data_AR5 # _chem_comp.id AR5 _chem_comp.name "N~2~-(tert-butoxycarbonyl)-L-arginine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-30 _chem_comp.pdbx_modified_date 2017-03-31 _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 274.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AR5 _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 5J1X _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 AR5 O3 O1 O 0 1 N N N 24.121 6.065 12.519 -2.454 0.148 1.073 O3 AR5 1 AR5 C6 C1 C 0 1 N N N 24.871 5.768 13.430 -2.015 -0.199 -0.005 C6 AR5 2 AR5 O2 O2 O 0 1 N N N 24.908 4.581 14.080 -2.636 -1.166 -0.706 O2 AR5 3 AR5 C7 C2 C 0 1 N N N 24.209 3.382 13.553 -3.826 -1.750 -0.112 C7 AR5 4 AR5 C10 C3 C 0 1 N N N 24.337 2.269 14.591 -4.876 -0.659 0.103 C10 AR5 5 AR5 C9 C4 C 0 1 N N N 22.752 3.766 13.332 -4.388 -2.822 -1.047 C9 AR5 6 AR5 C8 C5 C 0 1 N N N 24.911 3.022 12.252 -3.465 -2.384 1.232 C8 AR5 7 AR5 N3 N1 N 0 1 N N N 25.794 6.598 13.942 -0.909 0.389 -0.503 N3 AR5 8 AR5 C4 C6 C 0 1 N N S 26.023 7.890 13.332 -0.236 1.446 0.257 C4 AR5 9 AR5 C5 C7 C 0 1 N N N 26.562 7.722 11.914 -0.894 2.770 -0.032 C5 AR5 10 AR5 O1 O3 O 0 1 N N N 26.429 8.555 11.052 -1.829 2.825 -0.796 O1 AR5 11 AR5 O O4 O 0 1 N N N 27.188 6.591 11.762 -0.442 3.888 0.557 O AR5 12 AR5 C3 C8 C 0 1 N N N 26.955 8.744 14.208 1.237 1.508 -0.151 C3 AR5 13 AR5 C2 C9 C 0 1 N N N 26.307 9.224 15.482 1.935 0.209 0.257 C2 AR5 14 AR5 C1 C10 C 0 1 N N N 25.394 10.386 15.222 3.409 0.272 -0.151 C1 AR5 15 AR5 N2 N2 N 0 1 N N N 26.140 11.638 15.153 4.077 -0.972 0.239 N2 AR5 16 AR5 C C11 C 0 1 N N N 25.765 12.764 15.771 5.415 -1.146 -0.027 C AR5 17 AR5 N1 N3 N 0 1 N N N 26.667 13.738 15.905 6.088 -0.205 -0.626 N1 AR5 18 AR5 N N4 N 0 1 N N N 24.534 12.873 16.210 6.042 -2.314 0.340 N AR5 19 AR5 H1 H1 H 0 1 N N N 23.818 2.566 15.514 -5.133 -0.207 -0.855 H1 AR5 20 AR5 H2 H2 H 0 1 N N N 23.885 1.347 14.197 -5.769 -1.097 0.549 H2 AR5 21 AR5 H3 H3 H 0 1 N N N 25.400 2.092 14.809 -4.475 0.105 0.769 H3 AR5 22 AR5 H4 H4 H 0 1 N N N 22.288 4.017 14.297 -3.640 -3.599 -1.201 H4 AR5 23 AR5 H5 H5 H 0 1 N N N 22.700 4.637 12.663 -5.281 -3.260 -0.601 H5 AR5 24 AR5 H6 H6 H 0 1 N N N 22.215 2.921 12.876 -4.645 -2.370 -2.006 H6 AR5 25 AR5 H7 H7 H 0 1 N N N 25.957 2.753 12.461 -3.064 -1.620 1.898 H7 AR5 26 AR5 H8 H8 H 0 1 N N N 24.399 2.168 11.784 -4.358 -2.822 1.678 H8 AR5 27 AR5 H9 H9 H 0 1 N N N 24.884 3.885 11.570 -2.716 -3.161 1.079 H9 AR5 28 AR5 H10 H10 H 0 1 N N N 26.323 6.323 14.745 -0.558 0.113 -1.364 H10 AR5 29 AR5 H11 H11 H 0 1 N N N 25.061 8.419 13.261 -0.309 1.229 1.323 H11 AR5 30 AR5 H12 H12 H 0 1 N N N 27.519 6.529 10.874 -0.896 4.713 0.340 H12 AR5 31 AR5 H13 H13 H 0 1 N N N 27.836 8.140 14.471 1.310 1.636 -1.231 H13 AR5 32 AR5 H14 H14 H 0 1 N N N 27.273 9.622 13.626 1.717 2.351 0.348 H14 AR5 33 AR5 H15 H15 H 0 1 N N N 25.724 8.401 15.920 1.863 0.081 1.337 H15 AR5 34 AR5 H16 H16 H 0 1 N N N 27.091 9.535 16.188 1.456 -0.633 -0.242 H16 AR5 35 AR5 H17 H17 H 0 1 N N N 24.657 10.452 16.036 3.481 0.400 -1.231 H17 AR5 36 AR5 H18 H18 H 0 1 N N N 24.873 10.226 14.267 3.888 1.114 0.348 H18 AR5 37 AR5 H19 H19 H 0 1 N N N 26.981 11.656 14.612 3.576 -1.672 0.685 H19 AR5 38 AR5 H20 H20 H 0 1 N N N 26.288 14.538 16.371 7.032 -0.328 -0.814 H20 AR5 39 AR5 H22 H22 H 0 1 N N N 24.239 13.712 16.667 5.540 -3.014 0.786 H22 AR5 40 AR5 H23 H23 H 0 1 N N N 23.891 12.117 16.088 6.985 -2.437 0.152 H23 AR5 41 # 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 AR5 O1 C5 DOUB N N 1 AR5 O C5 SING N N 2 AR5 C5 C4 SING N N 3 AR5 C8 C7 SING N N 4 AR5 O3 C6 DOUB N N 5 AR5 C9 C7 SING N N 6 AR5 C4 N3 SING N N 7 AR5 C4 C3 SING N N 8 AR5 C6 N3 SING N N 9 AR5 C6 O2 SING N N 10 AR5 C7 O2 SING N N 11 AR5 C7 C10 SING N N 12 AR5 C3 C2 SING N N 13 AR5 N2 C1 SING N N 14 AR5 N2 C SING N N 15 AR5 C1 C2 SING N N 16 AR5 C N1 DOUB N N 17 AR5 C N SING N N 18 AR5 C10 H1 SING N N 19 AR5 C10 H2 SING N N 20 AR5 C10 H3 SING N N 21 AR5 C9 H4 SING N N 22 AR5 C9 H5 SING N N 23 AR5 C9 H6 SING N N 24 AR5 C8 H7 SING N N 25 AR5 C8 H8 SING N N 26 AR5 C8 H9 SING N N 27 AR5 N3 H10 SING N N 28 AR5 C4 H11 SING N N 29 AR5 O H12 SING N N 30 AR5 C3 H13 SING N N 31 AR5 C3 H14 SING N N 32 AR5 C2 H15 SING N N 33 AR5 C2 H16 SING N N 34 AR5 C1 H17 SING N N 35 AR5 C1 H18 SING N N 36 AR5 N2 H19 SING N N 37 AR5 N1 H20 SING N N 38 AR5 N H22 SING N N 39 AR5 N H23 SING N N 40 # 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 AR5 SMILES ACDLabs 12.01 "O=C(NC(CCCN\C(=N)N)C(=O)O)OC(C)(C)C" AR5 InChI InChI 1.03 "InChI=1S/C11H22N4O4/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t7-/m0/s1" AR5 InChIKey InChI 1.03 HSQIYOPBCOPMSS-ZETCQYMHSA-N AR5 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@@H](CCCNC(N)=N)C(O)=O" AR5 SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH](CCCNC(N)=N)C(O)=O" AR5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C" AR5 SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)OC(=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 AR5 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(tert-butoxycarbonyl)-L-arginine" AR5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-5-carbamimidamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]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 AR5 "Create component" 2016-03-30 EBI AR5 "Initial release" 2017-04-05 RCSB #