data_LEA
#

_chem_comp.id                                   LEA
_chem_comp.name                                 "PENTANOIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H10 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "VALERIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    1999-07-08
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        PEI
_chem_comp.formula_weight                       102.132
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LEA
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1B4K
_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
LEA  C2   C2   C  0  1  N  N  N  115.869  32.376  -22.120  -1.576  -0.048  -0.001  C2   LEA   1  
LEA  O2   O2   O  0  1  N  N  N  114.750  32.314  -21.594  -2.760   0.585  -0.000  O2   LEA   2  
LEA  C3   C3   C  0  1  N  N  N  116.375  33.129  -23.332  -0.296   0.748   0.001  C3   LEA   3  
LEA  C4   C4   C  0  1  N  N  N  115.817  34.406  -24.015   0.899  -0.207  -0.001  C4   LEA   4  
LEA  C5   C5   C  0  1  N  N  N  116.906  35.046  -24.984   2.198   0.601   0.001  C5   LEA   5  
LEA  C6   C6   C  0  1  N  N  N  116.544  35.441  -26.318   3.393  -0.355  -0.001  C6   LEA   6  
LEA  O1   O1   O  0  1  N  N  N  116.791  31.519  -21.692  -1.536  -1.255   0.001  O1   LEA   7  
LEA  HO2  HO2  H  0  1  N  N  N  114.745  31.626  -20.939  -3.553   0.032  -0.002  HO2  LEA   8  
LEA  H31  H31  H  0  1  N  N  N  117.410  33.394  -23.071  -0.259   1.378  -0.888  H31  LEA   9  
LEA  H32  H32  H  0  1  N  N  N  116.380  32.376  -24.134  -0.259   1.375   0.892  H32  LEA  10  
LEA  H41  H41  H  0  1  N  N  N  114.924  34.142  -24.600   0.862  -0.837   0.888  H41  LEA  11  
LEA  H42  H42  H  0  1  N  N  N  115.545  35.140  -23.242   0.862  -0.834  -0.892  H42  LEA  12  
LEA  H51  H51  H  0  1  N  N  N  117.288  35.946  -24.480   2.236   1.231  -0.888  H51  LEA  13  
LEA  H52  H52  H  0  1  N  N  N  117.716  34.308  -25.081   2.235   1.227   0.892  H52  LEA  14  
LEA  H61  H61  H  0  1  N  N  N  117.424  35.858  -26.829   3.356  -0.985   0.888  H61  LEA  15  
LEA  H62  H62  H  0  1  N  N  N  116.179  34.565  -26.874   3.356  -0.981  -0.892  H62  LEA  16  
LEA  H63  H63  H  0  1  N  N  N  115.751  36.202  -26.272   4.319   0.221   0.001  H63  LEA  17  
#   #
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
LEA  C2  O2   SING  N  N   1  
LEA  C2  C3   SING  N  N   2  
LEA  C2  O1   DOUB  N  N   3  
LEA  O2  HO2  SING  N  N   4  
LEA  C3  C4   SING  N  N   5  
LEA  C3  H31  SING  N  N   6  
LEA  C3  H32  SING  N  N   7  
LEA  C4  C5   SING  N  N   8  
LEA  C4  H41  SING  N  N   9  
LEA  C4  H42  SING  N  N  10  
LEA  C5  C6   SING  N  N  11  
LEA  C5  H51  SING  N  N  12  
LEA  C5  H52  SING  N  N  13  
LEA  C6  H61  SING  N  N  14  
LEA  C6  H62  SING  N  N  15  
LEA  C6  H63  SING  N  N  16  
#   #
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
LEA  SMILES            ACDLabs               12.01  "O=C(O)CCCC"  
LEA  InChI             InChI                 1.03   "InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)"  
LEA  InChIKey          InChI                 1.03   NQPDZGIKBAWPEJ-UHFFFAOYSA-N  
LEA  SMILES_CANONICAL  CACTVS                3.370  "CCCCC(O)=O"  
LEA  SMILES            CACTVS                3.370  "CCCCC(O)=O"  
LEA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "CCCCC(=O)O"  
LEA  SMILES            "OpenEye OEToolkits"  1.7.6  "CCCCC(=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
LEA  "SYSTEMATIC NAME"  ACDLabs               12.01  "pentanoic acid"  
LEA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "pentanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LEA  "Create component"   1999-07-08  RCSB  
LEA  "Modify descriptor"  2011-06-04  RCSB  
LEA  "Modify name"        2011-12-22  RCSB  
LEA  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     LEA
_pdbx_chem_comp_synonyms.name        "VALERIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##