data_0X9 # _chem_comp.id 0X9 _chem_comp.name N~2~-sulfamoyl-L-arginine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-04 _chem_comp.pdbx_modified_date 2013-08-16 _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 253.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0X9 _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 4GM5 _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 0X9 O15 O15 O 0 1 N N N 63.859 -49.755 9.652 -2.945 1.904 -0.779 O15 0X9 1 0X9 C14 C14 C 0 1 N N N 64.311 -49.942 10.805 -2.036 2.016 0.009 C14 0X9 2 0X9 O16 O16 O 0 1 N N N 65.521 -49.766 11.105 -1.875 3.163 0.688 O16 0X9 3 0X9 C13 C13 C 0 1 N N S 63.347 -50.135 11.925 -1.088 0.867 0.235 C13 0X9 4 0X9 N17 N17 N 0 1 N N N 63.749 -51.241 12.751 -1.479 -0.262 -0.613 N17 0X9 5 0X9 S18 S18 S 0 1 N N N 63.882 -52.715 12.092 -2.447 -1.459 -0.004 S18 0X9 6 0X9 O20 O20 O 0 1 N N N 64.740 -53.451 13.004 -1.881 -1.837 1.243 O20 0X9 7 0X9 N19 N19 N 0 1 N N N 62.422 -53.368 11.980 -3.916 -0.774 0.338 N19 0X9 8 0X9 O21 O21 O 0 1 N N N 64.470 -52.483 10.770 -2.670 -2.375 -1.067 O21 0X9 9 0X9 C12 C12 C 0 1 N N N 63.240 -48.831 12.773 0.335 1.303 -0.120 C12 0X9 10 0X9 C11 C11 C 0 1 N N N 62.950 -47.514 12.024 1.314 0.179 0.226 C11 0X9 11 0X9 C30 C30 C 0 1 N N N 63.105 -46.344 12.989 2.737 0.615 -0.130 C30 0X9 12 0X9 N13 N13 N 0 1 N N N 63.050 -44.962 12.474 3.674 -0.461 0.202 N13 0X9 13 0X9 C31 C31 C 0 1 N N N 62.036 -44.099 12.789 5.019 -0.296 -0.031 C31 0X9 14 0X9 N16 N16 N 0 1 N N N 62.128 -42.836 12.340 5.460 0.817 -0.547 N16 0X9 15 0X9 N15 N15 N 0 1 N N N 60.956 -44.479 13.537 5.899 -1.306 0.280 N15 0X9 16 0X9 H1 H1 H 0 1 N N N 66.000 -49.481 10.336 -2.510 3.870 0.513 H1 0X9 17 0X9 H2 H2 H 0 1 N Y N 62.353 -50.341 11.501 -1.125 0.565 1.281 H2 0X9 18 0X9 H3 H3 H 0 1 N N N 64.644 -51.010 13.132 -1.170 -0.308 -1.532 H3 0X9 19 0X9 H4 H4 H 0 1 N N N 62.050 -53.513 12.897 -4.062 0.170 0.168 H4 0X9 20 0X9 H5 H5 H 0 1 N N N 61.820 -52.754 11.470 -4.630 -1.317 0.708 H5 0X9 21 0X9 H6 H6 H 0 1 N N N 62.431 -48.979 13.504 0.393 1.520 -1.187 H6 0X9 22 0X9 H7 H7 H 0 1 N N N 64.195 -48.704 13.304 0.593 2.197 0.447 H7 0X9 23 0X9 H8 H8 H 0 1 N N N 63.660 -47.400 11.191 1.256 -0.038 1.292 H8 0X9 24 0X9 H9 H9 H 0 1 N N N 61.923 -47.533 11.631 1.056 -0.715 -0.342 H9 0X9 25 0X9 H10 H10 H 0 1 N N N 62.304 -46.438 13.737 2.795 0.832 -1.196 H10 0X9 26 0X9 H11 H11 H 0 1 N N N 64.082 -46.463 13.481 2.995 1.510 0.438 H11 0X9 27 0X9 H12 H12 H 0 1 N N N 63.782 -44.644 11.872 3.346 -1.289 0.585 H12 0X9 28 0X9 H13 H13 H 0 1 N N N 61.346 -42.280 12.622 6.410 0.933 -0.711 H13 0X9 29 0X9 H15 H15 H 0 1 N N N 60.887 -45.418 13.875 5.571 -2.134 0.663 H15 0X9 30 0X9 H16 H16 H 0 1 N N N 60.235 -43.818 13.746 6.848 -1.190 0.115 H16 0X9 31 # 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 0X9 O15 C14 DOUB N N 1 0X9 O21 S18 DOUB N N 2 0X9 C14 O16 SING N N 3 0X9 C14 C13 SING N N 4 0X9 C13 N17 SING N N 5 0X9 C13 C12 SING N N 6 0X9 N19 S18 SING N N 7 0X9 C11 C12 SING N N 8 0X9 C11 C30 SING N N 9 0X9 S18 N17 SING N N 10 0X9 S18 O20 DOUB N N 11 0X9 N16 C31 DOUB N N 12 0X9 N13 C31 SING N N 13 0X9 N13 C30 SING N N 14 0X9 C31 N15 SING N N 15 0X9 O16 H1 SING N N 16 0X9 C13 H2 SING N N 17 0X9 N17 H3 SING N N 18 0X9 N19 H4 SING N N 19 0X9 N19 H5 SING N N 20 0X9 C12 H6 SING N N 21 0X9 C12 H7 SING N N 22 0X9 C11 H8 SING N N 23 0X9 C11 H9 SING N N 24 0X9 C30 H10 SING N N 25 0X9 C30 H11 SING N N 26 0X9 N13 H12 SING N N 27 0X9 N16 H13 SING N N 28 0X9 N15 H15 SING N N 29 0X9 N15 H16 SING N N 30 # 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 0X9 SMILES ACDLabs 12.01 "O=S(=O)(NC(C(=O)O)CCCNC(=[N@H])N)N" 0X9 InChI InChI 1.03 "InChI=1S/C6H15N5O4S/c7-6(8)10-3-1-2-4(5(12)13)11-16(9,14)15/h4,11H,1-3H2,(H,12,13)(H4,7,8,10)(H2,9,14,15)/t4-/m0/s1" 0X9 InChIKey InChI 1.03 PBEOTCYEZLQJNW-BYPYZUCNSA-N 0X9 SMILES_CANONICAL CACTVS 3.370 "NC(=N)NCCC[C@H](N[S](N)(=O)=O)C(O)=O" 0X9 SMILES CACTVS 3.370 "NC(=N)NCCC[CH](N[S](N)(=O)=O)C(O)=O" 0X9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NS(=O)(=O)N" 0X9 SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(C(=O)O)NS(=O)(=O)N)CNC(=N)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 0X9 "SYSTEMATIC NAME" ACDLabs 12.01 N~2~-sulfamoyl-L-arginine 0X9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-5-carbamimidamido-2-(sulfamoylamino)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 0X9 "Create component" 2012-09-04 RCSB 0X9 "Modify linking type" 2012-09-04 RCSB 0X9 "Initial release" 2013-08-21 RCSB #