data_MZT # _chem_comp.id MZT _chem_comp.name "4-(Trimethylammonio)pentanoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H18 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-04-02 _chem_comp.pdbx_modified_date 2014-09-05 _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 160.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZT _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 4BHF _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 MZT N1 N1 N 1 1 N N N 22.550 31.945 87.714 -2.127 -0.266 0.080 N1 MZT 1 MZT C8 C8 C 0 1 N N N 22.561 32.860 88.868 -2.077 -1.465 0.927 C8 MZT 2 MZT O4 O4 O 0 1 N N N 22.779 27.163 87.882 4.001 0.427 0.280 O4 MZT 3 MZT C5 C5 C 0 1 N N N 21.549 27.347 87.933 2.798 -0.108 0.016 C5 MZT 4 MZT O7 O7 O 0 1 N N N 20.848 26.540 88.531 2.722 -1.175 -0.546 O7 MZT 5 MZT C6 C6 C 0 1 N N N 20.810 28.506 87.266 1.543 0.622 0.422 C6 MZT 6 MZT C2 C2 C 0 1 N N R 21.752 30.711 88.055 -0.954 0.575 0.353 C2 MZT 7 MZT C9 C9 C 0 1 N N N 21.911 32.667 86.609 -2.126 -0.664 -1.334 C9 MZT 8 MZT C10 C10 C 0 1 N N N 23.940 31.664 87.301 -3.351 0.491 0.375 C10 MZT 9 MZT C3 C3 C 0 1 N N N 21.687 29.704 86.909 0.320 -0.199 0.007 C3 MZT 10 MZT C21 C21 C 0 1 N N N 22.222 29.982 89.301 -1.026 1.844 -0.499 C21 MZT 11 MZT H81C H81C H 0 0 N N N 23.143 33.759 88.618 -1.952 -1.169 1.969 H81C MZT 12 MZT H82C H82C H 0 0 N N N 21.529 33.149 89.117 -3.005 -2.026 0.817 H82C MZT 13 MZT H83C H83C H 0 0 N N N 23.019 32.355 89.732 -1.237 -2.089 0.623 H83C MZT 14 MZT H2 H2 H 0 1 N N N 20.720 31.039 88.248 -0.939 0.847 1.409 H2 MZT 15 MZT H91C H91C H 0 0 N N N 21.879 32.022 85.719 -2.996 -1.288 -1.536 H91C MZT 16 MZT H92C H92C H 0 0 N N N 20.887 32.946 86.897 -2.162 0.226 -1.962 H92C MZT 17 MZT H93C H93C H 0 0 N N N 22.488 33.576 86.382 -1.217 -1.225 -1.552 H93C MZT 18 MZT H101 H101 H 0 0 N N N 23.936 30.981 86.439 -3.352 0.787 1.424 H101 MZT 19 MZT H102 H102 H 0 0 N N N 24.436 32.605 87.021 -3.388 1.381 -0.254 H102 MZT 20 MZT H103 H103 H 0 0 N N N 24.483 31.197 88.136 -4.221 -0.133 0.172 H103 MZT 21 MZT H4 H4 H 0 1 N N N 23.000 26.366 88.349 4.777 -0.078 0.001 H4 MZT 22 MZT H61C H61C H 0 0 N N N 20.350 28.131 86.340 1.538 0.762 1.503 H61C MZT 23 MZT H62C H62C H 0 0 N N N 20.023 28.851 87.953 1.513 1.594 -0.071 H62C MZT 24 MZT H31C H31C H 0 0 N N N 22.704 29.349 86.687 0.353 -0.383 -1.066 H31C MZT 25 MZT H32C H32C H 0 0 N N N 21.270 30.200 86.020 0.323 -1.150 0.539 H32C MZT 26 MZT H211 H211 H 0 0 N N N 21.587 29.100 89.472 -0.156 2.468 -0.296 H211 MZT 27 MZT H212 H212 H 0 0 N N N 23.266 29.661 89.166 -1.041 1.573 -1.554 H212 MZT 28 MZT H213 H213 H 0 0 N N N 22.155 30.656 90.168 -1.934 2.396 -0.252 H213 MZT 29 # 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 MZT N1 C8 SING N N 1 MZT N1 C2 SING N N 2 MZT N1 C9 SING N N 3 MZT N1 C10 SING N N 4 MZT O4 C5 SING N N 5 MZT C5 O7 DOUB N N 6 MZT C5 C6 SING N N 7 MZT C6 C3 SING N N 8 MZT C2 C3 SING N N 9 MZT C2 C21 SING N N 10 MZT C8 H81C SING N N 11 MZT C8 H82C SING N N 12 MZT C8 H83C SING N N 13 MZT C2 H2 SING N N 14 MZT C9 H91C SING N N 15 MZT C9 H92C SING N N 16 MZT C9 H93C SING N N 17 MZT C10 H101 SING N N 18 MZT C10 H102 SING N N 19 MZT C10 H103 SING N N 20 MZT O4 H4 SING N N 21 MZT C6 H61C SING N N 22 MZT C6 H62C SING N N 23 MZT C3 H31C SING N N 24 MZT C3 H32C SING N N 25 MZT C21 H211 SING N N 26 MZT C21 H212 SING N N 27 MZT C21 H213 SING N N 28 # 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 MZT SMILES ACDLabs 12.01 "O=C(O)CCC([N+](C)(C)C)C" MZT InChI InChI 1.03 "InChI=1S/C8H17NO2/c1-7(9(2,3)4)5-6-8(10)11/h7H,5-6H2,1-4H3/p+1/t7-/m1/s1" MZT InChIKey InChI 1.03 RXHVPPWXTMHWGY-SSDOTTSWSA-O MZT SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCC(O)=O)[N+](C)(C)C" MZT SMILES CACTVS 3.385 "C[CH](CCC(O)=O)[N+](C)(C)C" MZT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CCC(=O)O)[N+](C)(C)C" MZT SMILES "OpenEye OEToolkits" 1.9.2 "CC(CCC(=O)O)[N+](C)(C)C" # 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 MZT "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-carboxy-N,N,N-trimethylbutan-2-aminium" MZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "trimethyl-[(2R)-5-oxidanyl-5-oxidanylidene-pentan-2-yl]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 MZT "Create component" 2013-04-02 EBI MZT "Initial release" 2014-03-12 RCSB MZT "Modify descriptor" 2014-09-05 RCSB #