data_R40 # _chem_comp.id R40 _chem_comp.name "N~2~-[(benzyloxy)carbonyl]-L-arginine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-28 _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 308.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R40 _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 5IYY _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 R40 N N1 N 0 1 N N N 27.571 -14.996 24.349 -6.370 -1.969 0.952 N R40 1 R40 C C1 C 0 1 N N N 28.788 -14.712 24.793 -5.539 -2.503 0.101 C R40 2 R40 O O1 O 0 1 N N N 30.157 -8.907 29.182 0.023 3.600 0.905 O R40 3 R40 O3 O2 O 0 1 N N N 26.573 -9.096 28.761 1.158 1.651 -1.537 O3 R40 4 R40 C6 C2 C 0 1 N N N 27.201 -8.474 27.938 1.049 1.005 -0.514 C6 R40 5 R40 O2 O3 O 0 1 N N N 27.015 -7.185 27.709 2.062 0.218 -0.104 O2 R40 6 R40 C7 C3 C 0 1 N N N 26.633 -6.480 28.918 3.253 0.191 -0.933 C7 R40 7 R40 C8 C4 C 0 1 Y N N 26.867 -5.011 28.787 4.271 -0.737 -0.320 C8 R40 8 R40 C13 C5 C 0 1 Y N N 28.142 -4.498 28.871 4.281 -2.076 -0.665 C13 R40 9 R40 C12 C6 C 0 1 Y N N 28.356 -3.140 28.786 5.214 -2.927 -0.103 C12 R40 10 R40 C11 C7 C 0 1 Y N N 27.298 -2.291 28.617 6.136 -2.439 0.804 C11 R40 11 R40 C10 C8 C 0 1 Y N N 26.041 -2.784 28.519 6.126 -1.101 1.149 C10 R40 12 R40 C9 C9 C 0 1 Y N N 25.811 -4.129 28.610 5.197 -0.248 0.582 C9 R40 13 R40 N3 N2 N 0 1 N N N 28.231 -8.972 27.213 -0.086 1.076 0.210 N3 R40 14 R40 C4 C10 C 0 1 N N S 28.863 -10.191 27.652 -1.187 1.932 -0.236 C4 R40 15 R40 C5 C11 C 0 1 N N N 29.512 -10.034 29.021 -0.959 3.339 0.252 C5 R40 16 R40 O1 O4 O 0 1 N N N 29.421 -10.886 29.846 -1.847 4.303 -0.040 O1 R40 17 R40 C3 C12 C 0 1 N N N 29.838 -10.720 26.604 -2.506 1.403 0.331 C3 R40 18 R40 C2 C13 C 0 1 N N N 29.158 -11.060 25.289 -2.800 0.023 -0.263 C2 R40 19 R40 C1 C14 C 0 1 N N N 28.306 -12.333 25.360 -4.119 -0.505 0.304 C1 R40 20 R40 N2 N3 N 0 1 N N N 29.126 -13.544 25.376 -4.400 -1.826 -0.264 N2 R40 21 R40 N1 N4 N 0 1 N N N 29.742 -15.623 24.635 -5.803 -3.743 -0.432 N1 R40 22 R40 H1 H1 H 0 1 N N N 26.932 -14.241 24.498 -6.184 -1.095 1.328 H1 R40 23 R40 H3 H3 H 0 1 N N N 25.565 -6.657 29.113 2.993 -0.162 -1.931 H3 R40 24 R40 H4 H4 H 0 1 N N N 27.228 -6.864 29.760 3.672 1.195 -1.001 H4 R40 25 R40 H5 H5 H 0 1 N N N 28.981 -5.165 29.005 3.560 -2.456 -1.373 H5 R40 26 R40 H6 H6 H 0 1 N N N 29.359 -2.746 28.853 5.222 -3.973 -0.372 H6 R40 27 R40 H7 H7 H 0 1 N N N 27.465 -1.225 28.562 6.865 -3.105 1.243 H7 R40 28 R40 H8 H8 H 0 1 N N N 25.212 -2.109 28.368 6.849 -0.719 1.854 H8 R40 29 R40 H9 H9 H 0 1 N N N 24.801 -4.507 28.544 5.189 0.798 0.851 H9 R40 30 R40 H10 H10 H 0 1 N N N 28.547 -8.503 26.388 -0.173 0.559 1.027 H10 R40 31 R40 H11 H11 H 0 1 N N N 28.077 -10.952 27.762 -1.232 1.928 -1.326 H11 R40 32 R40 H12 H12 H 0 1 N N N 29.886 -10.619 30.630 -1.658 5.190 0.295 H12 R40 33 R40 H13 H13 H 0 1 N N N 30.318 -11.628 26.997 -2.430 1.323 1.415 H13 R40 34 R40 H14 H14 H 0 1 N N N 30.603 -9.953 26.416 -3.313 2.089 0.073 H14 R40 35 R40 H15 H15 H 0 1 N N N 29.933 -11.200 24.521 -2.876 0.103 -1.347 H15 R40 36 R40 H16 H16 H 0 1 N N N 28.508 -10.220 25.004 -1.992 -0.662 -0.005 H16 R40 37 R40 H17 H17 H 0 1 N N N 27.700 -12.303 26.277 -4.042 -0.585 1.389 H17 R40 38 R40 H18 H18 H 0 1 N N N 27.643 -12.365 24.483 -4.926 0.180 0.047 H18 R40 39 R40 H19 H19 H 0 1 N N N 30.003 -13.503 25.855 -3.782 -2.223 -0.897 H19 R40 40 R40 H20 H20 H 0 1 N N N 30.673 -15.431 24.944 -6.607 -4.220 -0.175 H20 R40 41 R40 H21 H21 H 0 1 N N N 29.529 -16.501 24.207 -5.185 -4.140 -1.066 H21 R40 42 # 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 R40 N C DOUB N N 1 R40 N1 C SING N N 2 R40 C N2 SING N N 3 R40 C2 C1 SING N N 4 R40 C2 C3 SING N N 5 R40 C1 N2 SING N N 6 R40 C3 C4 SING N N 7 R40 N3 C4 SING N N 8 R40 N3 C6 SING N N 9 R40 C4 C5 SING N N 10 R40 O2 C6 SING N N 11 R40 O2 C7 SING N N 12 R40 C6 O3 DOUB N N 13 R40 C10 C9 DOUB Y N 14 R40 C10 C11 SING Y N 15 R40 C9 C8 SING Y N 16 R40 C11 C12 DOUB Y N 17 R40 C12 C13 SING Y N 18 R40 C8 C13 DOUB Y N 19 R40 C8 C7 SING N N 20 R40 C5 O DOUB N N 21 R40 C5 O1 SING N N 22 R40 N H1 SING N N 23 R40 C7 H3 SING N N 24 R40 C7 H4 SING N N 25 R40 C13 H5 SING N N 26 R40 C12 H6 SING N N 27 R40 C11 H7 SING N N 28 R40 C10 H8 SING N N 29 R40 C9 H9 SING N N 30 R40 N3 H10 SING N N 31 R40 C4 H11 SING N N 32 R40 O1 H12 SING N N 33 R40 C3 H13 SING N N 34 R40 C3 H14 SING N N 35 R40 C2 H15 SING N N 36 R40 C2 H16 SING N N 37 R40 C1 H17 SING N N 38 R40 C1 H18 SING N N 39 R40 N2 H19 SING N N 40 R40 N1 H20 SING N N 41 R40 N1 H21 SING N N 42 # 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 R40 SMILES ACDLabs 12.01 "N=C(/NCCCC(NC(=O)OCc1ccccc1)C(=O)O)N" R40 InChI InChI 1.03 "InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1" R40 InChIKey InChI 1.03 SJSSFUMSAFMFNM-NSHDSACASA-N R40 SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(O)=O" R40 SMILES CACTVS 3.385 "NC(=N)NCCC[CH](NC(=O)OCc1ccccc1)C(O)=O" R40 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1" R40 SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)COC(=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 R40 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(benzyloxy)carbonyl]-L-arginine" R40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-5-carbamimidamido-2-(phenylmethoxycarbonylamino)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 R40 "Create component" 2016-03-28 EBI R40 "Initial release" 2017-04-05 RCSB #