data_HC5 # _chem_comp.id HC5 _chem_comp.name "(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-TRIMETHYLPROPAN-1-AMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H26 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms HEXANOYLCARNITINE _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2006-05-26 _chem_comp.pdbx_modified_date 2021-03-01 _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 260.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HC5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2H3W _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 HC5 CAC CAC C 0 1 N N N 57.098 5.082 -0.513 6.726 0.349 0.179 CAC HC5 1 HC5 CAD CAD C 0 1 N N N 57.741 6.471 -0.482 5.394 0.172 -0.552 CAD HC5 2 HC5 CAE CAE C 0 1 N N N 58.213 6.879 -1.878 4.249 0.189 0.463 CAE HC5 3 HC5 CAF CAF C 0 1 N N N 58.952 8.220 -1.867 2.917 0.012 -0.268 CAF HC5 4 HC5 CAG CAG C 0 1 N N N 58.036 9.392 -1.511 1.772 0.030 0.747 CAG HC5 5 HC5 CAH CAH C 0 1 N N N 58.800 10.716 -1.605 0.459 -0.145 0.027 CAH HC5 6 HC5 OAI OAI O 0 1 N N N 59.727 10.837 -2.404 0.441 -0.270 -1.174 OAI HC5 7 HC5 OAK OAK O 0 1 N N N 58.430 11.764 -0.821 -0.690 -0.161 0.721 OAK HC5 8 HC5 CAP CAP C 0 1 N N R 59.286 12.902 -1.022 -1.960 -0.229 0.020 CAP HC5 9 HC5 CAQ CAQ C 0 1 N N N 60.010 13.207 0.294 -1.997 -1.488 -0.847 CAQ HC5 10 HC5 CAR CAR C 0 1 N N N 61.065 14.306 0.141 -1.898 -2.708 0.033 CAR HC5 11 HC5 OAL OAL O 0 1 N N N 61.223 15.145 1.011 -1.798 -3.927 -0.518 OAL HC5 12 HC5 OAS OAS O 0 1 N N N 61.784 14.338 -0.870 -1.910 -2.587 1.235 OAS HC5 13 HC5 CAO CAO C 0 1 N N N 58.462 14.117 -1.476 -2.119 1.007 -0.868 CAO HC5 14 HC5 NAN NAN N 1 1 N N N 57.919 13.993 -2.839 -2.270 2.200 -0.024 NAN HC5 15 HC5 CAT CAT C 0 1 N N N 57.243 15.256 -3.173 -1.103 2.327 0.858 CAT HC5 16 HC5 CAJ CAJ C 0 1 N N N 56.926 12.907 -2.930 -2.373 3.392 -0.876 CAJ HC5 17 HC5 CAM CAM C 0 1 N N N 58.988 13.773 -3.825 -3.487 2.074 0.789 CAM HC5 18 HC5 HAC1 1HAC H 0 0 N N N 56.129 5.115 0.006 7.542 0.336 -0.544 HAC1 HC5 19 HC5 HAC2 2HAC H 0 0 N N N 57.759 4.361 -0.010 6.726 1.301 0.710 HAC2 HC5 20 HC5 HAC3 3HAC H 0 0 N N N 56.944 4.772 -1.557 6.860 -0.465 0.892 HAC3 HC5 21 HC5 HAD1 1HAD H 0 0 N N N 58.610 6.444 0.192 5.260 0.985 -1.265 HAD1 HC5 22 HC5 HAD2 2HAD H 0 0 N N N 57.000 7.202 -0.125 5.394 -0.780 -1.083 HAD2 HC5 23 HC5 HAE1 1HAE H 0 0 N N N 57.326 6.985 -2.520 4.383 -0.624 1.176 HAE1 HC5 24 HC5 HAE2 2HAE H 0 0 N N N 58.896 6.105 -2.258 4.249 1.141 0.994 HAE2 HC5 25 HC5 HAF1 1HAF H 0 0 N N N 59.343 8.396 -2.880 2.782 0.826 -0.981 HAF1 HC5 26 HC5 HAF2 2HAF H 0 0 N N N 59.757 8.168 -1.119 2.917 -0.940 -0.799 HAF2 HC5 27 HC5 HAG1 1HAG H 0 0 N N N 57.674 9.261 -0.481 1.906 -0.784 1.460 HAG1 HC5 28 HC5 HAG2 2HAG H 0 0 N N N 57.189 9.414 -2.212 1.771 0.982 1.278 HAG2 HC5 29 HC5 HAP HAP H 0 1 N N N 60.023 12.680 -1.808 -2.773 -0.262 0.745 HAP HC5 30 HC5 HAQ1 1HAQ H 0 0 N N N 60.525 12.289 0.615 -2.933 -1.518 -1.405 HAQ1 HC5 31 HC5 HAQ2 2HAQ H 0 0 N N N 59.266 13.539 1.033 -1.159 -1.475 -1.544 HAQ2 HC5 32 HC5 HOAL HOAL H 0 0 N N N 61.924 15.735 0.759 -1.735 -4.709 0.047 HOAL HC5 33 HC5 HAO1 1HAO H 0 0 N N N 59.140 14.984 -1.477 -1.237 1.117 -1.498 HAO1 HC5 34 HC5 HAO2 2HAO H 0 0 N N N 57.617 14.234 -0.782 -3.003 0.892 -1.495 HAO2 HC5 35 HC5 HAT1 1HAT H 0 0 N N N 56.277 15.039 -3.652 -0.190 2.241 0.268 HAT1 HC5 36 HC5 HAT2 2HAT H 0 0 N N N 57.872 15.837 -3.863 -1.125 3.299 1.353 HAT2 HC5 37 HC5 HAT3 3HAT H 0 0 N N N 57.074 15.836 -2.254 -1.126 1.537 1.608 HAT3 HC5 38 HC5 HAJ1 1HAJ H 0 0 N N N 56.015 13.197 -2.385 -3.239 3.298 -1.530 HAJ1 HC5 39 HC5 HAJ2 2HAJ H 0 0 N N N 57.343 11.991 -2.486 -2.485 4.278 -0.250 HAJ2 HC5 40 HC5 HAJ3 3HAJ H 0 0 N N N 56.679 12.723 -3.986 -1.470 3.486 -1.479 HAJ3 HC5 41 HC5 HAM1 1HAM H 0 0 N N N 59.507 12.830 -3.598 -3.411 1.189 1.422 HAM1 HC5 42 HC5 HAM2 2HAM H 0 0 N N N 59.705 14.606 -3.781 -3.599 2.959 1.415 HAM2 HC5 43 HC5 HAM3 3HAM H 0 0 N N N 58.552 13.718 -4.833 -4.354 1.979 0.135 HAM3 HC5 44 # # 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 HC5 CAC CAD SING N N 1 HC5 CAC HAC1 SING N N 2 HC5 CAC HAC2 SING N N 3 HC5 CAC HAC3 SING N N 4 HC5 CAD CAE SING N N 5 HC5 CAD HAD1 SING N N 6 HC5 CAD HAD2 SING N N 7 HC5 CAE CAF SING N N 8 HC5 CAE HAE1 SING N N 9 HC5 CAE HAE2 SING N N 10 HC5 CAF CAG SING N N 11 HC5 CAF HAF1 SING N N 12 HC5 CAF HAF2 SING N N 13 HC5 CAG CAH SING N N 14 HC5 CAG HAG1 SING N N 15 HC5 CAG HAG2 SING N N 16 HC5 CAH OAI DOUB N N 17 HC5 CAH OAK SING N N 18 HC5 OAK CAP SING N N 19 HC5 CAP CAQ SING N N 20 HC5 CAP CAO SING N N 21 HC5 CAP HAP SING N N 22 HC5 CAQ CAR SING N N 23 HC5 CAQ HAQ1 SING N N 24 HC5 CAQ HAQ2 SING N N 25 HC5 CAR OAL SING N N 26 HC5 CAR OAS DOUB N N 27 HC5 OAL HOAL SING N N 28 HC5 CAO NAN SING N N 29 HC5 CAO HAO1 SING N N 30 HC5 CAO HAO2 SING N N 31 HC5 NAN CAT SING N N 32 HC5 NAN CAJ SING N N 33 HC5 NAN CAM SING N N 34 HC5 CAT HAT1 SING N N 35 HC5 CAT HAT2 SING N N 36 HC5 CAT HAT3 SING N N 37 HC5 CAJ HAJ1 SING N N 38 HC5 CAJ HAJ2 SING N N 39 HC5 CAJ HAJ3 SING N N 40 HC5 CAM HAM1 SING N N 41 HC5 CAM HAM2 SING N N 42 HC5 CAM HAM3 SING N N 43 # # 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 HC5 SMILES ACDLabs 10.04 "O=C(O)CC(OC(=O)CCCCC)C[N+](C)(C)C" HC5 SMILES_CANONICAL CACTVS 3.341 "CCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C" HC5 SMILES CACTVS 3.341 "CCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C" HC5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C" HC5 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C" HC5 InChI InChI 1.03 "InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1" HC5 InChIKey InChI 1.03 VVPRQWTYSNDTEA-LLVKDONJSA-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 HC5 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-carboxy-2-(hexanoyloxy)-N,N,N-trimethylpropan-1-aminium" HC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-2-hexanoyloxy-4-hydroxy-4-oxo-butyl]-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 HC5 "Create component" 2006-05-26 RCSB HC5 "Modify descriptor" 2011-06-04 RCSB HC5 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HC5 _pdbx_chem_comp_synonyms.name HEXANOYLCARNITINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##