data_LOV
# 
_chem_comp.id                                    LOV 
_chem_comp.name                                  "5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METHYL-OCTANOIC ACID" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H25 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        231.332 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     LOV 
_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        2ER7 
_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 
LOV CD1  CD1  C 0 1 N N N 6.157  33.861 17.969 -0.662 0.584  5.334  CD1  LOV 1  
LOV CD2  CD2  C 0 1 N N N 8.050  32.334 17.251 -0.102 -1.599 4.257  CD2  LOV 2  
LOV C1G  C1G  C 0 1 N N N 6.603  32.745 17.049 0.108  -0.085 4.195  C1G  LOV 3  
LOV C1B  C1B  C 0 1 N N N 6.363  33.000 15.554 -0.400 0.445  2.853  C1B  LOV 4  
LOV C1A  C1A  C 0 1 N N S 4.909  33.270 15.159 0.370  -0.223 1.714  C1A  LOV 5  
LOV CS   CS   C 0 1 N N S 4.758  33.770 13.705 -0.138 0.307  0.372  CS   LOV 6  
LOV N    N    N 0 1 N N N 4.124  32.004 15.310 1.801  0.077  1.848  N    LOV 7  
LOV OS   OS   O 0 1 N N N 5.375  32.886 12.812 0.057  1.721  0.314  OS   LOV 8  
LOV CT   CT   C 0 1 N N N 3.250  33.886 13.347 0.632  -0.362 -0.766 CT   LOV 9  
LOV CA   CA   C 0 1 N N S 3.001  34.992 12.323 0.123  0.168  -2.108 CA   LOV 10 
LOV CB   CB   C 0 1 N N N 1.671  34.793 11.578 0.894  -0.501 -3.247 CB   LOV 11 
LOV CG1  CG1  C 0 1 N N N 0.507  34.478 12.566 0.384  0.029  -4.588 CG1  LOV 12 
LOV CG2  CG2  C 0 1 N N N 1.748  33.655 10.574 2.385  -0.187 -3.107 CG2  LOV 13 
LOV C    C    C 0 1 N N N 2.985  36.334 13.019 -1.345 -0.140 -2.245 C    LOV 14 
LOV O    O    O 0 1 N N N 2.557  36.461 14.171 -1.925 -0.725 -1.361 O    LOV 15 
LOV OXT  OXT  O 0 1 N Y N 3.432  37.321 12.285 -2.009 0.233  -3.350 OXT  LOV 16 
LOV HD11 1HD1 H 0 0 N N N 5.094  34.162 17.820 -1.724 0.361  5.234  HD11 LOV 17 
LOV HD12 2HD1 H 0 0 N N N 6.345  33.592 19.034 -0.299 0.206  6.290  HD12 LOV 18 
LOV HD13 3HD1 H 0 0 N N N 6.833  34.742 17.876 -0.512 1.663  5.290  HD13 LOV 19 
LOV HD21 1HD2 H 0 0 N N N 8.378  31.511 16.573 -1.164 -1.822 4.157  HD21 LOV 20 
LOV HD22 2HD2 H 0 0 N N N 8.726  33.215 17.158 0.447  -2.076 3.445  HD22 LOV 21 
LOV HD23 3HD2 H 0 0 N N N 8.238  32.065 18.316 0.260  -1.977 5.213  HD23 LOV 22 
LOV H1G  H1G  H 0 1 N N N 5.936  31.906 17.357 1.170  0.138  4.294  H1G  LOV 23 
LOV H1B1 1H1B H 0 0 N N N 7.016  33.830 15.198 -1.462 0.222  2.754  H1B1 LOV 24 
LOV H1B2 2H1B H 0 0 N N N 6.772  32.155 14.951 -0.250 1.524  2.809  H1B2 LOV 25 
LOV H1A  H1A  H 0 1 N N N 4.530  34.075 15.830 0.220  -1.302 1.758  H1A  LOV 26 
LOV HS1  1HS  H 0 1 N N N 5.247  34.768 13.622 -1.201 0.083  0.273  HS1  LOV 27 
LOV H    1HN  H 0 1 N N N 3.155  32.183 15.046 1.892  1.081  1.802  H    LOV 28 
LOV H2   2HN  H 0 1 N Y N 4.205  31.604 16.244 2.069  -0.194 2.782  H2   LOV 29 
LOV HOS  HOS  H 0 1 N N N 5.282  33.193 11.917 1.008  1.875  0.406  HOS  LOV 30 
LOV HT1  1HT  H 0 1 N N N 2.836  32.909 13.001 1.694  -0.138 -0.666 HT1  LOV 31 
LOV HT2  2HT  H 0 1 N N N 2.623  34.025 14.258 0.482  -1.441 -0.722 HT2  LOV 32 
LOV HA   HA   H 0 1 N N N 3.826  34.952 11.574 0.273  1.247  -2.152 HA   LOV 33 
LOV HB   HB   H 0 1 N N N 1.473  35.751 11.044 0.744  -1.579 -3.202 HB   LOV 34 
LOV HG11 1HG1 H 0 0 N N N -0.457 34.333 12.025 0.934  -0.447 -5.400 HG11 LOV 35 
LOV HG12 2HG1 H 0 0 N N N 0.746  33.603 13.214 -0.677 -0.193 -4.688 HG12 LOV 36 
LOV HG13 3HG1 H 0 0 N N N 0.419  35.259 13.356 0.535  1.108  -4.633 HG13 LOV 37 
LOV HG21 1HG2 H 0 0 N N N 0.783  33.510 10.033 2.535  0.891  -3.152 HG21 LOV 38 
LOV HG22 2HG2 H 0 0 N N N 2.593  33.799 9.861  2.747  -0.565 -2.151 HG22 LOV 39 
LOV HG23 3HG2 H 0 0 N N N 2.086  32.709 11.058 2.934  -0.664 -3.919 HG23 LOV 40 
LOV HXT  HXT  H 0 1 N Y N 3.421  38.164 12.722 -2.951 0.035  -3.439 HXT  LOV 41 
# 
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 
LOV CD1 C1G  SING N N 1  
LOV CD1 HD11 SING N N 2  
LOV CD1 HD12 SING N N 3  
LOV CD1 HD13 SING N N 4  
LOV CD2 C1G  SING N N 5  
LOV CD2 HD21 SING N N 6  
LOV CD2 HD22 SING N N 7  
LOV CD2 HD23 SING N N 8  
LOV C1G C1B  SING N N 9  
LOV C1G H1G  SING N N 10 
LOV C1B C1A  SING N N 11 
LOV C1B H1B1 SING N N 12 
LOV C1B H1B2 SING N N 13 
LOV C1A CS   SING N N 14 
LOV C1A N    SING N N 15 
LOV C1A H1A  SING N N 16 
LOV CS  OS   SING N N 17 
LOV CS  CT   SING N N 18 
LOV CS  HS1  SING N N 19 
LOV N   H    SING N N 20 
LOV N   H2   SING N N 21 
LOV OS  HOS  SING N N 22 
LOV CT  CA   SING N N 23 
LOV CT  HT1  SING N N 24 
LOV CT  HT2  SING N N 25 
LOV CA  CB   SING N N 26 
LOV CA  C    SING N N 27 
LOV CA  HA   SING N N 28 
LOV CB  CG1  SING N N 29 
LOV CB  CG2  SING N N 30 
LOV CB  HB   SING N N 31 
LOV CG1 HG11 SING N N 32 
LOV CG1 HG12 SING N N 33 
LOV CG1 HG13 SING N N 34 
LOV CG2 HG21 SING N N 35 
LOV CG2 HG22 SING N N 36 
LOV CG2 HG23 SING N N 37 
LOV C   O    DOUB N N 38 
LOV C   OXT  SING N N 39 
LOV OXT HXT  SING N N 40 
# 
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 
LOV SMILES           ACDLabs              10.04 "O=C(O)C(C(C)C)CC(O)C(N)CC(C)C"                                                                                         
LOV InChI            InChI                1.02b "InChI=1/C12H25NO3/c1-7(2)5-10(13)11(14)6-9(8(3)4)12(15)16/h7-11,14H,5-6,13H2,1-4H3,(H,15,16)/t9-,10-,11-/m0/s1/f/h15H" 
LOV InChIKey         InChI                1.02b MDQDVSMXVRRCRT-MPWMFAKZDA                                                                                               
LOV SMILES_CANONICAL CACTVS               3.341 "CC(C)C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(O)=O"                                                                           
LOV SMILES           CACTVS               3.341 "CC(C)C[CH](N)[CH](O)C[CH](C(C)C)C(O)=O"                                                                                
LOV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)O)O)N"                                                                           
LOV SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(CC(C(C)C)C(=O)O)O)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 
LOV "SYSTEMATIC NAME" ACDLabs              10.04 "(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-2-(1-methylethyl)octanoic acid" 
LOV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-2-propan-2-yl-octanoic acid"    
# 
