data_HR7 # _chem_comp.id HR7 _chem_comp.name "(3S)-3-amino-6-[(diaminomethylidene)amino]hexanoic acid" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ARG _chem_comp.pdbx_synonyms BETA-HOMOARGININE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-18 _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 188.228 _chem_comp.one_letter_code R _chem_comp.three_letter_code HR7 _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 2YJ1 _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 HR7 N N N 0 1 N N N Y Y N 23.357 16.886 -3.291 1.494 1.038 -0.940 N HR7 1 HR7 CB CB C 0 1 N N S Y N N 22.491 17.371 -4.361 1.594 0.060 0.152 CB HR7 2 HR7 CG CG C 0 1 N N N N N N 23.222 18.518 -5.072 0.343 -0.820 0.164 CG HR7 3 HR7 CD CD C 0 1 N N N N N N 23.174 19.842 -4.311 -0.880 0.036 0.499 CD HR7 4 HR7 CE CE C 0 1 N N N N N N 22.162 19.809 -3.161 -2.131 -0.844 0.512 CE HR7 5 HR7 NZ NZ N 0 1 N N N N N N 21.220 20.937 -3.102 -3.302 -0.023 0.833 NZ HR7 6 HR7 CH CH C 0 1 N N N N N N 20.152 21.082 -3.889 -4.260 0.114 -0.040 CH HR7 7 HR7 NH2 NH2 N 0 1 N N N N N N 19.372 22.148 -3.737 -5.295 0.985 0.207 NH2 HR7 8 HR7 NH1 NH1 N 0 1 N N N N N N 19.867 20.185 -4.836 -4.236 -0.611 -1.208 NH1 HR7 9 HR7 C C C 0 1 N N N Y N Y 21.157 15.250 -4.970 4.072 0.033 0.050 C HR7 10 HR7 O O O 0 1 N N N Y N Y 19.966 15.549 -4.847 3.976 1.216 0.275 O HR7 11 HR7 CA CA C 0 1 N N N Y N N 22.215 16.282 -5.386 2.831 -0.816 -0.060 CA HR7 12 HR7 OXT OXT O 0 1 N Y N Y N Y 21.613 14.022 -4.748 5.283 -0.526 -0.101 OXT HR7 13 HR7 H HN1 H 0 1 N N N Y Y N 22.904 16.136 -2.809 2.278 1.673 -0.930 HN1 HR7 14 HR7 H2 HN2 H 0 1 N Y N Y Y N 24.218 16.560 -3.681 1.415 0.576 -1.833 HN2 HR7 15 HR7 HB HB H 0 1 N N N Y N N 21.534 17.695 -3.926 1.679 0.585 1.103 HB HR7 16 HR7 HG2 HG2 H 0 0 N N N N N N 24.277 18.230 -5.189 0.209 -1.276 -0.817 HG2 HR7 17 HR7 HG3 HG3 H 0 0 N N N N N N 22.747 18.670 -6.052 0.456 -1.602 0.915 HG3 HR7 18 HR7 HA HA H 0 0 N N N Y N N 21.860 16.771 -6.305 2.857 -1.597 0.699 HA HR7 19 HR7 HA2 HA2 H 0 0 N N N Y N N 23.157 15.742 -5.561 2.789 -1.271 -1.049 HA2 HR7 20 HR7 HD2 HD2 H 0 0 N N N N N N 24.172 20.044 -3.895 -0.746 0.492 1.480 HD2 HR7 21 HR7 HD3 HD3 H 0 0 N N N N N N 22.884 20.639 -5.011 -0.993 0.818 -0.252 HD3 HR7 22 HR7 HE2 HE2 H 0 0 N N N N N N 21.568 18.890 -3.272 -2.265 -1.299 -0.469 HE2 HR7 23 HR7 HE3 HE3 H 0 0 N N N N N N 22.733 19.808 -2.221 -2.018 -1.625 1.263 HE3 HR7 24 HR7 HH11 HH11 H 0 0 N N N N N N 19.071 20.317 -5.426 -3.589 -1.325 -1.322 HH11 HR7 25 HR7 HH12 HH12 H 0 0 N N N N N N 20.450 19.381 -4.955 -4.865 -0.408 -1.918 HH12 HR7 26 HR7 HH21 HH21 H 0 0 N N N N N N 18.577 22.274 -4.330 -5.312 1.496 1.031 HH21 HR7 27 HR7 HH22 HH22 H 0 0 N N N N N N 19.580 22.823 -3.029 -6.008 1.087 -0.442 HH22 HR7 28 HR7 HXT HXT H 0 1 N Y N Y N Y 20.893 13.457 -4.493 6.049 0.059 -0.022 HXT HR7 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 HR7 N CB SING N N 1 HR7 CB CG SING N N 2 HR7 CB CA SING N N 3 HR7 CG CD SING N N 4 HR7 CD CE SING N N 5 HR7 CE NZ SING N N 6 HR7 NZ CH DOUB N N 7 HR7 CH NH1 SING N N 8 HR7 CH NH2 SING N N 9 HR7 CA C SING N N 10 HR7 C O DOUB N N 11 HR7 C OXT SING N N 12 HR7 N H SING N N 13 HR7 N H2 SING N N 14 HR7 CB HB SING N N 15 HR7 CG HG2 SING N N 16 HR7 CG HG3 SING N N 17 HR7 CA HA SING N N 18 HR7 CA HA2 SING N N 19 HR7 CD HD2 SING N N 20 HR7 CD HD3 SING N N 21 HR7 CE HE2 SING N N 22 HR7 CE HE3 SING N N 23 HR7 NH1 HH11 SING N N 24 HR7 NH1 HH12 SING N N 25 HR7 NH2 HH21 SING N N 26 HR7 NH2 HH22 SING N N 27 HR7 OXT HXT 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 HR7 SMILES ACDLabs 12.01 "O=C(O)CC(N)CCC/N=C(\N)N" HR7 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCN=C(N)N)CC(O)=O" HR7 SMILES CACTVS 3.370 "N[CH](CCCN=C(N)N)CC(O)=O" HR7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C(C[C@@H](CC(=O)O)N)CN=C(N)N" HR7 SMILES "OpenEye OEToolkits" 1.7.2 "C(CC(CC(=O)O)N)CN=C(N)N" HR7 InChI InChI 1.03 "InChI=1S/C7H16N4O2/c8-5(4-6(12)13)2-1-3-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)" HR7 InChIKey InChI 1.03 VNWXCGKMEWXYBP-UHFFFAOYSA-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 HR7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-amino-6-[(diaminomethylidene)amino]hexanoic acid" HR7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3S)-3-azanyl-6-[bis(azanyl)methylideneamino]hexanoic 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 HR7 "Create component" 2011-05-18 EBI HR7 "Other modification" 2011-11-07 EBI HR7 "Other modification" 2019-04-16 PDBE HR7 "Modify synonyms" 2020-06-05 PDBE HR7 "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HR7 _pdbx_chem_comp_synonyms.name BETA-HOMOARGININE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #