data_9E0
#

_chem_comp.id                                   9E0
_chem_comp.name                                 "(5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H11 N O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-03-21
_chem_comp.pdbx_modified_date                   2021-07-16
_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                       233.286
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9E0
_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       5ZIV
_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
9E0  C01  C1   C  0  1  Y  N  N   -8.378  -27.838  -10.166   3.249   1.737   0.110  C01  9E0   1  
9E0  C02  C2   C  0  1  Y  N  N   -7.663  -27.147  -11.172   1.916   2.134  -0.000  C02  9E0   2  
9E0  C03  C3   C  0  1  Y  N  N   -9.538  -27.296   -9.568   3.619   0.408   0.168  C03  9E0   3  
9E0  C04  C4   C  0  1  Y  N  N   -9.954  -26.044   -9.985   2.647  -0.590   0.126  C04  9E0   4  
9E0  C05  C5   C  0  1  Y  N  N   -8.166  -25.773  -11.600   0.943   1.171  -0.051  C05  9E0   5  
9E0  C06  C6   C  0  1  Y  N  N   -9.194  -25.321  -11.064   1.323  -0.180   0.024  C06  9E0   6  
9E0  C07  C7   C  0  1  Y  N  N   -9.877  -24.020  -11.187   0.475  -1.380  -0.000  C07  9E0   7  
9E0  C08  C8   C  0  1  Y  N  N  -11.261  -24.240  -10.719   1.307  -2.412   0.097  C08  9E0   8  
9E0  C09  C9   C  0  1  N  N  R   -8.005  -23.182  -12.397  -1.515   0.001   0.557  C09  9E0   9  
9E0  C10  C10  C  0  1  N  N  S   -9.526  -23.170  -12.448  -1.023  -1.285  -0.114  C10  9E0  10  
9E0  C11  C11  C  0  1  N  N  N   -7.460  -22.134  -13.334  -3.015   0.077   0.436  C11  9E0  11  
9E0  C12  C12  C  0  1  N  N  N  -10.014  -23.662  -13.791  -1.415  -1.268  -1.593  C12  9E0  12  
9E0  N01  N1   N  0  1  Y  N  N  -11.128  -25.146   -9.567   2.612  -1.965   0.157  N01  9E0  13  
9E0  O01  O1   O  0  1  N  N  N   -6.682  -22.522  -14.233  -3.715  -0.498   1.235  O01  9E0  14  
9E0  O02  O2   O  0  1  N  N  N   -7.773  -20.917  -13.186  -3.573   0.782  -0.561  O02  9E0  15  
9E0  S01  S1   S  0  1  N  N  N   -7.329  -24.820  -12.868  -0.785   1.479  -0.196  S01  9E0  16  
9E0  H1   H1   H  0  1  N  N  N   -8.027  -28.808   -9.846   4.018   2.494   0.146  H1   9E0  17  
9E0  H2   H2   H  0  1  N  N  N   -6.784  -27.581  -11.625   1.657   3.181  -0.044  H2   9E0  18  
9E0  H3   H3   H  0  1  N  N  N  -10.082  -27.841   -8.811   4.663   0.141   0.247  H3   9E0  19  
9E0  H5   H5   H  0  1  N  N  N  -12.170  -23.827  -11.131   1.007  -3.449   0.107  H5   9E0  20  
9E0  H7   H7   H  0  1  N  N  N   -7.662  -22.987  -11.370  -1.244  -0.022   1.612  H7   9E0  21  
9E0  H8   H8   H  0  1  N  N  N   -9.883  -22.142  -12.288  -1.483  -2.145   0.371  H8   9E0  22  
9E0  H9   H9   H  0  1  N  N  N  -11.114  -23.647  -13.810  -0.970  -0.398  -2.077  H9   9E0  23  
9E0  H10  H10  H  0  1  N  N  N   -9.624  -23.008  -14.585  -1.053  -2.176  -2.075  H10  9E0  24  
9E0  H11  H11  H  0  1  N  N  N   -9.659  -24.690  -13.956  -2.500  -1.218  -1.681  H11  9E0  25  
9E0  H12  H12  H  0  1  N  N  N  -11.666  -25.171   -8.725   3.391  -2.538   0.221  H12  9E0  26  
9E0  H13  H13  H  0  1  N  N  N   -7.332  -20.394  -13.845  -4.539   0.802  -0.597  H13  9E0  27  
#   #
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
9E0  O01  C11  DOUB  N  N   1  
9E0  C12  C10  SING  N  N   2  
9E0  C11  O02  SING  N  N   3  
9E0  C11  C09  SING  N  N   4  
9E0  S01  C09  SING  N  N   5  
9E0  S01  C05  SING  N  N   6  
9E0  C10  C09  SING  N  N   7  
9E0  C10  C07  SING  N  N   8  
9E0  C05  C02  DOUB  Y  N   9  
9E0  C05  C06  SING  Y  N  10  
9E0  C07  C06  SING  Y  N  11  
9E0  C07  C08  DOUB  Y  N  12  
9E0  C02  C01  SING  Y  N  13  
9E0  C06  C04  DOUB  Y  N  14  
9E0  C08  N01  SING  Y  N  15  
9E0  C01  C03  DOUB  Y  N  16  
9E0  C04  C03  SING  Y  N  17  
9E0  C04  N01  SING  Y  N  18  
9E0  C01  H1   SING  N  N  19  
9E0  C02  H2   SING  N  N  20  
9E0  C03  H3   SING  N  N  21  
9E0  C08  H5   SING  N  N  22  
9E0  C09  H7   SING  N  N  23  
9E0  C10  H8   SING  N  N  24  
9E0  C12  H9   SING  N  N  25  
9E0  C12  H10  SING  N  N  26  
9E0  C12  H11  SING  N  N  27  
9E0  N01  H12  SING  N  N  28  
9E0  O02  H13  SING  N  N  29  
#   #
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
9E0  InChI             InChI                 1.03   "InChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1"  
9E0  InChIKey          InChI                 1.03   DKHFLDXCKWDVMF-UPONEAKYSA-N  
9E0  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O"  
9E0  SMILES            CACTVS                3.385  "C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O"  
9E0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O"  
9E0  SMILES            "OpenEye OEToolkits"  2.0.6  "CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          9E0
_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~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-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
9E0  "Create component"  2018-03-21  RCSB  
9E0  "Initial release"   2021-07-21  RCSB  
##
