data_HIQ # _chem_comp.id HIQ _chem_comp.name "1-[1,2-DIHYDROXY-1-(HYDROXYMETHYL)ETHYL]-L-HISTIDINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C9 H15 N3 O5" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-27 _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 245.232 _chem_comp.one_letter_code H _chem_comp.three_letter_code HIQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 HIQ N N N 0 1 N N N Y Y N 17.391 -32.927 14.837 2.613 -0.556 6.043 N HIQ 1 HIQ CA CA C 0 1 N N S Y N N 17.084 -31.705 15.581 2.268 -0.649 4.625 CA HIQ 2 HIQ C C C 0 1 N N N Y N Y 16.599 -30.641 14.640 3.247 -1.637 4.013 C HIQ 3 HIQ O O O 0 1 N N N Y N Y 16.725 -29.456 14.923 4.404 -1.801 4.375 O HIQ 4 HIQ OXT OXT O 0 1 N Y N Y N Y ? ? ? 2.688 -2.344 2.995 OXT HIQ 5 HIQ CB CB C 0 1 N N N N N N 18.361 -31.228 16.265 2.328 0.737 3.956 CB HIQ 6 HIQ CG CG C 0 1 Y N N N N N 18.958 -32.284 17.183 2.004 0.691 2.514 CG HIQ 7 HIQ ND1 ND1 N 0 1 Y N N N N N 19.910 -33.165 16.838 0.806 0.187 2.020 ND1 HIQ 8 HIQ CD2 CD2 C 0 1 Y N N N N N 18.644 -32.517 18.520 2.730 1.101 1.450 CD2 HIQ 9 HIQ CE1 CE1 C 0 1 Y N N N N N 20.198 -33.963 17.900 0.812 0.297 0.669 CE1 HIQ 10 HIQ NE2 NE2 N 0 1 Y N N N N N 19.412 -33.533 18.892 2.000 0.849 0.290 NE2 HIQ 11 HIQ O1 O1 O 0 1 N N N N N N 21.706 -33.312 20.675 0.417 2.637 -1.352 O1 HIQ 12 HIQ O2 O2 O 0 1 N N N N N N 18.184 -34.071 20.983 3.800 1.270 -1.151 O2 HIQ 13 HIQ O3 O3 O 0 1 N N N N N N 19.904 -36.082 21.632 2.388 -1.129 -1.697 O3 HIQ 14 HIQ C1 C1 C 0 1 N N N N N N 20.363 -33.257 21.149 1.837 2.600 -1.372 C1 HIQ 15 HIQ C2 C2 C 0 1 N N N N N N 19.433 -34.110 20.287 2.378 1.204 -1.052 C2 HIQ 16 HIQ C3 C3 C 0 1 N N N N N N 19.860 -35.570 20.300 1.860 0.151 -2.035 C3 HIQ 17 HIQ H HN1 H 0 1 N N N Y Y N 17.105 -33.723 15.371 1.973 -0.093 6.651 HN1 HIQ 18 HIQ H2 HN2 H 0 1 N Y N Y Y N 18.375 -32.976 14.667 3.548 -0.771 6.312 HN2 HIQ 19 HIQ HA HA H 0 1 N N N Y N N 16.300 -31.907 16.325 1.255 -1.055 4.518 HA HIQ 20 HIQ HXT HXT H 0 1 N Y N Y N Y -0.307 0.673 -0.596 3.285 -2.998 2.572 HXT HIQ 21 HIQ HB1 HB1 H 0 1 N N N N N N 18.106 -30.353 16.880 3.324 1.186 4.097 HB1 HIQ 22 HIQ HB2 HB2 H 0 1 N N N N N N 19.101 -30.982 15.489 1.614 1.415 4.452 HB2 HIQ 23 HIQ HD2 HD2 H 0 1 N N N N N N 17.927 -31.983 19.126 3.706 1.556 1.404 HD2 HIQ 24 HIQ HE1 HE1 H 0 1 N N N N N N 20.911 -34.773 17.935 0.000 -0.000 0.000 HE1 HIQ 25 HIQ H1 H1 H 0 1 N N N N N N 21.707 -33.324 19.725 0.126 2.744 -2.272 H1 HIQ 26 HIQ H4 H2 H 0 1 N N N N N N 18.343 -34.062 21.920 4.145 0.421 -0.826 H2 HIQ 27 HIQ H3 H3 H 0 1 N N N N N N 20.809 -36.196 21.898 2.788 -1.485 -2.506 H3 HIQ 28 HIQ H1C1 H1C1 H 0 0 N N N N N N 20.020 -32.213 21.102 2.215 3.345 -0.661 H1C1 HIQ 29 HIQ H1C2 H1C2 H 0 0 N N N N N N 20.335 -33.634 22.182 2.169 2.922 -2.365 H1C2 HIQ 30 HIQ H3C1 H3C1 H 0 0 N N N N N N 19.126 -36.154 19.725 0.767 0.081 -2.020 H3C1 HIQ 31 HIQ H3C2 H3C2 H 0 0 N N N N N N 20.862 -35.653 19.853 2.190 0.381 -3.054 H3C2 HIQ 32 # 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 HIQ N CA SING N N 1 HIQ N H SING N N 2 HIQ N H2 SING N N 3 HIQ CA C SING N N 4 HIQ CA CB SING N N 5 HIQ CA HA SING N N 6 HIQ C O DOUB N N 7 HIQ C OXT SING N N 8 HIQ OXT HXT SING N N 9 HIQ CB CG SING N N 10 HIQ CB HB1 SING N N 11 HIQ CB HB2 SING N N 12 HIQ CG ND1 SING Y N 13 HIQ CG CD2 DOUB Y N 14 HIQ ND1 CE1 DOUB Y N 15 HIQ CD2 NE2 SING Y N 16 HIQ CD2 HD2 SING N N 17 HIQ CE1 NE2 SING Y N 18 HIQ CE1 HE1 SING N N 19 HIQ NE2 C2 SING N N 20 HIQ O1 C1 SING N N 21 HIQ O1 H1 SING N N 22 HIQ O2 C2 SING N N 23 HIQ O2 H4 SING N N 24 HIQ O3 C3 SING N N 25 HIQ O3 H3 SING N N 26 HIQ C1 C2 SING N N 27 HIQ C1 H1C1 SING N N 28 HIQ C1 H1C2 SING N N 29 HIQ C2 C3 SING N N 30 HIQ C3 H3C1 SING N N 31 HIQ C3 H3C2 SING N N 32 # 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 HIQ SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ncn(c1)C(O)(CO)CO" HIQ SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cn(cn1)C(O)(CO)CO)C(O)=O" HIQ SMILES CACTVS 3.341 "N[CH](Cc1cn(cn1)C(O)(CO)CO)C(O)=O" HIQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(ncn1C(CO)(CO)O)C[C@@H](C(=O)O)N" HIQ SMILES "OpenEye OEToolkits" 1.5.0 "c1c(ncn1C(CO)(CO)O)CC(C(=O)O)N" HIQ InChI InChI 1.03 "InChI=1S/C9H15N3O5/c10-7(8(15)16)1-6-2-12(5-11-6)9(17,3-13)4-14/h2,5,7,13-14,17H,1,3-4,10H2,(H,15,16)/t7-/m0/s1" HIQ InChIKey InChI 1.03 ZPTMCRRAIQUWQU-ZETCQYMHSA-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 HIQ "SYSTEMATIC NAME" ACDLabs 10.04 "1-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]-L-histidine" HIQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[1-(1,2,3-trihydroxypropan-2-yl)imidazol-4-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 HIQ "Create component" 2006-05-27 EBI HIQ "Modify descriptor" 2011-06-04 RCSB HIQ "Modify backbone" 2023-11-03 PDBE #