data_6O5
#

_chem_comp.id                                   6O5
_chem_comp.name                                 "3-(furan-2-yl)propanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MB605
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-07-21
_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                        ?
_chem_comp.formula_weight                       140.137
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6O5
_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       5CP9
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
6O5  CAE  C1  C  0  1  Y  N  N  -2.695  28.476  -11.007   1.956   0.689  -0.904  CAE  6O5   1  
6O5  CAC  C2  C  0  1  Y  N  N  -2.259  27.228  -10.857   3.243   0.126  -0.743  CAC  6O5   2  
6O5  CAD  C3  C  0  1  Y  N  N  -3.306  26.420  -10.707   3.209  -0.608   0.384  CAD  6O5   3  
6O5  OAH  O1  O  0  1  Y  N  N  -4.444  27.179  -10.759   1.977  -0.518   0.912  OAH  6O5   4  
6O5  CAJ  C4  C  0  1  Y  N  N  -4.020  28.458  -10.950   1.213   0.267   0.135  CAJ  6O5   5  
6O5  CAG  C5  C  0  1  N  N  N  -4.975  29.633  -11.072  -0.232   0.615   0.384  CAG  6O5   6  
6O5  CAF  C6  C  0  1  N  N  N  -5.697  29.594  -12.411  -1.130  -0.421  -0.294  CAF  6O5   7  
6O5  CAI  C7  C  0  1  N  N  N  -5.658  30.971  -13.069  -2.575  -0.073  -0.045  CAI  6O5   8  
6O5  OAB  O2  O  0  1  N  N  N  -6.612  31.737  -12.817  -3.549  -0.847  -0.549  OAB  6O5   9  
6O5  OAA  O3  O  0  1  N  N  N  -4.673  31.222  -13.801  -2.857   0.904   0.608  OAA  6O5  10  
6O5  H1   H1  H  0  1  N  N  N  -2.078  29.351  -11.150   1.634   1.339  -1.704  H1   6O5  11  
6O5  H2   H2  H  0  1  N  N  N  -1.224  26.921  -10.857   4.090   0.258  -1.399  H2   6O5  12  
6O5  H3   H3  H  0  1  N  N  N  -3.265  25.350  -10.568   4.033  -1.173   0.795  H3   6O5  13  
6O5  H4   H4  H  0  1  N  N  N  -4.407  30.571  -10.994  -0.425   0.617   1.457  H4   6O5  14  
6O5  H5   H5  H  0  1  N  N  N  -5.715  29.584  -10.260  -0.443   1.603  -0.025  H5   6O5  15  
6O5  H6   H6  H  0  1  N  N  N  -6.744  29.297  -12.251  -0.937  -0.423  -1.367  H6   6O5  16  
6O5  H7   H7  H  0  1  N  N  N  -5.205  28.863  -13.069  -0.919  -1.409   0.115  H7   6O5  17  
6O5  H8   H8  H  0  1  N  N  N  -6.485  32.562  -13.271  -4.460  -0.584  -0.363  H8   6O5  18  
#   #
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
6O5  OAA  CAI  DOUB  N  N   1  
6O5  CAI  OAB  SING  N  N   2  
6O5  CAI  CAF  SING  N  N   3  
6O5  CAF  CAG  SING  N  N   4  
6O5  CAG  CAJ  SING  N  N   5  
6O5  CAE  CAJ  DOUB  Y  N   6  
6O5  CAE  CAC  SING  Y  N   7  
6O5  CAJ  OAH  SING  Y  N   8  
6O5  CAC  CAD  DOUB  Y  N   9  
6O5  OAH  CAD  SING  Y  N  10  
6O5  CAE  H1   SING  N  N  11  
6O5  CAC  H2   SING  N  N  12  
6O5  CAD  H3   SING  N  N  13  
6O5  CAG  H4   SING  N  N  14  
6O5  CAG  H5   SING  N  N  15  
6O5  CAF  H6   SING  N  N  16  
6O5  CAF  H7   SING  N  N  17  
6O5  OAB  H8   SING  N  N  18  
#   #
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
6O5  SMILES            ACDLabs               12.01  "c1c(occ1)CCC(O)=O"  
6O5  InChI             InChI                 1.03   "InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)"  
6O5  InChIKey          InChI                 1.03   XLTJXJJMUFDQEZ-UHFFFAOYSA-N  
6O5  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CCc1occc1"  
6O5  SMILES            CACTVS                3.385  "OC(=O)CCc1occc1"  
6O5  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "c1cc(oc1)CCC(=O)O"  
6O5  SMILES            "OpenEye OEToolkits"  1.9.2  "c1cc(oc1)CCC(=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
6O5  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(furan-2-yl)propanoic acid"  
6O5  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "3-(furan-2-yl)propanoic 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
6O5  "Create component"  2015-07-21  EBI   
6O5  "Initial release"   2015-08-12  RCSB  
6O5  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6O5
_pdbx_chem_comp_synonyms.name        MB605
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##