASA-N 6K8 SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(O)=O" 6K8 SMILES CACTVS 3.385 "NC(=N)NCCC[CH](NC(=O)CNC(=O)c1ccccc1)C(O)=O" 6K8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)c1ccccc1" 6K8 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)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 6K8 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(benzenecarbonyl)glycyl-L-arginine" 6K8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-(2-benzamidoethanoylamino)-5-carbamimidamido-pentanoic 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 6K8 "Create component" 2016-04-21 EBI 6K8 "Initial release" 2017-05-24 RCSB #