data_168 # _chem_comp.id 168 _chem_comp.name "PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H32 N2 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-28 _chem_comp.pdbx_modified_date 2011-06-04 _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 388.456 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 168 _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 1OU6 _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 168 C2 C2 C 0 1 N N N 23.181 -17.259 12.699 2.066 2.197 8.493 C2 168 1 168 C1 C1 C 0 1 N N N 24.239 -17.408 13.770 1.854 0.725 8.251 C1 168 2 168 O1 O1 O 0 1 N N N 23.989 -17.046 14.921 2.537 -0.086 8.830 O1 168 3 168 OP1 OP1 O 0 1 N N N 25.522 -17.970 13.406 0.907 0.315 7.392 OP1 168 4 168 CP2 CP2 C 0 1 N N N 26.118 -18.762 14.437 0.703 -1.102 7.159 CP2 168 5 168 CP3 CP3 C 0 1 N N N 26.777 -17.961 15.550 -0.426 -1.295 6.146 CP3 168 6 168 NP4 NP4 N 0 1 N N N 26.672 -18.688 16.807 -0.068 -0.640 4.885 NP4 168 7 168 CP5 CP5 C 0 1 N N N 25.792 -18.396 17.755 -0.918 -0.679 3.840 CP5 168 8 168 OP5 OP5 O 0 1 N N N 24.956 -17.505 17.687 -1.980 -1.257 3.943 OP5 168 9 168 CP6 CP6 C 0 1 N N N 25.853 -19.291 18.954 -0.550 -0.005 2.544 CP6 168 10 168 CP7 CP7 C 0 1 N N N 27.060 -19.019 19.851 -1.680 -0.197 1.530 CP7 168 11 168 NP8 NP8 N 0 1 N N N 26.911 -19.939 20.963 -1.322 0.457 0.270 NP8 168 12 168 CP9 CP9 C 0 1 N N N 27.732 -20.123 22.004 -2.172 0.418 -0.774 CP9 168 13 168 OP9 OP9 O 0 1 N N N 28.792 -19.528 22.202 -3.240 -0.145 -0.666 OP9 168 14 168 CPA CPA C 0 1 N N R 27.218 -21.188 22.953 -1.796 1.076 -2.077 CPA 168 15 168 OPA OPA O 0 1 N N N 26.473 -22.148 22.168 -2.955 1.193 -2.904 OPA 168 16 168 CPB CPB C 0 1 N N N 26.339 -20.658 24.122 -0.744 0.225 -2.792 CPB 168 17 168 CPD CPD C 0 1 N N N 25.308 -21.725 24.512 0.541 0.202 -1.963 CPD 168 18 168 CPE CPE C 0 1 N N N 27.246 -20.383 25.322 -1.268 -1.201 -2.959 CPE 168 19 168 CPC CPC C 0 1 N N N 25.599 -19.373 23.713 -0.452 0.826 -4.169 CPC 168 20 168 OA6 OA6 O 0 1 N N N 24.546 -18.954 24.616 0.545 0.019 -4.847 OA6 168 21 168 CT1 CT1 C 0 1 N N N 23.285 -18.780 23.937 0.959 0.358 -6.078 CT1 168 22 168 OT1 OT1 O 0 1 N N N 22.340 -19.444 24.381 0.500 1.335 -6.622 OT1 168 23 168 CT2 CT2 C 0 1 N N N 23.069 -17.820 22.720 1.996 -0.478 -6.782 CT2 168 24 168 CT3 CT3 C 0 1 N N N 22.646 -18.598 21.479 2.287 0.121 -8.159 CT3 168 25 168 CT4 CT4 C 0 1 N N N 21.946 -16.857 23.099 3.281 -0.501 -5.954 CT4 168 26 168 CT5 CT5 C 0 1 N N N 24.286 -16.985 22.311 1.471 -1.906 -6.949 CT5 168 27 168 H21 1H2 H 0 1 N N N 23.407 -17.586 11.657 2.871 2.334 9.215 H21 168 28 168 H22 2H2 H 0 1 N N N 22.252 -17.773 13.040 2.332 2.685 7.555 H22 168 29 168 H23 3H2 H 0 1 N N N 22.846 -16.195 12.673 1.149 2.637 8.884 H23 168 30 168 HP21 1HP2 H 0 0 N N N 25.370 -19.472 14.861 1.621 -1.542 6.769 HP21 168 31 168 HP22 2HP2 H 0 0 N N N 26.843 -19.486 13.998 0.437 -1.590 8.097 HP22 168 32 168 HP31 1HP3 H 0 0 N N N 27.831 -17.693 15.306 -0.579 -2.360 5.971 HP31 168 33 168 HP32 2HP3 H 0 0 N N N 26.362 -16.928 15.626 -1.343 -0.855 6.536 HP32 168 34 168 HP4 HP4 H 0 1 N N N 27.272 -19.477 17.046 0.780 -0.178 4.803 HP4 168 35 168 HP61 1HP6 H 0 0 N N N 24.905 -19.235 19.538 -0.397 1.059 2.719 HP61 168 36 168 HP62 2HP6 H 0 0 N N N 25.819 -20.363 18.649 0.367 -0.444 2.153 HP62 168 37 168 HP71 1HP7 H 0 0 N N N 28.040 -19.097 19.326 -1.833 -1.262 1.355 HP71 168 38 168 HP72 2HP7 H 0 0 N N N 27.165 -17.952 20.157 -2.597 0.242 1.921 HP72 168 39 168 HP8 HP8 H 0 1 N N N 26.099 -20.554 21.022 -0.473 0.919 0.187 HP8 168 40 168 HPA HPA H 0 1 N N N 28.105 -21.642 23.452 -1.389 2.067 -1.880 HPA 168 41 168 HPA0 0HPA H 0 0 N N N 26.151 -22.815 22.762 -3.283 0.296 -3.055 HPA0 168 42 168 HPD1 1HPD H 0 0 N N N 24.678 -21.345 25.349 0.844 1.224 -1.733 HPD1 168 43 168 HPD2 2HPD H 0 0 N N N 24.695 -22.057 23.641 0.366 -0.341 -1.036 HPD2 168 44 168 HPD3 3HPD H 0 0 N N N 25.785 -22.703 24.753 1.331 -0.290 -2.531 HPD3 168 45 168 HPE1 1HPE H 0 0 N N N 26.616 -20.003 26.159 -2.185 -1.185 -3.549 HPE1 168 46 168 HPE2 2HPE H 0 0 N N N 27.854 -21.271 25.611 -0.519 -1.807 -3.468 HPE2 168 47 168 HPE3 3HPE H 0 0 N N N 28.088 -19.696 25.073 -1.476 -1.629 -1.978 HPE3 168 48 168 HPC1 1HPC H 0 0 N N N 26.327 -18.542 23.561 -1.368 0.842 -4.759 HPC1 168 49 168 HPC2 2HPC H 0 0 N N N 25.198 -19.473 22.677 -0.078 1.843 -4.050 HPC2 168 50 168 HT31 1HT3 H 0 0 N N N 22.492 -17.914 20.612 3.036 -0.483 -8.668 HT31 168 51 168 HT32 2HT3 H 0 0 N N N 23.368 -19.411 21.237 1.371 0.138 -8.750 HT32 168 52 168 HT33 3HT3 H 0 0 N N N 21.744 -19.224 21.673 2.661 1.138 -8.040 HT33 168 53 168 HT41 1HT4 H 0 0 N N N 21.792 -16.173 22.232 3.655 0.515 -5.835 HT41 168 54 168 HT42 2HT4 H 0 0 N N N 21.012 -17.377 23.415 3.074 -0.929 -4.973 HT42 168 55 168 HT43 3HT4 H 0 0 N N N 22.139 -16.315 24.054 4.031 -1.107 -6.463 HT43 168 56 168 HT51 1HT5 H 0 0 N N N 24.132 -16.301 21.444 0.554 -1.889 -7.540 HT51 168 57 168 HT52 2HT5 H 0 0 N N N 24.664 -16.409 23.187 2.220 -2.511 -7.458 HT52 168 58 168 HT53 3HT5 H 0 0 N N N 25.158 -17.652 22.119 1.263 -2.333 -5.968 HT53 168 59 # 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 168 C2 C1 SING N N 1 168 C2 H21 SING N N 2 168 C2 H22 SING N N 3 168 C2 H23 SING N N 4 168 C1 O1 DOUB N N 5 168 C1 OP1 SING N N 6 168 OP1 CP2 SING N N 7 168 CP2 CP3 SING N N 8 168 CP2 HP21 SING N N 9 168 CP2 HP22 SING N N 10 168 CP3 NP4 SING N N 11 168 CP3 HP31 SING N N 12 168 CP3 HP32 SING N N 13 168 NP4 CP5 SING N N 14 168 NP4 HP4 SING N N 15 168 CP5 OP5 DOUB N N 16 168 CP5 CP6 SING N N 17 168 CP6 CP7 SING N N 18 168 CP6 HP61 SING N N 19 168 CP6 HP62 SING N N 20 168 CP7 NP8 SING N N 21 168 CP7 HP71 SING N N 22 168 CP7 HP72 SING N N 23 168 NP8 CP9 SING N N 24 168 NP8 HP8 SING N N 25 168 CP9 OP9 DOUB N N 26 168 CP9 CPA SING N N 27 168 CPA OPA SING N N 28 168 CPA CPB SING N N 29 168 CPA HPA SING N N 30 168 OPA HPA0 SING N N 31 168 CPB CPD SING N N 32 168 CPB CPE SING N N 33 168 CPB CPC SING N N 34 168 CPD HPD1 SING N N 35 168 CPD HPD2 SING N N 36 168 CPD HPD3 SING N N 37 168 CPE HPE1 SING N N 38 168 CPE HPE2 SING N N 39 168 CPE HPE3 SING N N 40 168 CPC OA6 SING N N 41 168 CPC HPC1 SING N N 42 168 CPC HPC2 SING N N 43 168 OA6 CT1 SING N N 44 168 CT1 OT1 DOUB N N 45 168 CT1 CT2 SING N N 46 168 CT2 CT3 SING N N 47 168 CT2 CT4 SING N N 48 168 CT2 CT5 SING N N 49 168 CT3 HT31 SING N N 50 168 CT3 HT32 SING N N 51 168 CT3 HT33 SING N N 52 168 CT4 HT41 SING N N 53 168 CT4 HT42 SING N N 54 168 CT4 HT43 SING N N 55 168 CT5 HT51 SING N N 56 168 CT5 HT52 SING N N 57 168 CT5 HT53 SING N N 58 # 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 168 SMILES ACDLabs 10.04 "O=C(NCCC(=O)NCCOC(=O)C)C(O)C(COC(=O)C(C)(C)C)(C)C" 168 SMILES_CANONICAL CACTVS 3.341 "CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C" 168 SMILES CACTVS 3.341 "CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC(=O)C(C)(C)C" 168 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O" 168 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O" 168 InChI InChI 1.03 "InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1" 168 InChIKey InChI 1.03 MILJVOHYMMUVQM-AWEZNQCLSA-N # 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 168 "SYSTEMATIC NAME" ACDLabs 10.04 "(3R)-4-[(3-{[2-(acetyloxy)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate" 168 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R)-4-[[3-(2-acetyloxyethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] 2,2-dimethylpropanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 168 "Create component" 2003-03-28 RCSB 168 "Modify descriptor" 2011-06-04 RCSB #