data_RGL # _chem_comp.id RGL _chem_comp.name ARGINAL _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H15 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-05-18 _chem_comp.pdbx_modified_date 2023-11-03 _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 159.209 _chem_comp.one_letter_code R _chem_comp.three_letter_code RGL _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 2XE4 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 RGL N N N 0 1 N N N Y Y N -2.412 22.223 74.977 2.818 -1.327 0.576 N RGL 1 RGL CA CA C 0 1 N N S Y N N -1.465 22.168 76.123 2.651 -0.280 -0.441 CA RGL 2 RGL C C C 0 1 N N N Y N Y -0.080 22.351 75.432 3.840 0.646 -0.408 C RGL 3 RGL O O O 0 1 N N N Y N Y 0.271 21.279 74.517 4.734 0.453 0.381 O RGL 4 RGL CB CB C 0 1 N N N N N N -1.495 20.825 76.890 1.377 0.515 -0.150 CB RGL 5 RGL CG CG C 0 1 N N N N N N -2.984 20.778 77.502 0.159 -0.398 -0.306 CG RGL 6 RGL CD CD C 0 1 N N N N N N -3.069 19.463 78.331 -1.115 0.397 -0.015 CD RGL 7 RGL NE NE N 0 1 N N N N N N -4.450 19.082 78.543 -2.281 -0.477 -0.164 NE RGL 8 RGL CZ CZ C 0 1 N N N N N N -5.200 19.286 79.693 -3.538 0.017 0.047 CZ RGL 9 RGL NH1 NH1 N 0 1 N N N N N N -4.765 20.119 80.680 -3.703 1.294 0.390 NH1 RGL 10 RGL NH2 NH2 N 1 1 N N N N N N -6.357 18.576 79.678 -4.598 -0.777 -0.088 NH2 RGL 11 RGL HX HX H 0 1 N Y N Y N Y 0.562 23.200 75.617 3.892 1.481 -1.090 HX RGL 12 RGL H HN1 H 0 1 N N N Y Y N -3.351 22.235 75.320 2.891 -0.927 1.499 HN1 RGL 13 RGL H2 HN2 H 0 1 N Y N Y Y N -2.241 23.051 74.443 2.066 -1.998 0.530 HN2 RGL 14 RGL HA HA H 0 1 N N N Y N N -1.711 22.924 76.883 2.576 -0.740 -1.427 HA RGL 15 RGL HB1 HB1 H 0 1 N N N N N N -1.306 19.973 76.220 1.414 0.900 0.869 HB1C RGL 16 RGL HB2 HB2 H 0 1 N N N N N N -0.714 20.756 77.661 1.300 1.346 -0.851 HB2C RGL 17 RGL HG1 HG1 H 0 1 N N N N N N -3.167 21.653 78.144 0.122 -0.784 -1.325 HG1C RGL 18 RGL HG2 HG2 H 0 1 N N N N N N -3.744 20.800 76.707 0.237 -1.230 0.394 HG2C RGL 19 RGL HD1 HD1 H 0 1 N N N N N N -2.554 18.659 77.784 -1.078 0.782 1.004 HD1C RGL 20 RGL HD2 HD2 H 0 1 N N N N N N -2.592 19.628 79.308 -1.192 1.228 -0.716 HD2C RGL 21 RGL HE HE H 0 1 N N N N N N -4.911 18.625 77.782 -2.161 -1.407 -0.414 HE RGL 22 RGL HH11 HH11 H 0 0 N N N N N N -5.434 20.138 81.423 -2.931 1.873 0.488 HH11 RGL 23 RGL HH12 HH12 H 0 0 N N N N N N -3.907 20.633 80.664 -4.595 1.645 0.540 HH12 RGL 24 RGL HH21 HH21 H 0 0 N N N N N N -6.418 18.051 78.829 -5.490 -0.427 0.062 HH21 RGL 25 RGL HH22 HH22 H 0 0 N N N N N N -7.043 18.577 80.405 -4.479 -1.707 -0.338 HH22 RGL 26 # 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 RGL N CA SING N N 1 RGL CA C SING N N 2 RGL CA CB SING N N 3 RGL C O DOUB N N 4 RGL C HX SING N N 5 RGL CB CG SING N N 6 RGL CG CD SING N N 7 RGL CD NE SING N N 8 RGL NE CZ SING N N 9 RGL CZ NH1 SING N N 10 RGL CZ NH2 DOUB N N 11 RGL N H SING N N 12 RGL N H2 SING N N 13 RGL CA HA SING N N 14 RGL CB HB1 SING N N 15 RGL CB HB2 SING N N 16 RGL CG HG1 SING N N 17 RGL CG HG2 SING N N 18 RGL CD HD1 SING N N 19 RGL CD HD2 SING N N 20 RGL NE HE SING N N 21 RGL NH1 HH11 SING N N 22 RGL NH1 HH12 SING N N 23 RGL NH2 HH21 SING N N 24 RGL NH2 HH22 SING N N 25 # 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 RGL SMILES ACDLabs 10.04 "O=CC(N)CCCN\C(=[NH2+])N" RGL SMILES_CANONICAL CACTVS 3.352 "N[C@@H](CCCNC(N)=[NH2+])C=O" RGL SMILES CACTVS 3.352 "N[CH](CCCNC(N)=[NH2+])C=O" RGL SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "C(C[C@@H](C=O)N)CNC(=[NH2+])N" RGL SMILES "OpenEye OEToolkits" 1.6.1 "C(CC(C=O)N)CNC(=[NH2+])N" RGL InChI InChI 1.03 "InChI=1S/C6H14N4O/c7-5(4-11)2-1-3-10-6(8)9/h4-5H,1-3,7H2,(H4,8,9,10)/p+1/t5-/m0/s1" RGL InChIKey InChI 1.03 QJYRUYURLPTHLR-YFKPBYRVSA-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 RGL "SYSTEMATIC NAME" ACDLabs 10.04 "amino{[(4S)-4-amino-5-oxopentyl]amino}methaniminium" RGL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[amino-[[(4S)-4-amino-5-oxo-pentyl]amino]methylidene]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 RGL "Create component" 2010-05-18 EBI RGL "Modify descriptor" 2011-06-04 RCSB RGL "Modify one letter code" 2019-05-06 EBI RGL "Modify backbone" 2023-11-03 PDBE #