data_OCB # _chem_comp.id OCB _chem_comp.name OCTANOYLCARNITINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H30 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2004-10-12 _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 288.403 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OCB _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 1XL8 _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 OCB CAA CAA C 0 1 N N N 55.057 51.540 109.594 8.360 0.444 -0.179 CAA OCB 1 OCB CAB CAB C 0 1 N N N 54.624 50.588 108.478 7.048 0.245 0.584 CAB OCB 2 OCB CAC CAC C 0 1 N N N 54.165 49.244 109.046 5.872 0.345 -0.389 CAC OCB 3 OCB CAD CAD C 0 1 N N N 53.724 48.313 107.915 4.561 0.146 0.373 CAD OCB 4 OCB CAE CAE C 0 1 N N N 53.101 47.031 108.468 3.384 0.246 -0.600 CAE OCB 5 OCB CAF CAF C 0 1 N N N 52.450 46.221 107.345 2.073 0.046 0.163 CAF OCB 6 OCB CAG CAG C 0 1 N N N 51.618 45.073 107.918 0.897 0.146 -0.811 CAG OCB 7 OCB CAH CAH C 0 1 N N N 50.781 44.392 106.832 -0.395 -0.050 -0.059 CAH OCB 8 OCB OAI OAI O 0 1 N N N 51.044 44.554 105.642 -0.376 -0.250 1.132 OAI OCB 9 OCB OAK OAK O 0 1 N N N 49.755 43.584 107.217 -1.566 -0.003 -0.714 OAK OCB 10 OCB CAP CAP C 0 1 N N R 49.007 43.026 106.125 -2.799 -0.325 -0.019 CAP OCB 11 OCB CAQ CAQ C 0 1 N N N 47.620 43.680 106.151 -3.267 -1.723 -0.430 CAQ OCB 12 OCB CAR CAR C 0 1 N N N 46.649 43.080 105.132 -2.266 -2.746 0.040 CAR OCB 13 OCB OAL OAL O 0 1 N N N 45.471 42.888 105.440 -2.470 -4.049 -0.210 OAL OCB 14 OCB OAS OAS O 0 1 N N N 47.029 42.773 104.003 -1.280 -2.394 0.642 OAS OCB 15 OCB CAO CAO C 0 1 N N N 48.866 41.510 106.311 -3.874 0.701 -0.386 CAO OCB 16 OCB NAN NAN N 1 1 N N N 50.143 40.777 106.349 -3.453 2.033 0.068 NAN OCB 17 OCB CAT CAT C 0 1 N N N 49.823 39.342 106.379 -2.430 2.561 -0.844 CAT OCB 18 OCB CAJ CAJ C 0 1 N N N 50.908 41.108 107.561 -4.613 2.935 0.077 CAJ OCB 19 OCB CAM CAM C 0 1 N N N 50.962 41.038 105.155 -2.898 1.936 1.424 CAM OCB 20 OCB HAA1 1HAA H 0 0 N N N 55.838 51.081 110.244 9.198 0.373 0.515 HAA1 OCB 21 OCB HAA2 2HAA H 0 0 N N N 55.392 52.520 109.180 8.455 -0.325 -0.945 HAA2 OCB 22 OCB HAA3 3HAA H 0 0 N N N 54.254 51.670 110.357 8.360 1.427 -0.650 HAA3 OCB 23 OCB HAB1 1HAB H 0 0 N N N 55.427 50.458 107.715 7.048 -0.738 1.055 HAB1 OCB 24 OCB HAB2 2HAB H 0 0 N N N 53.843 51.047 107.828 6.953 1.015 1.350 HAB2 OCB 25 OCB HAC1 1HAC H 0 0 N N N 53.369 49.368 109.817 5.873 1.328 -0.860 HAC1 OCB 26 OCB HAC2 2HAC H 0 0 N N N 54.946 48.776 109.690 5.968 -0.425 -1.155 HAC2 OCB 27 OCB HAD1 1HAD H 0 0 N N N 54.563 48.093 107.214 4.560 -0.837 0.844 HAD1 OCB 28 OCB HAD2 2HAD H 0 0 N N N 53.038 48.829 107.203 4.465 0.915 1.139 HAD2 OCB 29 OCB HAE1 1HAE H 0 0 N N N 52.384 47.243 109.295 3.385 1.229 -1.071 HAE1 OCB 30 OCB HAE2 2HAE H 0 0 N N N 53.841 46.425 109.040 3.480 -0.524 -1.366 HAE2 OCB 31 OCB HAF1 1HAF H 0 0 N N N 53.203 45.857 106.608 2.073 -0.937 0.633 HAF1 OCB 32 OCB HAF2 2HAF H 0 0 N N N 51.848 46.868 106.665 1.978 0.816 0.928 HAF2 OCB 33 OCB HAG1 1HAG H 0 0 N N N 50.983 45.414 108.769 0.897 1.129 -1.281 HAG1 OCB 34 OCB HAG2 2HAG H 0 0 N N N 52.256 44.338 108.462 0.992 -0.623 -1.576 HAG2 OCB 35 OCB HAP HAP H 0 1 N N N 49.521 43.214 105.154 -2.627 -0.302 1.057 HAP OCB 36 OCB HAQ1 1HAQ H 0 0 N N N 47.700 44.784 106.019 -4.237 -1.929 0.022 HAQ1 OCB 37 OCB HAQ2 2HAQ H 0 0 N N N 47.186 43.648 107.178 -3.354 -1.772 -1.516 HAQ2 OCB 38 OCB HAL HAL H 0 1 N N N 44.868 42.516 104.807 -1.828 -4.706 0.092 HAL OCB 39 OCB HAO1 1HAO H 0 0 N N N 48.197 41.084 105.527 -4.012 0.712 -1.467 HAO1 OCB 40 OCB HAO2 2HAO H 0 0 N N N 48.263 41.285 107.221 -4.813 0.432 0.098 HAO2 OCB 41 OCB HAT1 1HAT H 0 0 N N N 49.163 39.025 105.538 -2.798 2.515 -1.869 HAT1 OCB 42 OCB HAT2 2HAT H 0 0 N N N 50.790 38.787 106.408 -2.210 3.596 -0.584 HAT2 OCB 43 OCB HAT3 3HAT H 0 0 N N N 49.137 39.066 107.213 -1.522 1.963 -0.757 HAT3 OCB 44 OCB HAJ1 1HAJ H 0 0 N N N 50.308 40.936 108.485 -5.372 2.544 0.754 HAJ1 OCB 45 OCB HAJ2 2HAJ H 0 0 N N N 51.875 40.553 107.590 -4.301 3.924 0.414 HAJ2 OCB 46 OCB HAJ3 3HAJ H 0 0 N N N 51.063 42.208 107.661 -5.025 3.008 -0.929 HAJ3 OCB 47 OCB HAM1 1HAM H 0 0 N N N 51.127 42.131 105.008 -1.997 1.323 1.405 HAM1 OCB 48 OCB HAM2 2HAM H 0 0 N N N 51.929 40.483 105.184 -2.650 2.933 1.788 HAM2 OCB 49 OCB HAM3 3HAM H 0 0 N N N 50.396 40.818 104.220 -3.633 1.480 2.087 HAM3 OCB 50 # # 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 OCB CAA CAB SING N N 1 OCB CAA HAA1 SING N N 2 OCB CAA HAA2 SING N N 3 OCB CAA HAA3 SING N N 4 OCB CAB CAC SING N N 5 OCB CAB HAB1 SING N N 6 OCB CAB HAB2 SING N N 7 OCB CAC CAD SING N N 8 OCB CAC HAC1 SING N N 9 OCB CAC HAC2 SING N N 10 OCB CAD CAE SING N N 11 OCB CAD HAD1 SING N N 12 OCB CAD HAD2 SING N N 13 OCB CAE CAF SING N N 14 OCB CAE HAE1 SING N N 15 OCB CAE HAE2 SING N N 16 OCB CAF CAG SING N N 17 OCB CAF HAF1 SING N N 18 OCB CAF HAF2 SING N N 19 OCB CAG CAH SING N N 20 OCB CAG HAG1 SING N N 21 OCB CAG HAG2 SING N N 22 OCB CAH OAI DOUB N N 23 OCB CAH OAK SING N N 24 OCB OAK CAP SING N N 25 OCB CAP CAQ SING N N 26 OCB CAP CAO SING N N 27 OCB CAP HAP SING N N 28 OCB CAQ CAR SING N N 29 OCB CAQ HAQ1 SING N N 30 OCB CAQ HAQ2 SING N N 31 OCB CAR OAL SING N N 32 OCB CAR OAS DOUB N N 33 OCB OAL HAL SING N N 34 OCB CAO NAN SING N N 35 OCB CAO HAO1 SING N N 36 OCB CAO HAO2 SING N N 37 OCB NAN CAT SING N N 38 OCB NAN CAJ SING N N 39 OCB NAN CAM SING N N 40 OCB CAT HAT1 SING N N 41 OCB CAT HAT2 SING N N 42 OCB CAT HAT3 SING N N 43 OCB CAJ HAJ1 SING N N 44 OCB CAJ HAJ2 SING N N 45 OCB CAJ HAJ3 SING N N 46 OCB CAM HAM1 SING N N 47 OCB CAM HAM2 SING N N 48 OCB CAM HAM3 SING N N 49 # # 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 OCB SMILES ACDLabs 10.04 "O=C(O)CC(OC(=O)CCCCCCC)C[N+](C)(C)C" OCB SMILES_CANONICAL CACTVS 3.341 "CCCCCCCC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C" OCB SMILES CACTVS 3.341 "CCCCCCCC(=O)O[CH](CC(O)=O)C[N+](C)(C)C" OCB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C" OCB SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C" OCB InChI InChI 1.03 "InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1" OCB InChIKey InChI 1.03 CXTATJFJDMJMIY-CYBMUJFWSA-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 OCB "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-3-carboxy-N,N,N-trimethyl-2-(octanoyloxy)propan-1-aminium" OCB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R)-4-hydroxy-2-octanoyloxy-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 OCB "Create component" 2004-10-12 RCSB OCB "Modify descriptor" 2011-06-04 RCSB OCB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OCB _pdbx_chem_comp_synonyms.name "3-CARBOXY-N,N,N-TRIMETHYL-2-(OCTANOYLOXY)PROPAN-1-AMINIUM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##