data_OPI
# 
_chem_comp.id                                    OPI 
_chem_comp.name                                  "PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H30 N2 O6" 
_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                    2008-12-05 
_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                        346.419 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OPI 
_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        ? 
_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 
OPI OP1  OP1  O 0 1 N N N 25.522 -17.970 13.406 8.007  1.013  1.223  OP1  OPI 1  
OPI CP2  CP2  C 0 1 N N N 26.118 -18.762 14.437 7.418  2.048  0.433  CP2  OPI 2  
OPI CP3  CP3  C 0 1 N N N 26.777 -17.961 15.550 6.399  1.436  -0.531 CP3  OPI 3  
OPI NP4  NP4  N 0 1 N N N 26.672 -18.688 16.807 5.293  0.854  0.233  NP4  OPI 4  
OPI CP5  CP5  C 0 1 N N N 25.792 -18.396 17.755 4.271  0.256  -0.410 CP5  OPI 5  
OPI OP5  OP5  O 0 1 N N N 24.956 -17.505 17.687 4.268  0.198  -1.621 OP5  OPI 6  
OPI CP6  CP6  C 0 1 N N N 25.853 -19.291 18.954 3.133  -0.343 0.376  CP6  OPI 7  
OPI CP7  CP7  C 0 1 N N N 27.060 -19.019 19.851 2.114  -0.954 -0.587 CP7  OPI 8  
OPI NP8  NP8  N 0 1 N N N 26.911 -19.939 20.963 1.007  -1.536 0.177  NP8  OPI 9  
OPI CP9  CP9  C 0 1 N N N 27.732 -20.123 22.004 -0.014 -2.135 -0.467 CP9  OPI 10 
OPI OP9  OP9  O 0 1 N N N 28.792 -19.528 22.202 -0.029 -2.173 -1.679 OP9  OPI 11 
OPI CPA  CPA  C 0 1 N N R 27.218 -21.188 22.953 -1.139 -2.757 0.320  CPA  OPI 12 
OPI OPA  OPA  O 0 1 N N N 26.473 -22.148 22.168 -1.913 -3.597 -0.538 OPA  OPI 13 
OPI CPB  CPB  C 0 1 N N N 26.339 -20.658 24.122 -2.031 -1.654 0.894  CPB  OPI 14 
OPI CPD  CPD  C 0 1 N N N 25.308 -21.725 24.512 -1.238 -0.838 1.917  CPD  OPI 15 
OPI CPE  CPE  C 0 1 N N N 27.246 -20.383 25.322 -3.246 -2.285 1.577  CPE  OPI 16 
OPI CPC  CPC  C 0 1 N N N 25.599 -19.373 23.713 -2.500 -0.737 -0.237 CPC  OPI 17 
OPI OA6  OA6  O 0 1 N N N 24.546 -18.954 24.616 -3.346 0.309  0.308  OA6  OPI 18 
OPI CT1  CT1  C 0 1 N N N 23.285 -18.780 23.937 -3.876 1.236  -0.505 CT1  OPI 19 
OPI OT1  OT1  O 0 1 N N N 22.340 -19.444 24.381 -3.648 1.200  -1.692 OT1  OPI 20 
OPI CT2  CT2  C 0 1 N N N 23.069 -17.820 22.720 -4.754 2.322  0.060  CT2  OPI 21 
OPI CT3  CT3  C 0 1 N N N 22.646 -18.598 21.479 -5.223 3.240  -1.071 CT3  OPI 22 
OPI CT4  CT4  C 0 1 N N N 21.946 -16.857 23.099 -3.961 3.138  1.083  CT4  OPI 23 
OPI CT5  CT5  C 0 1 N N N 24.286 -16.985 22.311 -5.970 1.692  0.742  CT5  OPI 24 
OPI HP1  HP1  H 0 1 N N N 25.390 -17.084 13.723 8.642  1.441  1.815  HP1  OPI 25 
OPI HP21 1HP2 H 0 0 N N N 26.914 -19.352 13.960 8.196  2.558  -0.136 HP21 OPI 26 
OPI HP22 2HP2 H 0 0 N N N 25.326 -19.377 14.889 6.918  2.763  1.085  HP22 OPI 27 
OPI HP31 1HP3 H 0 0 N N N 26.271 -16.989 15.648 6.881  0.657  -1.123 HP31 OPI 28 
OPI HP32 2HP3 H 0 0 N N N 27.838 -17.803 15.307 6.015  2.211  -1.194 HP32 OPI 29 
OPI HP4  HP4  H 0 1 N N N 27.299 -19.451 16.964 5.296  0.900  1.202  HP4  OPI 30 
OPI HP61 1HP6 H 0 0 N N N 25.943 -20.324 18.588 2.651  0.436  0.968  HP61 OPI 31 
OPI HP62 2HP6 H 0 0 N N N 24.941 -19.133 19.548 3.517  -1.118 1.039  HP62 OPI 32 
OPI HP71 1HP7 H 0 0 N N N 27.099 -17.971 20.184 2.595  -1.733 -1.179 HP71 OPI 33 
OPI HP72 2HP7 H 0 0 N N N 28.002 -19.200 19.312 1.730  -0.179 -1.250 HP72 OPI 34 
OPI HP8  HP8  H 0 1 N N N 26.089 -20.509 20.950 1.010  -1.490 1.145  HP8  OPI 35 
OPI HPA  HPA  H 0 1 N N N 28.093 -21.636 23.446 -0.726 -3.352 1.135  HPA  OPI 36 
OPI HPA0 0HPA H 0 0 N N N 26.310 -21.792 21.303 -2.259 -3.033 -1.244 HPA0 OPI 37 
OPI HPD1 1HPD H 0 0 N N N 24.397 -21.235 24.885 -1.906 -0.139 2.420  HPD1 OPI 38 
OPI HPD2 2HPD H 0 0 N N N 25.727 -22.369 25.299 -0.795 -1.510 2.653  HPD2 OPI 39 
OPI HPD3 3HPD H 0 0 N N N 25.061 -22.336 23.631 -0.449 -0.285 1.408  HPD3 OPI 40 
OPI HPE1 1HPE H 0 0 N N N 27.147 -21.201 26.051 -3.776 -2.917 0.864  HPE1 OPI 41 
OPI HPE2 2HPE H 0 0 N N N 26.952 -19.434 25.793 -2.916 -2.889 2.422  HPE2 OPI 42 
OPI HPE3 3HPE H 0 0 N N N 28.291 -20.317 24.985 -3.913 -1.499 1.931  HPE3 OPI 43 
OPI HPC1 1HPC H 0 0 N N N 25.112 -19.590 22.751 -3.064 -1.318 -0.966 HPC1 OPI 44 
OPI HPC2 2HPC H 0 0 N N N 26.341 -18.562 23.668 -1.634 -0.288 -0.723 HPC2 OPI 45 
OPI HT31 1HT3 H 0 0 N N N 21.681 -19.092 21.667 -4.357 3.689  -1.557 HT31 OPI 46 
OPI HT32 2HT3 H 0 0 N N N 23.407 -19.357 21.245 -5.788 2.658  -1.800 HT32 OPI 47 
OPI HT33 3HT3 H 0 0 N N N 22.544 -17.907 20.629 -5.858 4.025  -0.662 HT33 OPI 48 
OPI HT41 1HT4 H 0 0 N N N 20.974 -17.323 22.880 -4.597 3.924  1.492  HT41 OPI 49 
OPI HT42 2HT4 H 0 0 N N N 22.047 -15.929 22.517 -3.627 2.485  1.889  HT42 OPI 50 
OPI HT43 3HT4 H 0 0 N N N 22.008 -16.625 24.173 -3.095 3.588  0.597  HT43 OPI 51 
OPI HT51 1HT5 H 0 0 N N N 25.207 -17.538 22.549 -6.534 1.110  0.014  HT51 OPI 52 
OPI HT52 2HT5 H 0 0 N N N 24.278 -16.032 22.861 -5.635 1.038  1.548  HT52 OPI 53 
OPI HT53 3HT5 H 0 0 N N N 24.247 -16.785 21.230 -6.605 2.477  1.152  HT53 OPI 54 
# 
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 
OPI OP1 CP2  SING N N 1  
OPI OP1 HP1  SING N N 2  
OPI CP2 CP3  SING N N 3  
OPI CP2 HP21 SING N N 4  
OPI CP2 HP22 SING N N 5  
OPI CP3 NP4  SING N N 6  
OPI CP3 HP31 SING N N 7  
OPI CP3 HP32 SING N N 8  
OPI NP4 CP5  SING N N 9  
OPI NP4 HP4  SING N N 10 
OPI CP5 OP5  DOUB N N 11 
OPI CP5 CP6  SING N N 12 
OPI CP6 CP7  SING N N 13 
OPI CP6 HP61 SING N N 14 
OPI CP6 HP62 SING N N 15 
OPI CP7 NP8  SING N N 16 
OPI CP7 HP71 SING N N 17 
OPI CP7 HP72 SING N N 18 
OPI NP8 CP9  SING N N 19 
OPI NP8 HP8  SING N N 20 
OPI CP9 OP9  DOUB N N 21 
OPI CP9 CPA  SING N N 22 
OPI CPA OPA  SING N N 23 
OPI CPA CPB  SING N N 24 
OPI CPA HPA  SING N N 25 
OPI OPA HPA0 SING N N 26 
OPI CPB CPD  SING N N 27 
OPI CPB CPE  SING N N 28 
OPI CPB CPC  SING N N 29 
OPI CPD HPD1 SING N N 30 
OPI CPD HPD2 SING N N 31 
OPI CPD HPD3 SING N N 32 
OPI CPE HPE1 SING N N 33 
OPI CPE HPE2 SING N N 34 
OPI CPE HPE3 SING N N 35 
OPI CPC OA6  SING N N 36 
OPI CPC HPC1 SING N N 37 
OPI CPC HPC2 SING N N 38 
OPI OA6 CT1  SING N N 39 
OPI CT1 OT1  DOUB N N 40 
OPI CT1 CT2  SING N N 41 
OPI CT2 CT3  SING N N 42 
OPI CT2 CT4  SING N N 43 
OPI CT2 CT5  SING N N 44 
OPI CT3 HT31 SING N N 45 
OPI CT3 HT32 SING N N 46 
OPI CT3 HT33 SING N N 47 
OPI CT4 HT41 SING N N 48 
OPI CT4 HT42 SING N N 49 
OPI CT4 HT43 SING N N 50 
OPI CT5 HT51 SING N N 51 
OPI CT5 HT52 SING N N 52 
OPI CT5 HT53 SING N N 53 
# 
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 
OPI SMILES           ACDLabs              10.04 O=C(NCCC(=O)NCCO)C(O)C(COC(=O)C(C)(C)C)(C)C                                                                                                        
OPI InChI            InChI                1.02b InChI=1/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1/f/h17-18H 
OPI InChIKey         InChI                1.02b BUEKNBNKVUKNIB-DSVPCRQVDE                                                                                                                          
OPI SMILES_CANONICAL CACTVS               3.341 CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO                                                                                                   
OPI SMILES           CACTVS               3.341 CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCO                                                                                                     
OPI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O                                                                                                    
OPI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCO)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 
OPI "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-hydroxy-4-({3-[(2-hydroxyethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl 2,2-dimethylpropanoate"   
OPI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R)-3-hydroxy-4-[[3-(2-hydroxyethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] 2,2-dimethylpropanoate" 
# 
