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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h19-20H 
168 InChIKey         InChI                1.02b MILJVOHYMMUVQM-VOMURDEEDS                                                                                                                                
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                                                                                                        
# 
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" 
# 
