data_AVJ # _chem_comp.id AVJ _chem_comp.name "N,N,N-trimethyl-histidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H16 N3 O2" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms Hercynine _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-12-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 198.242 _chem_comp.one_letter_code H _chem_comp.three_letter_code AVJ _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 ? _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.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 AVJ CAA CAA C 0 1 N N N 48.863 18.853 24.862 0.488 -1.489 0.954 CAA AVJ 1 AVJ CAB CAB C 0 1 N N N 49.585 18.644 22.658 -0.682 -1.548 -1.140 CAB AVJ 2 AVJ CAC CAC C 0 1 N N N 49.086 20.786 23.574 -1.901 -1.699 0.921 CAC AVJ 3 AVJ OAH OAH O 0 1 N N N 50.891 21.577 25.736 -2.880 0.162 -0.926 OAH AVJ 4 AVJ OAL OAL O 0 1 N N N 51.451 19.712 26.718 -2.885 1.766 0.595 OAL AVJ 5 AVJ CAM CAM C 0 1 Y N N 54.220 21.354 24.171 2.398 -0.024 -1.119 CAM AVJ 6 AVJ CAP CAP C 0 1 N N N 51.984 20.306 23.389 0.090 0.991 -0.730 CAP AVJ 7 AVJ NAR NAR N 0 1 Y N N 54.107 19.107 24.230 2.140 0.943 0.818 NAR AVJ 8 AVJ NAT NAT N 0 1 Y N N 55.438 20.857 24.662 3.541 -0.127 -0.425 NAT AVJ 9 AVJ CAX CAX C 0 1 N N N 51.128 20.337 25.667 -2.286 0.759 -0.059 CAX AVJ 10 AVJ CAY CAY C 0 1 Y N N 53.418 20.269 23.925 1.508 0.643 -0.358 CAY AVJ 11 AVJ CAZ CAZ C 0 1 Y N N 55.352 19.492 24.691 3.395 0.450 0.736 CAZ AVJ 12 AVJ CBC CBC C 0 1 N N S 51.053 19.602 24.356 -0.871 0.372 0.287 CBC AVJ 13 AVJ NBE NBE N 1 1 N N N 49.685 19.502 23.850 -0.741 -1.091 0.255 NBE AVJ 14 AVJ HAA HAA H 0 1 N N N 48.889 19.443 25.790 1.349 -1.287 0.317 HAA AVJ 15 AVJ HAAA HAAA H 0 0 N N N 47.826 18.782 24.502 0.580 -0.921 1.880 HAAA AVJ 16 AVJ HAAB HAAB H 0 0 N N N 49.253 17.843 25.058 0.447 -2.554 1.183 HAAB AVJ 17 AVJ HAB HAB H 0 1 N N N 50.186 19.075 21.844 -0.859 -2.622 -1.178 HAB AVJ 18 AVJ HABA HABA H 0 0 N N N 49.960 17.638 22.898 -1.445 -1.033 -1.723 HABA AVJ 19 AVJ HABB HABB H 0 0 N N N 48.534 18.577 22.341 0.302 -1.327 -1.553 HABB AVJ 20 AVJ HAC HAC H 0 1 N N N 49.679 21.311 22.811 -2.040 -1.241 1.900 HAC AVJ 21 AVJ HACA HACA H 0 0 N N N 48.060 20.640 23.205 -2.793 -1.539 0.315 HACA AVJ 22 AVJ HACB HACB H 0 0 N N N 49.062 21.385 24.496 -1.731 -2.769 1.041 HACB AVJ 23 AVJ HAM HAM H 0 1 N N N 53.964 22.392 24.017 2.222 -0.404 -2.114 HAM AVJ 24 AVJ HAP HAP H 0 1 N N N 51.665 21.352 23.272 -0.030 2.074 -0.731 HAP AVJ 25 AVJ HAPA HAPA H 0 0 N N N 51.946 19.800 22.413 -0.131 0.600 -1.724 HAPA AVJ 26 AVJ HNAR HNAR H 0 0 N N N 53.769 18.171 24.135 1.758 1.422 1.571 HNAR AVJ 27 AVJ HAZ HAZ H 0 1 N N N 56.132 18.822 25.021 4.151 0.521 1.503 HAZ AVJ 28 AVJ HBC HBC H 0 1 N N N 51.441 18.585 24.516 -0.628 0.737 1.285 HBC AVJ 29 AVJ HOL HOL H 0 1 N N N 51.467 20.314 27.453 -3.793 1.977 0.338 HOL AVJ 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 AVJ CAA NBE SING N N 1 AVJ CAA HAA SING N N 2 AVJ CAA HAAA SING N N 3 AVJ CAA HAAB SING N N 4 AVJ CAB NBE SING N N 5 AVJ CAB HAB SING N N 6 AVJ CAB HABA SING N N 7 AVJ CAB HABB SING N N 8 AVJ CAC NBE SING N N 9 AVJ CAC HAC SING N N 10 AVJ CAC HACA SING N N 11 AVJ CAC HACB SING N N 12 AVJ OAH CAX DOUB N N 13 AVJ OAL CAX SING N N 14 AVJ CAM NAT SING Y N 15 AVJ CAM CAY DOUB Y N 16 AVJ CAM HAM SING N N 17 AVJ CAP CAY SING N N 18 AVJ CAP CBC SING N N 19 AVJ CAP HAP SING N N 20 AVJ CAP HAPA SING N N 21 AVJ NAR CAY SING Y N 22 AVJ NAR CAZ SING Y N 23 AVJ NAR HNAR SING N N 24 AVJ NAT CAZ DOUB Y N 25 AVJ CAX CBC SING N N 26 AVJ CAZ HAZ SING N N 27 AVJ CBC NBE SING N N 28 AVJ CBC HBC SING N N 29 AVJ OAL HOL SING N N 30 # # 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 AVJ SMILES ACDLabs 12.01 "O=C(O)C(Cc1cncn1)[N+](C)(C)C" AVJ InChI InChI 1.03 "InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1" AVJ InChIKey InChI 1.03 GPPYTCRVKHULJH-QMMMGPOBSA-O AVJ SMILES_CANONICAL CACTVS 3.385 "C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O" AVJ SMILES CACTVS 3.385 "C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O" AVJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O" AVJ SMILES "OpenEye OEToolkits" 1.7.6 "C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O" # # 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 AVJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-1-carboxy-2-(1H-imidazol-5-yl)-N,N,N-trimethylethanaminium" AVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AVJ "Create component" 2014-12-11 EBI AVJ "Initial release" 2015-01-28 RCSB AVJ "Modify synonyms" 2018-03-12 EBI AVJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AVJ _pdbx_chem_comp_synonyms.name Hercynine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##