data_QTU
#

_chem_comp.id                                   QTU
_chem_comp.name                                 "3-(thiophen-2-yl)propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H8 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-13
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       156.202
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QTU
_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       7JZO
_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
QTU  CH   C1  C  0  1  N  N  N  14.124  18.229  25.914   2.857  -0.009  -0.095  CH   QTU   1  
QTU  OH   O1  O  0  1  N  N  N  13.020  18.423  26.300   3.148   0.038   1.077  OH   QTU   2  
QTU  C01  C2  C  0  1  N  N  N  15.231  19.279  26.022   1.411  -0.099  -0.509  C01  QTU   3  
QTU  C02  C3  C  0  1  N  N  N  15.297  19.819  27.442   0.523  -0.115   0.737  C02  QTU   4  
QTU  C03  C4  C  0  1  Y  N  N  16.539  17.122  29.692  -2.922  -1.174  -0.240  C03  QTU   5  
QTU  C04  C5  C  0  1  Y  N  N  17.837  17.429  29.262  -3.318   0.094  -0.361  C04  QTU   6  
QTU  C06  C6  C  0  1  Y  N  N  16.108  18.820  28.217  -0.923  -0.205   0.323  C06  QTU   7  
QTU  C07  C7  C  0  1  Y  N  N  15.567  17.908  29.079  -1.601  -1.339   0.140  C07  QTU   8  
QTU  S01  S1  S  0  1  Y  N  N  17.797  18.697  28.120  -1.976   1.169   0.010  S01  QTU   9  
QTU  O1   O2  O  0  1  N  Y  N  14.479  16.965  25.312   3.821   0.024  -1.027  O1   QTU  10  
QTU  H1   H1  H  0  1  N  N  N  16.196  18.820  25.762   1.155   0.762  -1.126  H1   QTU  11  
QTU  H2   H2  H  0  1  N  N  N  15.019  20.105  25.327   1.253  -1.015  -1.079  H2   QTU  12  
QTU  H3   H3  H  0  1  N  N  N  15.786  20.804  27.456   0.779  -0.976   1.355  H3   QTU  13  
QTU  H4   H4  H  0  1  N  N  N  14.286  19.906  27.867   0.681   0.801   1.307  H4   QTU  14  
QTU  H5   H5  H  0  1  N  N  N  16.316  16.357  30.421  -3.583  -2.008  -0.421  H5   QTU  15  
QTU  H6   H6  H  0  1  N  N  N  18.734  16.934  29.604  -4.310   0.413  -0.645  H6   QTU  16  
QTU  H7   H7  H  0  1  N  N  N  14.508  17.808  29.263  -1.154  -2.312   0.277  H7   QTU  17  
QTU  H8   H8  H  0  1  N  N  N  13.719  16.396  25.298   4.734   0.082  -0.713  H8   QTU  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
QTU  CH   C01  SING  N  N   1  
QTU  CH   OH   DOUB  N  N   2  
QTU  C01  C02  SING  N  N   3  
QTU  C02  C06  SING  N  N   4  
QTU  S01  C06  SING  Y  N   5  
QTU  S01  C04  SING  Y  N   6  
QTU  C06  C07  DOUB  Y  N   7  
QTU  C07  C03  SING  Y  N   8  
QTU  C04  C03  DOUB  Y  N   9  
QTU  CH   O1   SING  N  N  10  
QTU  C01  H1   SING  N  N  11  
QTU  C01  H2   SING  N  N  12  
QTU  C02  H3   SING  N  N  13  
QTU  C02  H4   SING  N  N  14  
QTU  C03  H5   SING  N  N  15  
QTU  C04  H6   SING  N  N  16  
QTU  C07  H7   SING  N  N  17  
QTU  O1   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
QTU  SMILES            ACDLabs               12.01  "C(CCc1cccs1)(=O)O"  
QTU  InChI             InChI                 1.03   "InChI=1S/C7H8O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)"  
QTU  InChIKey          InChI                 1.03   MJPVYTKZYZPIQA-UHFFFAOYSA-N  
QTU  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)CCc1sccc1"  
QTU  SMILES            CACTVS                3.385  "OC(=O)CCc1sccc1"  
QTU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(sc1)CCC(=O)O"  
QTU  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(sc1)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
QTU  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(thiophen-2-yl)propanoic acid"  
QTU  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-thiophen-2-ylpropanoic 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
QTU  "Create component"  2020-09-13  RCSB  
QTU  "Initial release"   2021-10-06  RCSB  
##
