data_8SA
# 
_chem_comp.id                                    8SA 
_chem_comp.name                                  "5-methyl-N-[(thiophen-2-yl)methyl]-1,2-oxazol-3-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 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                     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                        194.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8SA 
_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        5PO1 
_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 
8SA N1  N1  N 0 1 N N N -29.826 3.699 4.523  -0.302 0.496  -0.126 N1  8SA 1  
8SA C4  C1  C 0 1 Y N N -29.112 3.385 5.635  -1.689 0.397  -0.142 C4  8SA 2  
8SA C5  C2  C 0 1 N N N -29.095 3.938 3.290  0.503  -0.575 0.467  C5  8SA 3  
8SA C6  C3  C 0 1 Y N N -30.034 4.353 2.213  1.964  -0.225 0.357  C6  8SA 4  
8SA C7  C4  C 0 1 Y N N -30.433 5.635 1.923  2.663  0.453  1.268  C7  8SA 5  
8SA C8  C5  C 0 1 Y N N -31.330 5.729 0.850  3.995  0.655  0.949  C8  8SA 6  
8SA C1  C6  C 0 1 N N N -28.691 2.595 9.178  -5.000 -1.053 0.464  C1  8SA 7  
8SA C2  C7  C 0 1 Y N N -28.602 2.891 7.730  -3.747 -0.289 0.120  C2  8SA 8  
8SA C3  C8  C 0 1 Y N N -29.623 3.168 6.920  -2.474 -0.665 0.382  C3  8SA 9  
8SA C9  C9  C 0 1 Y N N -31.677 4.560 0.247  4.378  0.141  -0.221 C9  8SA 10 
8SA S1  S1  S 0 1 Y N N -30.836 3.340 1.081  3.011  -0.656 -0.989 S1  8SA 11 
8SA N2  N2  N 0 1 Y N N -27.819 3.243 5.676  -2.533 1.265  -0.637 N2  8SA 12 
8SA O1  O1  O 0 1 Y N N -27.467 2.927 7.004  -3.677 0.897  -0.500 O1  8SA 13 
8SA H1  H1  H 0 1 N N N -30.345 4.529 4.727  0.133  1.273  -0.512 H1  8SA 14 
8SA H2  H2  H 0 1 N N N -28.579 3.015 2.988  0.235  -0.692 1.517  H2  8SA 15 
8SA H3  H3  H 0 1 N N N -28.354 4.735 3.454  0.312  -1.509 -0.063 H3  8SA 16 
8SA H4  H4  H 0 1 N N N -30.086 6.496 2.474  2.224  0.818  2.184  H4  8SA 17 
8SA H5  H5  H 0 1 N N N -31.724 6.679 0.520  4.673  1.190  1.598  H5  8SA 18 
8SA H6  H6  H 0 1 N N N -27.683 2.407 9.577  -5.346 -0.757 1.454  H6  8SA 19 
8SA H7  H7  H 0 1 N N N -29.138 3.453 9.701  -5.773 -0.833 -0.273 H7  8SA 20 
8SA H8  H8  H 0 1 N N N -29.318 1.705 9.332  -4.786 -2.122 0.458  H8  8SA 21 
8SA H9  H9  H 0 1 N N N -30.664 3.217 7.205  -2.134 -1.564 0.874  H9  8SA 22 
8SA H10 H10 H 0 1 N N N -32.348 4.433 -0.589 5.375  0.201  -0.631 H10 8SA 23 
# 
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 
8SA C9 C8  DOUB Y N 1  
8SA C9 S1  SING Y N 2  
8SA C8 C7  SING Y N 3  
8SA S1 C6  SING Y N 4  
8SA C7 C6  DOUB Y N 5  
8SA C6 C5  SING N N 6  
8SA C5 N1  SING N N 7  
8SA N1 C4  SING N N 8  
8SA C4 N2  DOUB Y N 9  
8SA C4 C3  SING Y N 10 
8SA N2 O1  SING Y N 11 
8SA C3 C2  DOUB Y N 12 
8SA O1 C2  SING Y N 13 
8SA C2 C1  SING N N 14 
8SA N1 H1  SING N N 15 
8SA C5 H2  SING N N 16 
8SA C5 H3  SING N N 17 
8SA C7 H4  SING N N 18 
8SA C8 H5  SING N N 19 
8SA C1 H6  SING N N 20 
8SA C1 H7  SING N N 21 
8SA C1 H8  SING N N 22 
8SA C3 H9  SING N N 23 
8SA C9 H10 SING N N 24 
# 
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 
8SA SMILES           ACDLabs              12.01 "N(c1noc(C)c1)Cc2cccs2"                                                         
8SA InChI            InChI                1.03  "InChI=1S/C9H10N2OS/c1-7-5-9(11-12-7)10-6-8-3-2-4-13-8/h2-5H,6H2,1H3,(H,10,11)" 
8SA InChIKey         InChI                1.03  SXTOSOZKUQLFBT-UHFFFAOYSA-N                                                     
8SA SMILES_CANONICAL CACTVS               3.385 "Cc1onc(NCc2sccc2)c1"                                                           
8SA SMILES           CACTVS               3.385 "Cc1onc(NCc2sccc2)c1"                                                           
8SA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NCc2cccs2"                                                           
8SA SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NCc2cccs2"                                                           
# 
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 
8SA "SYSTEMATIC NAME" ACDLabs              12.01 "5-methyl-N-[(thiophen-2-yl)methyl]-1,2-oxazol-3-amine"  
8SA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-methyl-~{N}-(thiophen-2-ylmethyl)-1,2-oxazol-3-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8SA "Create component" 2017-03-03 RCSB 
8SA "Initial release"  2017-03-15 RCSB 
# 
