data_AR7 # _chem_comp.id AR7 _chem_comp.name "amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H17 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2010-09-24 _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 177.225 _chem_comp.one_letter_code R _chem_comp.three_letter_code AR7 _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 1BUI _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.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 AR7 N N N 0 1 N N N Y Y N 61.805 17.638 60.452 2.332 -1.269 0.930 N AR7 1 AR7 CA CA C 0 1 N N S Y N N 61.051 17.050 61.546 2.203 -0.466 -0.293 CA AR7 2 AR7 C CF C 0 1 N N N Y N Y 62.079 16.085 62.124 3.428 0.439 -0.441 C AR7 3 AR7 O O O 0 1 N N N Y N Y 63.529 16.639 62.118 3.585 1.225 0.743 O AR7 4 AR7 CB CB C 0 1 N N N N N N 59.808 16.323 61.022 0.940 0.394 -0.207 CB AR7 5 AR7 CG CG C 0 1 N N N N N N 58.761 17.237 60.430 -0.293 -0.511 -0.185 CG AR7 6 AR7 CD CD C 0 1 N N N N N N 57.946 16.516 59.378 -1.555 0.349 -0.099 CD AR7 7 AR7 NE NE N 0 1 N N N N N N 57.160 17.456 58.577 -2.736 -0.518 -0.078 NE AR7 8 AR7 CZ CZ C 0 1 N N N N N N 56.034 17.142 57.939 -3.987 0.031 -0.004 CZ AR7 9 AR7 NH1 NH1 N 1 1 N N N N N N 55.551 15.906 57.993 -4.131 1.354 0.049 NH1 AR7 10 AR7 NH2 NH2 N 0 1 N N N N N N 55.358 18.074 57.284 -5.060 -0.757 0.015 NH2 AR7 11 AR7 OXT OH O 0 1 N Y N Y N Y 61.701 15.923 63.469 4.593 -0.364 -0.638 OXT AR7 12 AR7 H HN1A H 0 1 N N N Y Y N 61.235 18.307 59.975 2.398 -0.678 1.745 H AR7 13 AR7 H2 HN2 H 0 1 N Y N Y Y N 62.619 18.092 60.815 1.567 -1.921 1.017 H2 AR7 14 AR7 HA HA H 0 1 N N N Y N N 60.659 17.770 62.279 2.134 -1.127 -1.157 HA AR7 15 AR7 HF HF H 0 1 N N N Y N Y 62.089 15.165 61.521 3.291 1.098 -1.299 HF AR7 16 AR7 H1 H1 H 0 1 N Y N Y N Y 64.117 15.992 62.489 3.711 0.703 1.547 H1 AR7 17 AR7 HB1 HB1 H 0 1 N N N N N N 60.130 15.624 60.237 0.969 0.992 0.704 HB1 AR7 18 AR7 HB2 HB2 H 0 1 N N N N N N 59.350 15.784 61.865 0.891 1.054 -1.073 HB2 AR7 19 AR7 HG1 HG1 H 0 1 N N N N N N 58.089 17.578 61.232 -0.321 -1.109 -1.096 HG1 AR7 20 AR7 HG2 HG2 H 0 1 N N N N N N 59.261 18.100 59.966 -0.243 -1.171 0.681 HG2 AR7 21 AR7 HD1 HD1 H 0 1 N N N N N N 58.629 15.967 58.713 -1.527 0.946 0.812 HD1 AR7 22 AR7 HD2 HD2 H 0 1 N N N N N N 57.261 15.815 59.877 -1.605 1.009 -0.965 HD2 AR7 23 AR7 HNE HNE H 0 1 N N N N N N 57.491 18.397 58.504 -2.631 -1.482 -0.117 HNE AR7 24 AR7 HN11 HN11 H 0 0 N N N N N N 54.686 15.687 57.542 -3.349 1.928 0.035 HN11 AR7 25 AR7 HN21 HN21 H 0 0 N N N N N N 54.494 17.844 56.837 -4.955 -1.720 -0.023 HN21 AR7 26 AR7 HN22 HN22 H 0 0 N N N N N N 55.712 19.008 57.237 -5.947 -0.367 0.068 HN22 AR7 27 AR7 HXT HO H 0 1 N Y N Y N Y 62.304 15.327 63.898 5.409 0.145 -0.739 HXT AR7 28 AR7 HN12 HN12 H 0 0 N N N N N N 56.053 15.194 58.485 -5.017 1.744 0.102 HN12 AR7 29 # 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 AR7 N CA SING N N 1 AR7 N H SING N N 2 AR7 N H2 SING N N 3 AR7 CA C SING N N 4 AR7 CA CB SING N N 5 AR7 CA HA SING N N 6 AR7 C O SING N N 7 AR7 C OXT SING N N 8 AR7 C HF SING N N 9 AR7 O H1 SING N N 10 AR7 CB CG SING N N 11 AR7 CB HB1 SING N N 12 AR7 CB HB2 SING N N 13 AR7 CG CD SING N N 14 AR7 CG HG1 SING N N 15 AR7 CG HG2 SING N N 16 AR7 CD NE SING N N 17 AR7 CD HD1 SING N N 18 AR7 CD HD2 SING N N 19 AR7 NE CZ SING N N 20 AR7 NE HNE SING N N 21 AR7 CZ NH1 DOUB N N 22 AR7 CZ NH2 SING N N 23 AR7 NH1 HN11 SING N N 24 AR7 NH2 HN21 SING N N 25 AR7 NH2 HN22 SING N N 26 AR7 OXT HXT SING N N 27 AR7 NH1 HN12 SING N N 28 # 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 AR7 SMILES ACDLabs 12.01 "OC(O)C(N)CCCN\C(=[NH2+])N" AR7 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCNC(N)=[NH2+])C(O)O" AR7 SMILES CACTVS 3.370 "N[CH](CCCNC(N)=[NH2+])C(O)O" AR7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(C[C@@H](C(O)O)N)CNC(=[NH2+])N" AR7 SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(C(O)O)N)CNC(=[NH2+])N" AR7 InChI InChI 1.03 "InChI=1S/C6H16N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4-5,11-12H,1-3,7H2,(H4,8,9,10)/p+1/t4-/m0/s1" AR7 InChIKey InChI 1.03 GJQTZIGWTNAHJO-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 AR7 "SYSTEMATIC NAME" ACDLabs 12.01 "amino{[(4S)-4-amino-5,5-dihydroxypentyl]amino}methaniminium" AR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[azanyl-[[(4S)-4-azanyl-5,5-dihydroxy-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 AR7 "Other modification" 2010-09-24 RCSB AR7 "Other modification" 2011-01-12 RCSB AR7 "Modify descriptor" 2011-06-04 RCSB AR7 "Modify backbone" 2023-11-03 PDBE #