data_GND # _chem_comp.id GND _chem_comp.name "2-AMINO-5-GUANIDINO-PENTANOIC ACID" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2003-01-17 _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 175.209 _chem_comp.one_letter_code X _chem_comp.three_letter_code GND _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 GND CA CA C 0 1 N N S 56.100 0.107 -2.538 1.495 1.476 2.040 CA GND 1 GND CB CB C 0 1 N N N 56.860 1.174 -3.327 2.375 0.247 2.292 CB GND 2 GND CG CG C 0 1 N N N 58.341 1.091 -2.993 1.615 -0.927 2.923 CG GND 3 GND CD CD C 0 1 N N N 59.120 1.865 -4.039 2.517 -2.129 3.197 CD GND 4 GND NE NE N 0 1 N N N 60.419 2.204 -3.408 1.763 -3.210 3.785 NE GND 5 GND CZ CZ C 0 1 N N N 60.587 3.363 -2.847 2.243 -4.445 4.168 CZ GND 6 GND NH1 NH1 N 0 1 N N N 61.767 3.711 -2.417 1.454 -5.347 4.690 NH1 GND 7 GND NH2 NH2 N 0 1 N N N 59.574 4.161 -2.681 3.581 -4.681 3.974 NH2 GND 8 GND C C C 0 1 N N N 54.619 0.477 -2.418 0.371 1.146 1.081 C GND 9 GND OXT OXT O 0 1 N Y N 54.227 1.470 -3.008 0.835 0.810 -0.151 OXT GND 10 GND O O O 0 1 N N N 53.904 -0.240 -1.739 -0.820 1.171 1.360 O GND 11 GND N N N 1 1 N N N 56.255 -1.144 -3.334 0.923 1.950 3.335 N GND 12 GND HA HA H 0 1 N N N 56.542 -0.011 -1.561 2.067 2.322 1.645 HA GND 13 GND HB1 1HB H 0 1 N N N 56.492 2.153 -3.064 2.805 -0.087 1.339 HB1 GND 14 GND HB2 2HB H 0 1 N N N 56.725 1.008 -4.385 3.226 0.527 2.926 HB2 GND 15 GND HG1 1HG H 0 1 N N N 58.656 0.061 -3.006 1.139 -0.611 3.859 HG1 GND 16 GND HG2 2HG H 0 1 N N N 58.516 1.520 -2.022 0.815 -1.242 2.242 HG2 GND 17 GND HD1 1HD H 0 1 N N N 58.592 2.764 -4.302 2.954 -2.477 2.256 HD1 GND 18 GND HD2 2HD H 0 1 N N N 59.277 1.249 -4.903 3.343 -1.852 3.860 HD2 GND 19 GND HE HE H 0 1 N N N 61.164 1.578 -3.462 0.772 -3.031 3.926 HE GND 20 GND HH11 1HH1 H 0 0 N N N 62.540 3.089 -2.525 0.506 -4.960 4.742 HH11 GND 21 GND HH21 1HH2 H 0 0 N N N 58.660 3.888 -2.971 4.201 -3.988 3.571 HH21 GND 22 GND HH22 2HH2 H 0 0 N N N 59.713 5.057 -2.259 3.998 -5.569 4.234 HH22 GND 23 GND HXT HXT H 0 1 N Y N 53.308 1.699 -2.933 0.143 0.587 -0.810 HXT GND 24 GND HN1 1HN H 0 1 N N N 57.186 -1.566 -3.141 1.600 1.830 4.091 HN1 GND 25 GND HN2 2HN H 0 1 N N N 56.178 -0.921 -4.348 0.080 1.421 3.568 HN2 GND 26 GND HN3 3HN H 0 1 N N N 55.510 -1.818 -3.070 0.677 2.941 3.276 HN3 GND 27 # 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 GND CA CB SING N N 1 GND CA C SING N N 2 GND CA N SING N N 3 GND CA HA SING N N 4 GND CB CG SING N N 5 GND CB HB1 SING N N 6 GND CB HB2 SING N N 7 GND CG CD SING N N 8 GND CG HG1 SING N N 9 GND CG HG2 SING N N 10 GND CD NE SING N N 11 GND CD HD1 SING N N 12 GND CD HD2 SING N N 13 GND NE CZ SING N N 14 GND NE HE SING N N 15 GND CZ NH1 DOUB N N 16 GND CZ NH2 SING N N 17 GND NH1 HH11 SING N N 18 GND NH2 HH21 SING N N 19 GND NH2 HH22 SING N N 20 GND C OXT SING N N 21 GND C O DOUB N N 22 GND OXT HXT SING N N 23 GND N HN1 SING N N 24 GND N HN2 SING N N 25 GND N HN3 SING N N 26 # 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 GND SMILES ACDLabs 10.04 "O=C(O)C(CCCNC(=[N@H])N)[NH3+]" GND SMILES_CANONICAL CACTVS 3.341 "NC(=N)NCCC[C@H]([NH3+])C(O)=O" GND SMILES CACTVS 3.341 "NC(=N)NCCC[CH]([NH3+])C(O)=O" GND SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/N)\NCCC[C@@H](C(=O)O)[NH3+]" GND SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)NCCCC(C(=O)O)[NH3+]" GND InChI InChI 1.03 "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1" GND InChIKey InChI 1.03 ODKSFYDXXFIFQN-BYPYZUCNSA-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 GND "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-4-carbamimidamido-1-carboxybutan-1-aminium" GND "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-5-carbamimidamido-1-hydroxy-1-oxo-pentan-2-yl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GND "Create component" 2003-01-17 RCSB GND "Modify descriptor" 2011-06-04 RCSB #