data_J9Y # _chem_comp.id J9Y _chem_comp.name "(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H16 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 2018-08-27 _chem_comp.pdbx_modified_date 2019-02-01 _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 204.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J9Y _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 6M9R _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 J9Y N N1 N 0 1 N N N -9.827 22.544 54.568 2.207 1.449 0.885 N J9Y 1 J9Y CA C1 C 0 1 N N S -8.545 23.160 55.007 2.497 0.040 0.585 CA J9Y 2 J9Y CB C2 C 0 1 N N N -8.520 23.436 56.517 1.471 -0.489 -0.419 CB J9Y 3 J9Y C C3 C 0 1 N N N -7.368 22.311 54.584 3.880 -0.075 -0.002 C J9Y 4 J9Y O O1 O 0 1 N N N -7.580 21.214 54.007 4.490 0.930 -0.326 O J9Y 5 J9Y CG C4 C 0 1 N N N -8.247 22.218 57.405 0.082 -0.489 0.222 CG J9Y 6 J9Y CD C5 C 0 1 N N N -8.226 22.599 58.879 -0.944 -1.018 -0.782 CD J9Y 7 J9Y NE N2 N 1 1 N N N -7.649 21.463 59.632 -2.274 -1.018 -0.168 NE J9Y 8 J9Y CZ C6 C 0 1 N N N -8.405 20.477 60.108 -2.918 0.102 -0.011 CZ J9Y 9 J9Y NH1 N3 N 0 1 N N N -9.734 20.484 59.927 -2.404 1.272 -0.532 NH1 J9Y 10 J9Y NH2 N4 N 0 1 N N N -7.821 19.456 60.740 -4.114 0.119 0.677 NH2 J9Y 11 J9Y OXT O2 O -1 1 N N N -6.234 22.759 54.835 4.389 -1.172 -0.153 OXT J9Y 12 J9Y C1 C7 C 0 1 N N N -10.629 19.539 60.608 -3.129 2.532 -0.356 C1 J9Y 13 J9Y O1 O3 O 0 1 N N N -6.199 21.404 59.732 -2.858 -2.236 0.256 O1 J9Y 14 J9Y H1 H1 H 0 1 N N N -10.591 23.121 54.858 2.832 1.803 1.594 H1 J9Y 15 J9Y H2 H2 H 0 1 N N N -9.832 22.460 53.572 2.252 2.013 0.050 H2 J9Y 16 J9Y H4 H4 H 0 1 N N N -8.450 24.131 54.499 2.442 -0.545 1.503 H4 J9Y 17 J9Y H5 H5 H 0 1 N N N -7.735 24.181 56.713 1.464 0.151 -1.302 H5 J9Y 18 J9Y H6 H6 H 0 1 N N N -9.498 23.851 56.802 1.737 -1.505 -0.709 H6 J9Y 19 J9Y H7 H7 H 0 1 N N N -9.037 21.470 57.240 0.090 -1.128 1.105 H7 J9Y 20 J9Y H8 H8 H 0 1 N N N -7.272 21.788 57.133 -0.184 0.528 0.513 H8 J9Y 21 J9Y H9 H9 H 0 1 N N N -7.608 23.497 59.025 -0.951 -0.378 -1.664 H9 J9Y 22 J9Y H10 H10 H 0 1 N N N -9.250 22.798 59.229 -0.678 -2.034 -1.072 H10 J9Y 23 J9Y H11 H11 H 0 1 N N N -10.131 21.159 59.304 -1.563 1.260 -1.015 H11 J9Y 24 J9Y H12 H12 H 0 1 N N N -8.375 18.695 61.079 -4.436 -0.687 1.110 H12 J9Y 25 J9Y H13 H13 H 0 1 N N N -6.830 19.452 60.874 -4.633 0.937 0.726 H13 J9Y 26 J9Y H15 H15 H 0 1 N N N -11.668 19.735 60.306 -4.116 2.451 -0.812 H15 J9Y 27 J9Y H16 H16 H 0 1 N N N -10.354 18.510 60.332 -3.238 2.743 0.708 H16 J9Y 28 J9Y H17 H17 H 0 1 N N N -10.534 19.664 61.697 -2.574 3.341 -0.831 H17 J9Y 29 J9Y H18 H18 H 0 1 N N N -5.947 20.638 60.234 -3.701 -2.128 0.717 H18 J9Y 30 # 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 J9Y O C DOUB N N 1 J9Y N CA SING N N 2 J9Y C OXT SING N N 3 J9Y C CA SING N N 4 J9Y CA CB SING N N 5 J9Y CB CG SING N N 6 J9Y CG CD SING N N 7 J9Y CD NE SING N N 8 J9Y NE O1 SING N N 9 J9Y NE CZ DOUB N E 10 J9Y NH1 CZ SING N N 11 J9Y NH1 C1 SING N N 12 J9Y CZ NH2 SING N N 13 J9Y N H1 SING N N 14 J9Y N H2 SING N N 15 J9Y CA H4 SING N N 16 J9Y CB H5 SING N N 17 J9Y CB H6 SING N N 18 J9Y CG H7 SING N N 19 J9Y CG H8 SING N N 20 J9Y CD H9 SING N N 21 J9Y CD H10 SING N N 22 J9Y NH1 H11 SING N N 23 J9Y NH2 H12 SING N N 24 J9Y NH2 H13 SING N N 25 J9Y C1 H15 SING N N 26 J9Y C1 H16 SING N N 27 J9Y C1 H17 SING N N 28 J9Y O1 H18 SING N N 29 # 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 J9Y SMILES ACDLabs 12.01 "NC(CCC/[N+](O)=C(/N)NC)C([O-])=O" J9Y InChI InChI 1.03 "InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1" J9Y InChIKey InChI 1.03 AZWNHVHYFWVYQE-YFKPBYRVSA-N J9Y SMILES_CANONICAL CACTVS 3.385 "CN\C(N)=[N+](O)/CCC[C@H](N)C([O-])=O" J9Y SMILES CACTVS 3.385 "CNC(N)=[N+](O)CCC[CH](N)C([O-])=O" J9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN/C(=[N+](\CCC[C@@H](C(=O)[O-])N)/O)/N" J9Y SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=[N+](CCCC(C(=O)[O-])N)O)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 J9Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate" J9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-azanyl-5-[(~{E})-[azanyl(methylamino)methylidene]-oxidanyl-azaniumyl]pentanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J9Y "Create component" 2018-08-27 RCSB J9Y "Initial release" 2019-02-06 RCSB #