data_ZQA
#

_chem_comp.id                                   ZQA
_chem_comp.name                                 "4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 N3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-19
_chem_comp.pdbx_modified_date                   2021-06-04
_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                       179.242
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZQA
_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       5SA5
_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
ZQA  N12  N1   N  0  1  Y  N  N  62.287  -51.452  26.084  -2.617   0.662   0.143  N12  ZQA   1  
ZQA  C01  C1   C  0  1  N  N  N  66.045  -52.683  20.709   3.381  -1.962   0.634  C01  ZQA   2  
ZQA  C02  C2   C  0  1  N  N  N  66.392  -51.949  21.991   3.350  -0.844  -0.410  C02  ZQA   3  
ZQA  C03  C3   C  0  1  Y  N  N  65.182  -51.202  22.522   2.099  -0.022  -0.229  C03  ZQA   4  
ZQA  C04  C4   C  0  1  Y  N  N  64.482  -50.219  21.784   2.140   1.303  -0.062  C04  ZQA   5  
ZQA  S05  S1   S  0  1  Y  N  N  63.270  -49.655  22.658   0.487   1.888   0.113  S05  ZQA   6  
ZQA  C06  C5   C  0  1  Y  N  N  63.471  -50.536  24.011  -0.111   0.240  -0.062  C06  ZQA   7  
ZQA  N07  N2   N  0  1  Y  N  N  64.567  -51.389  23.850   0.902  -0.564  -0.231  N07  ZQA   8  
ZQA  C08  C6   C  0  1  Y  N  N  62.552  -50.463  25.237  -1.526  -0.164  -0.029  C08  ZQA   9  
ZQA  C09  C7   C  0  1  Y  N  N  61.810  -49.383  25.625  -2.018  -1.429  -0.160  C09  ZQA  10  
ZQA  N10  N3   N  0  1  Y  N  N  61.126  -49.716  26.694  -3.350  -1.363  -0.071  N10  ZQA  11  
ZQA  C11  C8   C  0  1  Y  N  N  61.412  -50.988  26.996  -3.716  -0.122   0.110  C11  ZQA  12  
ZQA  H1   H1   H  0  1  N  N  N  62.669  -52.376  26.050  -2.598   1.623   0.268  H1   ZQA  13  
ZQA  H2   H2   H  0  1  N  N  N  66.933  -53.217  20.340   3.375  -1.526   1.633  H2   ZQA  14  
ZQA  H3   H3   H  0  1  N  N  N  65.239  -53.405  20.907   2.506  -2.599   0.510  H3   ZQA  15  
ZQA  H4   H4   H  0  1  N  N  N  65.712  -51.959  19.951   4.285  -2.556   0.503  H4   ZQA  16  
ZQA  H5   H5   H  0  1  N  N  N  66.727  -52.676  22.745   4.225  -0.206  -0.287  H5   ZQA  17  
ZQA  H6   H6   H  0  1  N  N  N  67.200  -51.231  21.789   3.356  -1.280  -1.409  H6   ZQA  18  
ZQA  H7   H7   H  0  1  N  N  N  64.729  -49.899  20.783   3.032   1.911  -0.037  H7   ZQA  19  
ZQA  H8   H8   H  0  1  N  N  N  61.790  -48.420  25.136  -1.434  -2.326  -0.310  H8   ZQA  20  
ZQA  H10  H10  H  0  1  N  N  N  61.010  -51.546  27.828  -4.734   0.222   0.220  H10  ZQA  21  
#   #
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
ZQA  C01  C02  SING  N  N   1  
ZQA  C04  C03  DOUB  Y  N   2  
ZQA  C04  S05  SING  Y  N   3  
ZQA  C02  C03  SING  N  N   4  
ZQA  C03  N07  SING  Y  N   5  
ZQA  S05  C06  SING  Y  N   6  
ZQA  N07  C06  DOUB  Y  N   7  
ZQA  C06  C08  SING  N  N   8  
ZQA  C08  C09  DOUB  Y  N   9  
ZQA  C08  N12  SING  Y  N  10  
ZQA  C09  N10  SING  Y  N  11  
ZQA  N12  C11  SING  Y  N  12  
ZQA  N10  C11  DOUB  Y  N  13  
ZQA  N12  H1   SING  N  N  14  
ZQA  C01  H2   SING  N  N  15  
ZQA  C01  H3   SING  N  N  16  
ZQA  C01  H4   SING  N  N  17  
ZQA  C02  H5   SING  N  N  18  
ZQA  C02  H6   SING  N  N  19  
ZQA  C04  H7   SING  N  N  20  
ZQA  C09  H8   SING  N  N  21  
ZQA  C11  H10  SING  N  N  22  
#   #
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
ZQA  SMILES            ACDLabs               12.01  "CCc1csc(n1)c1[NH]cnc1"  
ZQA  InChI             InChI                 1.03   "InChI=1S/C8H9N3S/c1-2-6-4-12-8(11-6)7-3-9-5-10-7/h3-5H,2H2,1H3,(H,9,10)"  
ZQA  InChIKey          InChI                 1.03   RXFWINHPQUVOEC-UHFFFAOYSA-N  
ZQA  SMILES_CANONICAL  CACTVS                3.385  "CCc1csc(n1)c2[nH]cnc2"  
ZQA  SMILES            CACTVS                3.385  "CCc1csc(n1)c2[nH]cnc2"  
ZQA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCc1csc(n1)c2cnc[nH]2"  
ZQA  SMILES            "OpenEye OEToolkits"  2.0.7  "CCc1csc(n1)c2cnc[nH]2"  
#   #
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
ZQA  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-ethyl-2-(1H-imidazol-5-yl)-1,3-thiazole"  
ZQA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-ethyl-2-(1~{H}-imidazol-5-yl)-1,3-thiazole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ZQA  "Create component"  2021-05-19  RCSB  
ZQA  "Initial release"   2021-06-09  RCSB  
##
