data_9E9
#

_chem_comp.id                                   9E9
_chem_comp.name                                 "5-chloro thiophene-2-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H3 Cl O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-chloranylthiophene-2-carboxylic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-21
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       162.594
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9E9
_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       5ZJA
_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
9E9  C1   C1   C   0  1  N  N  N  142.112  31.863  43.450  -2.457  -0.003   0.002  C1   9E9   1  
9E9  C2   C2   C   0  1  Y  N  N  142.753  32.802  42.751  -1.016   0.245  -0.002  C2   9E9   2  
9E9  C5   C3   C   0  1  Y  N  N  143.954  34.090  41.139   1.467   0.184   0.001  C5   9E9   3  
9E9  C6   C4   C   0  1  Y  N  N  143.607  34.804  42.217   0.949   1.421  -0.004  C6   9E9   4  
9E9  C7   C5   C   0  1  Y  N  N  142.925  34.077  43.128  -0.423   1.478  -0.000  C7   9E9   5  
9E9  O8   O1   O   0  1  N  N  N  142.023  30.699  42.994  -3.236   0.932   0.002  O8   9E9   6  
9E9  O9   O2   O   0  1  N  N  N  141.581  32.147  44.549  -2.924  -1.269  -0.000  O9   9E9   7  
9E9  S1   S1   S   0  1  Y  N  N  143.439  32.564  41.278   0.232  -0.994  -0.002  S1   9E9   8  
9E9  CL1  CL1  CL  0  0  N  N  N  144.831  34.703  39.788   3.166  -0.172   0.002  CL1  9E9   9  
9E9  H6   H1   H   0  1  N  N  N  143.847  35.849  42.344   1.566   2.307  -0.004  H6   9E9  10  
9E9  H7   H2   H   0  1  N  N  N  142.558  34.480  44.060  -0.979   2.404   0.004  H7   9E9  11  
9E9  H1   H3   H   0  1  N  N  N  141.154  31.376  44.904  -3.889  -1.332   0.003  H1   9E9  12  
#   #
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
9E9  CL1  C5  SING  N  N   1  
9E9  C5   S1  SING  Y  N   2  
9E9  C5   C6  DOUB  Y  N   3  
9E9  S1   C2  SING  Y  N   4  
9E9  C6   C7  SING  Y  N   5  
9E9  C2   C7  DOUB  Y  N   6  
9E9  C2   C1  SING  N  N   7  
9E9  O8   C1  DOUB  N  N   8  
9E9  C1   O9  SING  N  N   9  
9E9  C6   H6  SING  N  N  10  
9E9  C7   H7  SING  N  N  11  
9E9  O9   H1  SING  N  N  12  
#   #
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
9E9  InChI             InChI                 1.03   "InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)"  
9E9  InChIKey          InChI                 1.03   QZLSBOVWPHXCLT-UHFFFAOYSA-N  
9E9  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1sc(Cl)cc1"  
9E9  SMILES            CACTVS                3.385  "OC(=O)c1sc(Cl)cc1"  
9E9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1cc(sc1C(=O)O)Cl"  
9E9  SMILES            "OpenEye OEToolkits"  2.0.6  "c1cc(sc1C(=O)O)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          9E9
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "5-chloranylthiophene-2-carboxylic 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
9E9  "Create component"  2018-03-21  RCSB  
9E9  "Modify synonyms"   2018-03-30  RCSB  
9E9  "Initial release"   2018-10-10  RCSB  
9E9  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     9E9
_pdbx_chem_comp_synonyms.name        "5-chloranylthiophene-2-carboxylic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
