data_NNH # _chem_comp.id NNH _chem_comp.name NOR-N-OMEGA-HYDROXY-L-ARGININE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H12 N4 O3" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-12-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 176.174 _chem_comp.one_letter_code R _chem_comp.three_letter_code NNH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HQH _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 NNH N N N 0 1 N N N 4.334 49.228 -1.219 1.748 -0.270 2.147 N NNH 1 NNH CA CA C 0 1 N N S 4.085 49.208 -2.652 0.429 0.376 2.175 CA NNH 2 NNH C C C 0 1 N N N 2.788 49.923 -3.028 -0.282 0.009 3.452 C NNH 3 NNH O O O 0 1 N N N 2.007 50.452 -2.263 -0.065 -1.055 3.979 O NNH 4 NNH CB CB C 0 1 N N N 4.089 47.727 -3.116 -0.395 -0.095 0.977 CB NNH 5 NNH CG CG C 0 1 N N N 3.083 46.722 -2.478 0.327 0.277 -0.318 CG NNH 6 NNH ND ND N 0 1 N N N 2.777 45.659 -3.474 -0.463 -0.174 -1.466 ND NNH 7 NNH CE CE C 0 1 N N N 1.995 44.533 -3.345 -0.010 0.050 -2.744 CE NNH 8 NNH NH1 NH1 N 0 1 N N N 1.336 44.252 -2.100 -0.752 -0.373 -3.821 NH1 NNH 9 NNH NH2 NH2 N 0 1 N N N 1.798 43.648 -4.337 1.122 0.666 -2.935 NH2 NNH 10 NNH OH1 OH1 O 0 1 N N N 0.589 43.201 -1.963 -0.285 -0.141 -5.138 OH1 NNH 11 NNH OXT OXT O 0 1 N Y N 2.602 49.916 -4.356 -1.156 0.866 4.002 OXT NNH 12 NNH H H H 0 1 N N N 5.199 48.750 -0.968 1.584 -1.264 2.193 H NNH 13 NNH H2 HN2 H 0 1 N Y N 3.541 48.846 -0.702 2.143 -0.083 1.237 H2 NNH 14 NNH HA HA H 0 1 N N N 4.890 49.772 -3.177 0.554 1.458 2.127 HA NNH 15 NNH HB2 1HB H 0 1 N N N 3.965 47.700 -4.223 -0.520 -1.176 1.025 HB2 NNH 16 NNH HB3 2HB H 0 1 N N N 5.120 47.320 -3.000 -1.374 0.384 0.998 HB3 NNH 17 NNH HG2 1HG H 0 1 N N N 3.449 46.307 -1.509 0.452 1.359 -0.367 HG2 NNH 18 NNH HG3 2HG H 0 1 N N N 2.164 47.223 -2.092 1.305 -0.202 -0.339 HG3 NNH 19 NNH HD HD H 0 1 N N N 3.685 45.318 -3.789 -1.306 -0.632 -1.324 HD NNH 20 NNH HH1 HH1 H 0 1 N N N 0.783 45.069 -1.842 -1.595 -0.831 -3.679 HH1 NNH 21 NNH HH2 HH2 H 0 1 N N N 1.141 43.441 -3.584 1.441 0.825 -3.837 HH2 NNH 22 NNH HO1 HO1 H 0 1 N N N 0.153 43.015 -1.139 -0.946 -0.512 -5.738 HO1 NNH 23 NNH HXT HXT H 0 1 N Y N 1.795 50.360 -4.589 -1.613 0.630 4.821 HXT NNH 24 # 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 NNH N CA SING N N 1 NNH N H SING N N 2 NNH N H2 SING N N 3 NNH CA C SING N N 4 NNH CA CB SING N N 5 NNH CA HA SING N N 6 NNH C O DOUB N N 7 NNH C OXT SING N N 8 NNH CB CG SING N N 9 NNH CB HB2 SING N N 10 NNH CB HB3 SING N N 11 NNH CG ND SING N N 12 NNH CG HG2 SING N N 13 NNH CG HG3 SING N N 14 NNH ND CE SING N N 15 NNH ND HD SING N N 16 NNH CE NH1 SING N N 17 NNH CE NH2 DOUB N N 18 NNH NH1 OH1 SING N N 19 NNH NH1 HH1 SING N N 20 NNH NH2 HH2 SING N N 21 NNH OH1 HO1 SING N N 22 NNH OXT HXT SING N N 23 # 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 NNH SMILES ACDLabs 10.04 "O=C(O)C(N)CCNC(=[N@H])NO" NNH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCNC(=N)NO)C(O)=O" NNH SMILES CACTVS 3.341 "N[CH](CCNC(=N)NO)C(O)=O" NNH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/NCC[C@@H](C(=O)O)N)\NO" NNH SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(NCCC(C(=O)O)N)NO" NNH InChI InChI 1.03 "InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1" NNH InChIKey InChI 1.03 KOBHCUDVWOTEKO-VKHMYHEASA-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 NNH "SYSTEMATIC NAME" ACDLabs 10.04 ;(2S)-2-amino-4-(N'-hydroxycarbamimidamido)butanoic acid ; NNH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-[(N-hydroxycarbamimidoyl)amino]butanoic 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 NNH "Create component" 2000-12-19 RCSB NNH "Modify descriptor" 2011-06-04 RCSB #