data_DLT # _chem_comp.id DLT _chem_comp.name "3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2013-03-27 _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 178.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DLT _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 4BGM _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 DLT CAF CAF C 0 1 N N N 23.182 32.644 88.547 -2.492 -0.678 0.000 CAF DLT 1 DLT CAE CAE C 0 1 N N N 22.314 32.977 89.753 -3.705 0.254 -0.000 CAE DLT 2 DLT CAA CAA C 0 1 N N N 21.422 32.637 86.873 -1.226 0.969 -1.199 CAA DLT 3 DLT CAH CAH C 0 1 N N N 23.544 31.602 86.481 -1.226 0.969 1.199 CAH DLT 4 DLT CAJ CAJ C 0 1 N N N 22.039 30.575 88.079 -0.095 -0.774 0.000 CAJ DLT 5 DLT CAK CAK C 0 1 N N N 21.592 29.559 87.023 1.188 0.058 -0.000 CAK DLT 6 DLT CAL CAL C 0 1 N N N 20.746 28.439 87.615 2.401 -0.874 0.000 CAL DLT 7 DLT CAM CAM C 0 1 N N N 21.562 27.281 88.103 3.665 -0.054 -0.000 CAM DLT 8 DLT N3 N3 N 1 1 N N N 22.504 31.855 87.496 -1.260 0.121 -0.000 N3 DLT 9 DLT OAC OAC O 0 1 N N N 20.892 26.321 88.507 4.861 -0.664 0.000 OAC DLT 10 DLT F26 F26 F 0 1 N N N 22.314 31.935 90.640 -4.879 -0.507 0.000 F26 DLT 11 DLT OAB OAB O 0 1 N N N 22.813 27.270 88.118 3.603 1.153 -0.000 OAB DLT 12 DLT HAF1 HAF1 H 0 0 N N N 23.523 33.589 88.099 -2.517 -1.307 0.890 HAF1 DLT 13 DLT HAF2 HAF2 H 0 0 N N N 24.052 32.070 88.899 -2.517 -1.307 -0.890 HAF2 DLT 14 DLT HAE1 HAE1 H 0 0 N N N 22.711 33.875 90.249 -3.680 0.883 0.890 HAE1 DLT 15 DLT HAE2 HAE2 H 0 0 N N N 21.284 33.168 89.417 -3.680 0.883 -0.890 HAE2 DLT 16 DLT HAA1 HAA1 H 0 0 N N N 20.932 32.032 86.096 -2.090 1.633 -1.199 HAA1 DLT 17 DLT HAA2 HAA2 H 0 0 N N N 20.684 32.917 87.639 -0.312 1.562 -1.199 HAA2 DLT 18 DLT HAA3 HAA3 H 0 0 N N N 21.842 33.547 86.419 -1.251 0.340 -2.089 HAA3 DLT 19 DLT HAH1 HAH1 H 0 0 N N N 23.116 31.014 85.656 -1.251 0.340 2.089 HAH1 DLT 20 DLT HAH2 HAH2 H 0 0 N N N 23.918 32.561 86.092 -0.312 1.562 1.199 HAH2 DLT 21 DLT HAH3 HAH3 H 0 0 N N N 24.374 31.043 86.938 -2.090 1.633 1.199 HAH3 DLT 22 DLT HAJ1 HAJ1 H 0 0 N N N 21.189 30.783 88.746 -0.120 -1.403 -0.890 HAJ1 DLT 23 DLT HAJ2 HAJ2 H 0 0 N N N 22.863 30.136 88.660 -0.120 -1.403 0.890 HAJ2 DLT 24 DLT HAK1 HAK1 H 0 0 N N N 21.000 30.082 86.258 1.213 0.687 -0.890 HAK1 DLT 25 DLT HAK2 HAK2 H 0 0 N N N 22.485 29.118 86.557 1.213 0.687 0.890 HAK2 DLT 26 DLT HAL1 HAL1 H 0 0 N N N 20.172 28.844 88.461 2.376 -1.503 0.890 HAL1 DLT 27 DLT HAL2 HAL2 H 0 0 N N N 20.053 28.077 86.841 2.376 -1.503 -0.890 HAL2 DLT 28 DLT HAC HAC H 0 1 N N N 21.474 25.632 88.806 5.644 -0.096 -0.000 HAC DLT 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 DLT CAF CAE SING N N 1 DLT CAF N3 SING N N 2 DLT CAE F26 SING N N 3 DLT CAA N3 SING N N 4 DLT CAH N3 SING N N 5 DLT CAJ CAK SING N N 6 DLT CAJ N3 SING N N 7 DLT CAK CAL SING N N 8 DLT CAL CAM SING N N 9 DLT CAM OAB DOUB N N 10 DLT CAM OAC SING N N 11 DLT CAF HAF1 SING N N 12 DLT CAF HAF2 SING N N 13 DLT CAE HAE1 SING N N 14 DLT CAE HAE2 SING N N 15 DLT CAA HAA1 SING N N 16 DLT CAA HAA2 SING N N 17 DLT CAA HAA3 SING N N 18 DLT CAH HAH1 SING N N 19 DLT CAH HAH2 SING N N 20 DLT CAH HAH3 SING N N 21 DLT CAJ HAJ1 SING N N 22 DLT CAJ HAJ2 SING N N 23 DLT CAK HAK1 SING N N 24 DLT CAK HAK2 SING N N 25 DLT CAL HAL1 SING N N 26 DLT CAL HAL2 SING N N 27 DLT OAC HAC 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 DLT SMILES ACDLabs 12.01 "O=C(O)CCC[N+](C)(C)CCF" DLT InChI InChI 1.03 "InChI=1S/C8H16FNO2/c1-10(2,7-5-9)6-3-4-8(11)12/h3-7H2,1-2H3/p+1" DLT InChIKey InChI 1.03 QDYMCFLCMGVGMD-UHFFFAOYSA-O DLT SMILES_CANONICAL CACTVS 3.385 "C[N+](C)(CCF)CCCC(O)=O" DLT SMILES CACTVS 3.385 "C[N+](C)(CCF)CCCC(O)=O" DLT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[N+](C)(CCCC(=O)O)CCF" DLT SMILES "OpenEye OEToolkits" 1.9.2 "C[N+](C)(CCCC(=O)O)CCF" # 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 DLT "SYSTEMATIC NAME" ACDLabs 12.01 "3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium" DLT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-fluoranylethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)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 DLT "Create component" 2013-03-27 EBI DLT "Initial release" 2014-03-12 RCSB DLT "Modify descriptor" 2014-09-05 RCSB #