data_Z70 # _chem_comp.id Z70 _chem_comp.name "(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C7 H12 N4 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms 2-aminohomohistidine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 184.196 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z70 _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 3MFV _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 Z70 CA CA C 0 1 N N S -23.665 12.468 -39.720 2.289 -0.248 -0.581 C1 Z70 1 Z70 C C C 0 1 N N N -22.261 12.085 -40.230 3.305 0.542 0.202 C2 Z70 2 Z70 C3 C3 C 0 1 Y N N -23.358 16.314 -40.509 -1.524 -0.462 -0.298 C3 Z70 3 Z70 C4 C4 C 0 1 Y N N -23.699 18.464 -40.584 -3.519 0.379 0.095 C4 Z70 4 Z70 C5 C5 C 0 1 Y N N -24.461 16.531 -41.474 -2.123 -1.173 0.673 C5 Z70 5 Z70 C6 C6 C 0 1 N N N -23.986 13.980 -39.730 0.895 -0.002 -0.000 C6 Z70 6 Z70 C7 C7 C 0 1 N N N -22.865 14.888 -40.229 -0.151 -0.704 -0.870 C7 Z70 7 Z70 N N N 0 1 N N N -23.816 12.023 -38.368 2.609 -1.679 -0.496 N1 Z70 8 Z70 N2 N2 N 0 1 Y N N -22.922 17.518 -39.991 -2.406 0.525 -0.674 N2 Z70 9 Z70 N3 N3 N 0 1 Y N N -24.629 17.913 -41.475 -3.336 -0.642 0.898 N3 Z70 10 Z70 N4 N4 N 0 1 N N N -23.582 19.827 -40.335 -4.653 1.172 0.038 N4 Z70 11 Z70 OXT OXT O 0 1 N Y N -21.443 11.469 -39.460 3.471 1.852 -0.042 O1 Z70 12 Z70 O O O 0 1 N N N -21.893 12.366 -41.439 3.971 -0.003 1.050 O2 Z70 13 Z70 H1 H1 H 0 1 N N N -24.357 11.983 -40.424 2.308 0.068 -1.624 H1 Z70 14 Z70 H5 H5 H 0 1 N N N -25.006 15.792 -42.042 -1.701 -2.026 1.184 H5 Z70 15 Z70 H6 H6 H 0 1 N N N -24.852 14.130 -40.392 0.849 -0.399 1.014 H6 Z70 16 Z70 H6A H6A H 0 1 N N N -24.216 14.276 -38.696 0.692 1.069 0.019 H6A Z70 17 Z70 H7 H7 H 0 1 N N N -22.461 14.467 -41.162 0.051 -1.775 -0.889 H7 Z70 18 Z70 H7A H7A H 0 1 N N N -22.081 14.933 -39.459 -0.105 -0.307 -1.884 H7A Z70 19 Z70 H H H 0 1 N N N -24.726 12.270 -38.035 3.498 -1.876 -0.932 HN1 Z70 20 Z70 H2 H2 H 0 1 N Y N -23.706 11.030 -38.330 2.598 -1.996 0.461 HN1A Z70 21 Z70 HN4 HN4 H 0 1 N N N -24.253 20.325 -40.883 -4.699 1.908 -0.592 HN4 Z70 22 Z70 HN4A HN4A H 0 0 N N N -23.747 20.004 -39.365 -5.401 0.992 0.629 HN4A Z70 23 Z70 HXT HXT H 0 1 N Y N -20.633 11.300 -39.927 4.135 2.316 0.486 HO1 Z70 24 Z70 HN2 HN2 H 0 1 N N N -22.192 17.663 -39.323 -2.262 1.198 -1.357 HN2 Z70 25 # # 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 Z70 C CA SING N N 1 Z70 C6 CA SING N N 2 Z70 CA N SING N N 3 Z70 CA H1 SING N N 4 Z70 O C DOUB N N 5 Z70 C OXT SING N N 6 Z70 C5 C3 DOUB Y N 7 Z70 C3 C7 SING N N 8 Z70 C3 N2 SING Y N 9 Z70 N3 C4 DOUB Y N 10 Z70 C4 N4 SING N N 11 Z70 C4 N2 SING Y N 12 Z70 N3 C5 SING Y N 13 Z70 C5 H5 SING N N 14 Z70 C7 C6 SING N N 15 Z70 C6 H6 SING N N 16 Z70 C6 H6A SING N N 17 Z70 C7 H7 SING N N 18 Z70 C7 H7A SING N N 19 Z70 N H SING N N 20 Z70 N H2 SING N N 21 Z70 N4 HN4 SING N N 22 Z70 N4 HN4A SING N N 23 Z70 OXT HXT SING N N 24 Z70 N2 HN2 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 Z70 SMILES ACDLabs 12.01 "O=C(O)C(N)CCc1cnc(N)n1" Z70 SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCc1[nH]c(N)nc1)C(O)=O" Z70 SMILES CACTVS 3.370 "N[CH](CCc1[nH]c(N)nc1)C(O)=O" Z70 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c([nH]c(n1)N)CC[C@@H](C(=O)O)N" Z70 SMILES "OpenEye OEToolkits" 1.7.0 "c1c([nH]c(n1)N)CCC(C(=O)O)N" Z70 InChI InChI 1.03 "InChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1" Z70 InChIKey InChI 1.03 FXIIKDXCDODGRI-YFKPBYRVSA-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 Z70 "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid" Z70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-4-(2-azanyl-1H-imidazol-5-yl)butanoic 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 Z70 "Create component" 2010-04-08 RCSB Z70 "Modify aromatic_flag" 2011-06-04 RCSB Z70 "Modify descriptor" 2011-06-04 RCSB Z70 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z70 _pdbx_chem_comp_synonyms.name 2-aminohomohistidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##