data_PAU
# 
_chem_comp.id                                    PAU 
_chem_comp.name                                  "PANTOTHENOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H17 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ALA 
_chem_comp.pdbx_synonyms                         "N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-26 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        219.235 
_chem_comp.one_letter_code                       A 
_chem_comp.three_letter_code                     PAU 
_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 
PAU O2    O2  O 0 1 N N N 56.348 4.590 8.579 -1.876 -1.480 3.087  O2    PAU 1  
PAU C1    C1  C 0 1 N N N 54.223 4.059 7.348 -0.454 0.377  2.481  C1    PAU 2  
PAU C2    C2  C 0 1 N N N 55.369 3.586 8.340 -0.611 -1.144 2.513  C2    PAU 3  
PAU C3    C3  C 0 1 N N N 54.917 4.582 6.020 -1.575 0.988  1.639  C3    PAU 4  
PAU C4    C4  C 0 1 N N N 53.392 2.827 7.101 -0.529 0.927  3.907  C4    PAU 5  
PAU C5    C5  C 0 1 N N R 53.315 5.326 7.978 0.900  0.736  1.867  C5    PAU 6  
PAU "O5'" O5* O 0 1 N N N 54.134 6.543 7.994 1.948  0.283  2.726  "O5'" PAU 7  
PAU C6    C6  C 0 1 N N N 52.015 5.667 7.107 1.032  0.073  0.520  C6    PAU 8  
PAU "O6'" O6* O 0 1 N N N 52.120 6.543 6.102 1.805  -0.848 0.372  "O6'" PAU 9  
PAU N     N   N 0 1 N N N 50.875 5.059 7.378 0.292  0.506  -0.519 N     PAU 10 
PAU C8    C8  C 0 1 N N N 49.639 5.224 6.563 0.478  -0.084 -1.847 C8    PAU 11 
PAU C9    C9  C 0 1 N N N 48.548 6.048 7.304 -0.477 0.580  -2.839 C9    PAU 12 
PAU C     C   C 0 1 N N N 49.112 7.350 7.917 -0.285 -0.026 -4.205 C     PAU 13 
PAU OXT   OXT O 0 1 N Y N 49.651 7.394 9.129 -1.023 0.403  -5.240 OXT   PAU 14 
PAU O     O   O 0 1 N N N 49.009 8.411 7.131 0.532  -0.900 -4.368 O     PAU 15 
PAU HO    HO  H 0 1 N N N 57.033 4.307 9.172 -1.935 -2.445 3.088  HO    PAU 16 
PAU H21   1H2 H 0 1 N N N 55.844 2.644 7.978 -0.558 -1.536 1.497  H21   PAU 17 
PAU H22   2H2 H 0 1 N N N 54.937 3.215 9.298 0.186  -1.580 3.113  H22   PAU 18 
PAU H31   1H3 H 0 1 N N N 54.112 4.914 5.323 -1.599 0.506  0.661  H31   PAU 19 
PAU H32   2H3 H 0 1 N N N 55.677 5.374 6.212 -2.530 0.839  2.141  H32   PAU 20 
PAU H33   3H3 H 0 1 N N N 55.600 3.828 5.563 -1.393 2.056  1.513  H33   PAU 21 
PAU H41   1H4 H 0 1 N N N 52.587 3.159 6.404 0.308  0.544  4.489  H41   PAU 22 
PAU H42   2H4 H 0 1 N N N 53.977 1.952 6.731 -0.485 2.016  3.879  H42   PAU 23 
PAU H43   3H4 H 0 1 N N N 53.013 2.342 8.031 -1.465 0.613  4.368  H43   PAU 24 
PAU H5    H5  H 0 1 N N N 52.993 5.002 8.995 0.969  1.818  1.748  H5    PAU 25 
PAU "H5'" H5* H 0 1 N N N 53.620 7.258 8.350 1.850  -0.675 2.804  "H5'" PAU 26 
PAU H     H   H 0 1 N N N 50.948 4.469 8.206 -0.364 1.207  -0.388 H     PAU 27 
PAU H81   1H8 H 0 1 N N N 49.870 5.667 5.566 1.506  0.072  -2.173 H81   PAU 28 
PAU H82   2H8 H 0 1 N N N 49.241 4.236 6.230 0.270  -1.153 -1.802 H82   PAU 29 
PAU H91   1H9 H 0 1 N N N 47.680 6.260 6.636 -1.506 0.423  -2.513 H91   PAU 30 
PAU H92   2H9 H 0 1 N N N 48.031 5.430 8.075 -0.270 1.649  -2.884 H92   PAU 31 
PAU HXT   HXT H 0 1 N Y N 49.997 8.194 9.505 -0.900 0.014  -6.117 HXT   PAU 32 
# 
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 
PAU O2    C2    SING N N 1  
PAU O2    HO    SING N N 2  
PAU C1    C2    SING N N 3  
PAU C1    C3    SING N N 4  
PAU C1    C4    SING N N 5  
PAU C1    C5    SING N N 6  
PAU C2    H21   SING N N 7  
PAU C2    H22   SING N N 8  
PAU C3    H31   SING N N 9  
PAU C3    H32   SING N N 10 
PAU C3    H33   SING N N 11 
PAU C4    H41   SING N N 12 
PAU C4    H42   SING N N 13 
PAU C4    H43   SING N N 14 
PAU C5    "O5'" SING N N 15 
PAU C5    C6    SING N N 16 
PAU C5    H5    SING N N 17 
PAU "O5'" "H5'" SING N N 18 
PAU C6    "O6'" DOUB N N 19 
PAU C6    N     SING N N 20 
PAU N     C8    SING N N 21 
PAU N     H     SING N N 22 
PAU C8    C9    SING N N 23 
PAU C8    H81   SING N N 24 
PAU C8    H82   SING N N 25 
PAU C9    C     SING N N 26 
PAU C9    H91   SING N N 27 
PAU C9    H92   SING N N 28 
PAU C     OXT   SING N N 29 
PAU C     O     DOUB N N 30 
PAU OXT   HXT   SING N N 31 
# 
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 
PAU SMILES           ACDLabs              10.04 "O=C(NCCC(=O)O)C(O)C(C)(C)CO"                                                                                        
PAU InChI            InChI                1.02b "InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H" 
PAU InChIKey         InChI                1.02b GHOKWGTUZJEAQD-NMAXEMPDDV                                                                                            
PAU SMILES_CANONICAL CACTVS               3.341 "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O"                                                                                   
PAU SMILES           CACTVS               3.341 "CC(C)(CO)[CH](O)C(=O)NCCC(O)=O"                                                                                     
PAU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O"                                                                                    
PAU SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)(CO)C(C(=O)NCCC(=O)O)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 
PAU "SYSTEMATIC NAME" ACDLabs              10.04 "N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine"          
PAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoic acid" 
# 
