data_8SG
# 
_chem_comp.id                                    8SG 
_chem_comp.name                                  "N-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-03 
_chem_comp.pdbx_modified_date                    2017-03-10 
_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                        192.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8SG 
_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        5PO3 
_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 
8SG N1 N1 N 0 1 N N N -30.318 3.220 4.194  0.082  0.568  -0.002 N1 8SG 1  
8SG C4 C1 C 0 1 Y N N -29.459 3.092 5.282  1.430  0.246  -0.002 C4 8SG 2  
8SG C5 C2 C 0 1 N N N -31.661 2.955 4.222  -0.845 -0.411 -0.002 C5 8SG 3  
8SG C6 C3 C 0 1 Y N N -32.459 3.281 3.020  -2.270 -0.070 -0.002 C6 8SG 4  
8SG C7 C4 C 0 1 Y N N -33.783 3.110 2.878  -3.308 -0.958 -0.001 C7 8SG 5  
8SG C8 C5 C 0 1 Y N N -34.135 3.548 1.580  -4.489 -0.199 -0.000 C8 8SG 6  
8SG C1 C6 C 0 1 N N N -28.571 2.400 8.778  5.058  0.718  -0.001 C1 8SG 7  
8SG C2 C7 C 0 1 Y N N -28.626 2.743 7.327  3.615  0.281  -0.001 C2 8SG 8  
8SG C3 C8 C 0 1 Y N N -29.782 2.735 6.542  2.481  1.118  -0.002 C3 8SG 9  
8SG C9 C9 C 0 1 Y N N -32.974 3.978 0.971  -4.125 1.102  0.000  C9 8SG 10 
8SG O1 O1 O 0 1 Y N N -31.958 3.810 1.864  -2.788 1.176  0.004  O1 8SG 11 
8SG O2 O2 O 0 1 N N N -32.205 2.466 5.193  -0.498 -1.577 -0.002 O2 8SG 12 
8SG O3 O3 O 0 1 Y N N -28.135 3.330 5.257  1.964  -0.986 0.004  O3 8SG 13 
8SG N2 N2 N 0 1 Y N N -27.631 3.098 6.569  3.172  -0.945 0.003  N2 8SG 14 
8SG H1 H1 H 0 1 N N N -29.925 3.528 3.328  -0.194 1.498  0.002  H1 8SG 15 
8SG H2 H2 H 0 1 N N N -34.457 2.710 3.621  -3.234 -2.036 -0.002 H2 8SG 16 
8SG H3 H3 H 0 1 N N N -35.125 3.546 1.148  -5.498 -0.584 -0.001 H3 8SG 17 
8SG H4 H4 H 0 1 N N N -27.535 2.490 9.138  5.405  0.824  1.027  H4 8SG 18 
8SG H5 H5 H 0 1 N N N -29.217 3.089 9.342  5.664  -0.028 -0.514 H5 8SG 19 
8SG H6 H6 H 0 1 N N N -28.921 1.367 8.924  5.147  1.675  -0.515 H6 8SG 20 
8SG H7 H7 H 0 1 N N N -30.774 2.484 6.888  2.451  2.197  -0.002 H7 8SG 21 
8SG H8 H8 H 0 1 N N N -32.886 4.375 -0.030 -4.801 1.944  0.001  H8 8SG 22 
# 
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 
8SG C9 C8 DOUB Y N 1  
8SG C9 O1 SING Y N 2  
8SG C8 C7 SING Y N 3  
8SG O1 C6 SING Y N 4  
8SG C7 C6 DOUB Y N 5  
8SG C6 C5 SING N N 6  
8SG N1 C5 SING N N 7  
8SG N1 C4 SING N N 8  
8SG C5 O2 DOUB N N 9  
8SG O3 C4 SING Y N 10 
8SG O3 N2 SING Y N 11 
8SG C4 C3 DOUB Y N 12 
8SG C3 C2 SING Y N 13 
8SG N2 C2 DOUB Y N 14 
8SG C2 C1 SING N N 15 
8SG N1 H1 SING N N 16 
8SG C7 H2 SING N N 17 
8SG C8 H3 SING N N 18 
8SG C1 H4 SING N N 19 
8SG C1 H5 SING N N 20 
8SG C1 H6 SING N N 21 
8SG C3 H7 SING N N 22 
8SG C9 H8 SING N N 23 
# 
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 
8SG SMILES           ACDLabs              12.01 "N(C(=O)c1ccco1)c2cc(C)no2"                                                   
8SG InChI            InChI                1.03  "InChI=1S/C9H8N2O3/c1-6-5-8(14-11-6)10-9(12)7-3-2-4-13-7/h2-5H,1H3,(H,10,12)" 
8SG InChIKey         InChI                1.03  DXEANZHOQJCTFV-UHFFFAOYSA-N                                                   
8SG SMILES_CANONICAL CACTVS               3.385 "Cc1cc(NC(=O)c2occc2)on1"                                                     
8SG SMILES           CACTVS               3.385 "Cc1cc(NC(=O)c2occc2)on1"                                                     
8SG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(on1)NC(=O)c2ccco2"                                                     
8SG SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(on1)NC(=O)c2ccco2"                                                     
# 
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 
8SG "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide"    
8SG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-methyl-1,2-oxazol-5-yl)furan-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8SG "Create component" 2017-03-03 RCSB 
8SG "Initial release"  2017-03-15 RCSB 
# 
