data_56T
# 
_chem_comp.id                                    56T 
_chem_comp.name                                  "2-(furan-2-yl)ethanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-08-06 
_chem_comp.pdbx_modified_date                    2016-07-29 
_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                        111.142 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     56T 
_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        5CXJ 
_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 
56T C1 C1 C 0 1 Y N N 5.955 -15.476 -2.474 -1.076 1.137  -0.090 C1 56T 1  
56T C2 C2 C 0 1 Y N N 6.576 -15.590 -1.246 -0.340 0.034  -0.316 C2 56T 2  
56T C4 C3 C 0 1 Y N N 8.056 -14.909 -2.845 -2.351 -0.646 0.237  C4 56T 3  
56T C5 C4 C 0 1 Y N N 6.832 -15.061 -3.460 -2.372 0.699  0.267  C5 56T 4  
56T C6 C5 C 0 1 N N N 5.949 -16.070 0.045  1.112  0.011  -0.719 C6 56T 5  
56T C7 C6 C 0 1 N N N 5.445 -14.907 0.869  1.988  -0.026 0.535  C7 56T 6  
56T N8 N1 N 0 1 N N N 4.221 -14.476 0.226  3.403  -0.049 0.143  N8 56T 7  
56T O3 O1 O 0 1 Y N N 7.878 -15.242 -1.424 -1.119 -1.043 -0.122 O3 56T 8  
56T H1 H1 H 0 1 N N N 4.909 -15.686 -2.644 -0.740 2.161  -0.162 H1 56T 9  
56T H2 H2 H 0 1 N N N 8.976 -14.602 -3.319 -3.185 -1.296 0.458  H2 56T 10 
56T H3 H3 H 0 1 N N N 6.604 -14.890 -4.502 -3.216 1.324  0.520  H3 56T 11 
56T H4 H4 H 0 1 N N N 5.106 -16.736 -0.191 1.306  -0.875 -1.324 H4 56T 12 
56T H5 H5 H 0 1 N N N 6.701 -16.623 0.626  1.343  0.905  -1.297 H5 56T 13 
56T H6 H6 H 0 1 N N N 5.244 -15.227 1.902  1.793  0.859  1.141  H6 56T 14 
56T H7 H7 H 0 1 N N N 6.183 -14.092 0.875  1.757  -0.920 1.114  H7 56T 15 
56T H8 H8 H 0 1 N N N 3.835 -13.702 0.728  3.627  0.737  -0.449 H8 56T 16 
56T H9 H9 H 0 1 N N N 4.418 -14.198 -0.714 4.003  -0.073 0.954  H9 56T 17 
# 
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 
56T C5 C4 DOUB Y N 1  
56T C5 C1 SING Y N 2  
56T C4 O3 SING Y N 3  
56T C1 C2 DOUB Y N 4  
56T O3 C2 SING Y N 5  
56T C2 C6 SING N N 6  
56T C6 C7 SING N N 7  
56T N8 C7 SING N N 8  
56T C1 H1 SING N N 9  
56T C4 H2 SING N N 10 
56T C5 H3 SING N N 11 
56T C6 H4 SING N N 12 
56T C6 H5 SING N N 13 
56T C7 H6 SING N N 14 
56T C7 H7 SING N N 15 
56T N8 H8 SING N N 16 
56T N8 H9 SING N N 17 
# 
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 
56T SMILES           ACDLabs              12.01 "c1c(CCN)occ1"                                     
56T InChI            InChI                1.03  InChI=1S/C6H9NO/c7-4-3-6-2-1-5-8-6/h1-2,5H,3-4,7H2 
56T InChIKey         InChI                1.03  ZQSLNSHMUQXSQJ-UHFFFAOYSA-N                        
56T SMILES_CANONICAL CACTVS               3.385 NCCc1occc1                                         
56T SMILES           CACTVS               3.385 NCCc1occc1                                         
56T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)CCN"                                     
56T SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(oc1)CCN"                                     
# 
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 
56T "SYSTEMATIC NAME" ACDLabs              12.01 "2-(furan-2-yl)ethanamine" 
56T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(furan-2-yl)ethanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
56T "Create component" 2015-08-06 PDBJ 
56T "Initial release"  2016-08-03 RCSB 
#