data_SZ9
# 
_chem_comp.id                                    SZ9 
_chem_comp.name                                  "1-(2,5-dimethylfuran-3-yl)methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-06-08 
_chem_comp.pdbx_modified_date                    2011-08-19 
_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                        125.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SZ9 
_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        3RXL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
SZ9 N   N   N 0 1 N N N -3.061 -13.541 19.019 -2.652 -0.942 -0.691 N   SZ9 1  
SZ9 O   O   O 0 1 Y N N -1.799 -15.827 15.489 1.174  0.979  -0.140 O   SZ9 2  
SZ9 C1  C1  C 0 1 N N N -1.203 -14.414 13.496 3.116  -0.655 -0.183 C1  SZ9 3  
SZ9 C2  C2  C 0 1 Y N N -1.465 -14.605 14.967 1.668  -0.264 -0.029 C2  SZ9 4  
SZ9 C3  C3  C 0 1 Y N N -1.384 -13.552 15.861 0.652  -1.103 0.242  C3  SZ9 5  
SZ9 C4  C4  C 0 1 Y N N -1.688 -14.105 17.097 -0.522 -0.318 0.298  C4  SZ9 6  
SZ9 C5  C5  C 0 1 N N N -1.746 -13.398 18.432 -1.919 -0.811 0.575  C5  SZ9 7  
SZ9 C6  C6  C 0 1 Y N N -1.943 -15.549 16.823 -0.154 0.953  0.058  C6  SZ9 8  
SZ9 C7  C7  C 0 1 N N N -2.313 -16.725 17.687 -1.075 2.145  0.017  C7  SZ9 9  
SZ9 HN  HN  H 0 1 N N N -3.086 -13.070 19.901 -2.161 -1.547 -1.332 HN  SZ9 10 
SZ9 HNA HNA H 0 1 N N N -3.744 -13.141 18.408 -3.592 -1.272 -0.532 HNA SZ9 11 
SZ9 H1  H1  H 0 1 N N N -1.325 -15.374 12.974 3.711  0.233  -0.400 H1  SZ9 12 
SZ9 H1A H1A H 0 1 N N N -1.916 -13.682 13.089 3.469  -1.111 0.742  H1A SZ9 13 
SZ9 H1B H1B H 0 1 N N N -0.177 -14.046 13.351 3.215  -1.368 -1.001 H1B SZ9 14 
SZ9 H3  H3  H 0 1 N N N -1.138 -12.523 15.644 0.720  -2.171 0.389  H3  SZ9 15 
SZ9 H5  H5  H 0 1 N N N -1.530 -12.330 18.285 -2.434 -0.099 1.221  H5  SZ9 16 
SZ9 H5A H5A H 0 1 N N N -0.998 -13.839 19.108 -1.871 -1.781 1.070  H5A SZ9 17 
SZ9 H7  H7  H 0 1 N N N -2.403 -17.626 17.062 -0.497 3.043  -0.200 H7  SZ9 18 
SZ9 H7A H7A H 0 1 N N N -1.533 -16.882 18.446 -1.824 1.999  -0.761 H7A SZ9 19 
SZ9 H7B H7B H 0 1 N N N -3.274 -16.527 18.184 -1.569 2.256  0.982  H7B SZ9 20 
# 
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 
SZ9 N  C5  SING N N 1  
SZ9 O  C2  SING Y N 2  
SZ9 O  C6  SING Y N 3  
SZ9 C1 C2  SING N N 4  
SZ9 C2 C3  DOUB Y N 5  
SZ9 C3 C4  SING Y N 6  
SZ9 C4 C5  SING N N 7  
SZ9 C4 C6  DOUB Y N 8  
SZ9 C6 C7  SING N N 9  
SZ9 N  HN  SING N N 10 
SZ9 N  HNA SING N N 11 
SZ9 C1 H1  SING N N 12 
SZ9 C1 H1A SING N N 13 
SZ9 C1 H1B SING N N 14 
SZ9 C3 H3  SING N N 15 
SZ9 C5 H5  SING N N 16 
SZ9 C5 H5A SING N N 17 
SZ9 C7 H7  SING N N 18 
SZ9 C7 H7A SING N N 19 
SZ9 C7 H7B SING N N 20 
# 
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 
SZ9 SMILES           ACDLabs              12.01 "o1c(cc(c1C)CN)C"                                       
SZ9 InChI            InChI                1.03  "InChI=1S/C7H11NO/c1-5-3-7(4-8)6(2)9-5/h3H,4,8H2,1-2H3" 
SZ9 InChIKey         InChI                1.03  AGQXLVABIKZJJG-UHFFFAOYSA-N                             
SZ9 SMILES_CANONICAL CACTVS               3.370 "Cc1oc(C)c(CN)c1"                                       
SZ9 SMILES           CACTVS               3.370 "Cc1oc(C)c(CN)c1"                                       
SZ9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1cc(c(o1)C)CN"                                       
SZ9 SMILES           "OpenEye OEToolkits" 1.7.2 "Cc1cc(c(o1)C)CN"                                       
# 
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 
SZ9 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2,5-dimethylfuran-3-yl)methanamine" 
SZ9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2,5-dimethylfuran-3-yl)methanamine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SZ9 "Create component" 2011-06-08 PDBJ 
#