data_G7O
# 
_chem_comp.id                                    G7O 
_chem_comp.name                                  "N-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-prop-2-enamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H14 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2020-08-04 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        258.339 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G7O 
_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        7WYP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
G7O C01 C1  C 0 1 N N N N N N -21.987 2.953 23.593 4.258  1.700  -1.635 C01 G7O 1  
G7O C02 C2  C 0 1 N N N N N N -21.779 4.237 23.875 3.692  0.600  -1.148 C02 G7O 2  
G7O C03 C3  C 0 1 N N N N N N -21.566 4.605 25.348 2.797  0.685  0.016  C03 G7O 3  
G7O C06 C4  C 0 1 N N N N N N -22.229 5.724 27.435 1.167  -0.305 1.532  C06 G7O 4  
G7O C07 C5  C 0 1 Y N N N N N -23.118 4.841 28.344 -0.197 -0.029 0.954  C07 G7O 5  
G7O C09 C6  C 0 1 Y N N N N N -24.010 3.482 30.187 -2.217 -0.545 0.111  C09 G7O 6  
G7O C10 C7  C 0 1 Y N N N N N -24.095 2.806 31.386 -3.305 -1.321 -0.339 C10 G7O 7  
G7O C11 C8  C 0 1 Y N N N N N -25.289 2.142 31.711 -4.428 -0.720 -0.822 C11 G7O 8  
G7O C12 C9  C 0 1 Y N N N N N -26.393 2.194 30.813 -4.524 0.663  -0.880 C12 G7O 9  
G7O C13 C10 C 0 1 Y N N N N N -26.320 2.877 29.570 -3.477 1.446  -0.447 C13 G7O 10 
G7O C14 C11 C 0 1 Y N N N N N -25.150 3.525 29.245 -2.321 0.849  0.050  C14 G7O 11 
G7O C16 C12 C 0 1 N N N N N N -23.702 6.027 25.349 2.414  -1.714 -0.171 C16 G7O 12 
G7O C17 C13 C 0 1 N N N N N N -23.505 7.466 24.843 1.277  -2.371 -0.956 C17 G7O 13 
G7O C18 C14 C 0 1 N N N N N N -24.400 7.195 26.064 1.690  -2.932 0.406  C18 G7O 14 
G7O N05 N1  N 0 1 N N N N N N -22.526 5.459 26.032 2.145  -0.413 0.447  N05 G7O 15 
G7O N08 N2  N 0 1 Y N N N N N -22.773 4.317 29.600 -1.032 -0.937 0.616  N08 G7O 16 
G7O O04 O1  O 0 1 N N N N N N -20.639 4.197 25.976 2.647  1.747  0.590  O04 G7O 17 
G7O S15 S1  S 0 1 Y N N N N N -24.518 4.348 28.172 -0.824 1.533  0.675  S15 G7O 18 
G7O H1  H1  H 0 1 N N N N N N -22.000 2.221 24.387 4.915  1.637  -2.490 H1  G7O 19 
G7O H2  H2  H 0 1 N N N N N N -22.142 2.643 22.570 4.058  2.658  -1.177 H2  G7O 20 
G7O H3  H3  H 0 1 N N N N N N -21.761 4.988 23.099 3.889  -0.357 -1.609 H3  G7O 21 
G7O H4  H4  H 0 1 N N N N N N -22.425 6.784 27.654 1.451  0.511  2.197  H4  G7O 22 
G7O H5  H5  H 0 1 N N N N N N -21.171 5.498 27.632 1.142  -1.239 2.093  H5  G7O 23 
G7O H7  H7  H 0 1 N N N N N N -23.256 2.788 32.065 -3.247 -2.399 -0.302 H7  G7O 24 
G7O H8  H8  H 0 1 N N N N N N -25.370 1.594 32.638 -5.253 -1.327 -1.164 H8  G7O 25 
G7O H9  H9  H 0 1 N N N N N N -27.313 1.699 31.085 -5.420 1.126  -1.265 H9  G7O 26 
G7O H11 H11 H 0 1 N N N N N N -27.163 2.888 28.895 -3.552 2.523  -0.494 H11 G7O 27 
G7O H12 H12 H 0 1 N N N N N N -24.330 5.360 24.740 3.429  -1.859 -0.538 H12 G7O 28 
G7O H13 H13 H 0 1 N N N N N N -22.534 7.967 24.973 0.329  -1.835 -1.014 H13 G7O 29 
G7O H14 H14 H 0 1 N N N N N N -23.955 7.780 23.890 1.545  -2.949 -1.841 H14 G7O 30 
G7O H15 H15 H 0 1 N N N N N N -25.490 7.316 25.984 2.229  -3.879 0.418  H15 G7O 31 
G7O H16 H16 H 0 1 N N N N N N -24.069 7.502 27.067 1.014  -2.766 1.245  H16 G7O 32 
# 
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 
G7O C01 C02 DOUB N N 1  
G7O C02 C03 SING N N 2  
G7O C03 N05 SING N N 3  
G7O C03 O04 DOUB N N 4  
G7O C06 C07 SING N N 5  
G7O C06 N05 SING N N 6  
G7O C07 N08 DOUB Y N 7  
G7O C07 S15 SING Y N 8  
G7O C09 C10 DOUB Y N 9  
G7O C09 C14 SING Y N 10 
G7O C09 N08 SING Y N 11 
G7O C10 C11 SING Y N 12 
G7O C11 C12 DOUB Y N 13 
G7O C12 C13 SING Y N 14 
G7O C13 C14 DOUB Y N 15 
G7O C14 S15 SING Y N 16 
G7O C16 C17 SING N N 17 
G7O C16 C18 SING N N 18 
G7O C16 N05 SING N N 19 
G7O C17 C18 SING N N 20 
G7O C01 H1  SING N N 21 
G7O C01 H2  SING N N 22 
G7O C02 H3  SING N N 23 
G7O C06 H4  SING N N 24 
G7O C06 H5  SING N N 25 
G7O C10 H7  SING N N 26 
G7O C11 H8  SING N N 27 
G7O C12 H9  SING N N 28 
G7O C13 H11 SING N N 29 
G7O C16 H12 SING N N 30 
G7O C17 H13 SING N N 31 
G7O C17 H14 SING N N 32 
G7O C18 H15 SING N N 33 
G7O C18 H16 SING N N 34 
# 
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 
G7O InChI            InChI                1.03  "InChI=1S/C14H14N2OS/c1-2-14(17)16(10-7-8-10)9-13-15-11-5-3-4-6-12(11)18-13/h2-6,10H,1,7-9H2" 
G7O InChIKey         InChI                1.03  UIQVVKYYEHVSIZ-UHFFFAOYSA-N                                                                   
G7O SMILES_CANONICAL CACTVS               3.385 "C=CC(=O)N(Cc1sc2ccccc2n1)C3CC3"                                                              
G7O SMILES           CACTVS               3.385 "C=CC(=O)N(Cc1sc2ccccc2n1)C3CC3"                                                              
G7O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N(Cc1nc2ccccc2s1)C3CC3"                                                              
G7O SMILES           "OpenEye OEToolkits" 2.0.7 "C=CC(=O)N(Cc1nc2ccccc2s1)C3CC3"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           G7O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(1,3-benzothiazol-2-ylmethyl)-~{N}-cyclopropyl-prop-2-enamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G7O "Create component"              2020-08-04 PDBJ 
G7O "Modify model coordinates code" 2022-02-24 PDBJ 
G7O "Initial release"               2022-06-22 RCSB 
G7O "Modify PCM"                    2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            G7O 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C01 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
