data_AVI # _chem_comp.id AVI _chem_comp.name N,N-dimethyl-L-histidine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-12 _chem_comp.pdbx_modified_date 2014-11-28 _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 183.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AVI _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 4PIN _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 AVI CAL C1 C 0 1 N N N 10.005 15.985 16.663 1.617 -1.859 -1.238 CAL AVI 1 AVI N N1 N 0 1 N N N 9.015 15.901 15.591 0.771 -1.219 -0.222 N AVI 2 AVI CAM C2 C 0 1 N N N 9.405 16.901 14.593 1.156 -1.648 1.129 CAM AVI 3 AVI CA C3 C 0 1 N N S 9.097 14.595 14.935 0.817 0.244 -0.344 CA AVI 4 AVI C C4 C 0 1 N N N 8.084 14.505 13.793 2.211 0.729 -0.039 C AVI 5 AVI OXT O1 O 0 1 N N N 6.907 14.672 14.120 2.490 2.041 -0.089 OXT AVI 6 AVI O O2 O 0 1 N N N 8.464 14.256 12.650 3.077 -0.062 0.250 O AVI 7 AVI CB C5 C 0 1 N N N 8.839 13.446 15.915 -0.169 0.869 0.645 CB AVI 8 AVI CG C6 C 0 1 Y N N 8.904 12.091 15.283 -1.575 0.482 0.265 CG AVI 9 AVI ND1 N2 N 0 1 Y N N 8.092 11.103 15.623 -2.149 0.674 -0.931 ND1 AVI 10 AVI CE1 C7 C 0 1 Y N N 8.358 10.021 14.917 -3.371 0.216 -0.900 CE1 AVI 11 AVI NE2 N3 N 0 1 Y N N 9.354 10.299 14.102 -3.614 -0.286 0.329 NE2 AVI 12 AVI CD2 C8 C 0 1 Y N N 9.721 11.605 14.312 -2.473 -0.123 1.066 CD2 AVI 13 AVI HE2 H1 H 0 1 N N N 9.761 15.252 17.446 1.564 -2.942 -1.126 HE2 AVI 14 AVI HE3 H2 H 0 1 N N N 11.004 15.769 16.257 1.266 -1.580 -2.232 HE3 AVI 15 AVI HAL H3 H 0 1 N N N 9.995 16.997 17.093 2.649 -1.531 -1.112 HAL AVI 16 AVI HE4 H5 H 0 1 N N N 9.359 17.904 15.041 2.194 -1.373 1.316 HE4 AVI 17 AVI HAM H6 H 0 1 N N N 10.431 16.698 14.253 0.513 -1.159 1.862 HAM AVI 18 AVI HE5 H7 H 0 1 N N N 8.718 16.851 13.736 1.045 -2.729 1.213 HE5 AVI 19 AVI HA H8 H 0 1 N N N 10.105 14.467 14.513 0.546 0.533 -1.360 HA AVI 20 AVI H1 H9 H 0 1 N N N 6.349 14.578 13.357 3.398 2.305 0.115 H1 AVI 21 AVI HB1 H10 H 0 1 N N N 9.595 13.494 16.713 0.048 0.510 1.651 HB1 AVI 22 AVI HB2 H11 H 0 1 N N N 7.837 13.579 16.350 -0.071 1.955 0.618 HB2 AVI 23 AVI HE1 H13 H 0 1 N N N 7.848 9.072 14.994 -4.072 0.237 -1.722 HE1 AVI 24 AVI HKL H14 H 0 1 N N N 9.770 9.670 13.446 -4.441 -0.693 0.632 HKL AVI 25 AVI HD2 H15 H 0 1 N N N 10.508 12.143 13.803 -2.323 -0.417 2.095 HD2 AVI 26 # 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 AVI O C DOUB N N 1 AVI C OXT SING N N 2 AVI C CA SING N N 3 AVI NE2 CD2 SING Y N 4 AVI NE2 CE1 SING Y N 5 AVI CD2 CG DOUB Y N 6 AVI CAM N SING N N 7 AVI CE1 ND1 DOUB Y N 8 AVI CA N SING N N 9 AVI CA CB SING N N 10 AVI CG ND1 SING Y N 11 AVI CG CB SING N N 12 AVI N CAL SING N N 13 AVI CAL HE2 SING N N 14 AVI CAL HE3 SING N N 15 AVI CAL HAL SING N N 16 AVI CAM HE4 SING N N 17 AVI CAM HAM SING N N 18 AVI CAM HE5 SING N N 19 AVI CA HA SING N N 20 AVI OXT H1 SING N N 21 AVI CB HB1 SING N N 22 AVI CB HB2 SING N N 23 AVI CE1 HE1 SING N N 24 AVI NE2 HKL SING N N 25 AVI CD2 HD2 SING N N 26 # 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 AVI SMILES ACDLabs 12.01 "O=C(O)C(N(C)C)Cc1ncnc1" AVI InChI InChI 1.03 "InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1" AVI InChIKey InChI 1.03 IMOBSLOLPCWZKQ-ZETCQYMHSA-N AVI SMILES_CANONICAL CACTVS 3.385 "CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O" AVI SMILES CACTVS 3.385 "CN(C)[CH](Cc1c[nH]cn1)C(O)=O" AVI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)[C@@H](Cc1c[nH]cn1)C(=O)O" AVI SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)C(Cc1c[nH]cn1)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 AVI "SYSTEMATIC NAME" ACDLabs 12.01 N,N-dimethyl-L-histidine AVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(dimethylamino)-3-(1H-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 AVI "Create component" 2014-05-12 RCSB AVI "Modify descriptor" 2014-09-05 RCSB AVI "Initial release" 2014-12-03 RCSB #