data_B3U # _chem_comp.id B3U _chem_comp.name 2-amino-L-histidine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N4 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-07 _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 170.169 _chem_comp.one_letter_code H _chem_comp.three_letter_code B3U _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 3B3U _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 B3U N N N 0 1 N N N Y Y N 4.906 25.474 31.204 -1.349 1.472 -0.798 N B3U 1 B3U CA CA C 0 1 N N S Y N N 4.909 25.579 29.738 -1.438 0.060 -0.405 CA B3U 2 B3U CB CB C 0 1 N N N N N N 4.485 24.313 29.035 -0.573 -0.180 0.834 CB B3U 3 B3U CG CG C 0 1 Y N N N N N 3.036 24.028 29.185 0.876 0.047 0.486 CG B3U 4 B3U CD2 CD2 C 0 1 Y N N N N N 2.119 24.301 30.139 1.523 1.225 0.483 CD2 B3U 5 B3U NE2 NE2 N 0 1 Y N N N N N 0.948 23.768 29.688 2.797 1.006 0.118 NE2 B3U 6 B3U CE1 CE1 C 0 1 Y N N N N N 1.128 23.198 28.512 2.970 -0.275 -0.108 CE1 B3U 7 B3U ND1 ND1 N 0 1 Y N N N N N 2.396 23.337 28.179 1.791 -0.914 0.117 ND1 B3U 8 B3U NT NT N 0 1 N N N N N N 0.192 22.525 27.679 4.154 -0.875 -0.503 NT B3U 9 B3U C C C 0 1 N N N Y N Y 4.078 26.812 29.345 -2.871 -0.285 -0.091 C B3U 10 B3U OXT OXT O 0 1 N Y N Y N Y 3.696 27.496 30.312 -3.270 -1.567 -0.102 O1 B3U 11 B3U O O O 0 1 N N N Y N Y 3.801 27.103 28.178 -3.660 0.591 0.170 O2 B3U 12 B3U H H H 0 1 N N N Y Y N 5.196 26.345 31.602 -1.861 1.643 -1.651 HN B3U 13 B3U H2 H2 H 0 1 N Y N Y Y N 3.983 25.254 31.520 -1.673 2.075 -0.056 HNA B3U 14 B3U HA HA H 0 1 N N N Y N N 5.944 25.716 29.391 -1.084 -0.568 -1.223 HA B3U 15 B3U HB HB H 0 1 N N N N N N 4.708 24.421 27.963 -0.869 0.510 1.623 HB B3U 16 B3U HBA HBA H 0 1 N N N N N N 5.050 23.472 29.464 -0.707 -1.206 1.178 HBA B3U 17 B3U HD2 HD2 H 0 1 N N N N N N 2.280 24.831 31.066 1.092 2.184 0.731 HD2 B3U 18 B3U HND1 HND1 H 0 0 N N N N N N 2.821 22.999 27.339 1.625 -1.866 0.032 HND1 B3U 19 B3U HNT HNT H 0 1 N N N N N N -0.707 22.527 28.117 4.950 -0.337 -0.636 HNT B3U 20 B3U HNTA HNTA H 0 0 N N N N N N 0.134 22.993 26.797 4.187 -1.834 -0.648 HNTA B3U 21 B3U HXT HXT H 0 1 N Y N Y N Y 3.186 28.233 29.997 -4.199 -1.739 0.106 H10 B3U 22 # 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 B3U N CA SING N N 1 B3U N H SING N N 2 B3U N H2 SING N N 3 B3U CA CB SING N N 4 B3U CA C SING N N 5 B3U CA HA SING N N 6 B3U CB CG SING N N 7 B3U CB HB SING N N 8 B3U CB HBA SING N N 9 B3U CG CD2 DOUB Y N 10 B3U CG ND1 SING Y N 11 B3U CD2 NE2 SING Y N 12 B3U CD2 HD2 SING N N 13 B3U NE2 CE1 DOUB Y N 14 B3U CE1 ND1 SING Y N 15 B3U CE1 NT SING N N 16 B3U ND1 HND1 SING N N 17 B3U NT HNT SING N N 18 B3U NT HNTA SING N N 19 B3U C OXT SING N N 20 B3U C O DOUB N N 21 B3U OXT HXT SING N N 22 # 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 B3U SMILES ACDLabs 12.01 "O=C(O)C(N)Cc1cnc(N)n1" B3U SMILES_CANONICAL CACTVS 3.370 "N[C@@H](Cc1[nH]c(N)nc1)C(O)=O" B3U SMILES CACTVS 3.370 "N[CH](Cc1[nH]c(N)nc1)C(O)=O" B3U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c([nH]c(n1)N)C[C@@H](C(=O)O)N" B3U SMILES "OpenEye OEToolkits" 1.7.0 "c1c([nH]c(n1)N)CC(C(=O)O)N" B3U InChI InChI 1.03 "InChI=1S/C6H10N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h2,4H,1,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1" B3U InChIKey InChI 1.03 UYEGXSNFZXWSDV-BYPYZUCNSA-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 B3U "SYSTEMATIC NAME" ACDLabs 12.01 2-amino-L-histidine B3U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-(2-azanyl-1H-imidazol-5-yl)propanoic 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 B3U "Create component" 2007-11-07 RCSB B3U "Modify descriptor" 2011-06-04 RCSB B3U "Modify backbone" 2023-11-03 PDBE #