data_BVC
# 
_chem_comp.id                                    BVC 
_chem_comp.name                                  1-THIEN-3-YLMETHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H7 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         3-THIENYLMETHYLAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        113.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BVC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2EUQ 
_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 
BVC C1   C1   C 0 1 Y N N -9.027 72.057 17.514 1.421  1.245  0.095  C1   BVC 1  
BVC S2   S2   S 0 1 Y N N -8.388 70.809 18.439 1.824  -0.494 0.146  S2   BVC 2  
BVC C3   C3   C 0 1 Y N N -7.929 70.043 17.043 0.190  -1.140 -0.174 C3   BVC 3  
BVC C4   C4   C 0 1 Y N N -8.251 70.712 15.939 -0.541 -0.005 -0.296 C4   BVC 4  
BVC C5   C5   C 0 1 Y N N -8.887 71.877 16.209 0.091  1.217  -0.164 C5   BVC 5  
BVC C6   C6   C 0 1 N N N -7.958 70.171 14.563 -2.020 -0.074 -0.577 C6   BVC 6  
BVC N7   N7   N 0 1 N N N -6.804 69.331 14.606 -2.759 -0.117 0.692  N7   BVC 7  
BVC H1   H1   H 0 1 N N N -9.507 72.924 17.943 2.070  2.097  0.232  H1   BVC 8  
BVC H3   H3   H 0 1 N N N -7.418 69.092 17.031 -0.132 -2.168 -0.250 H3   BVC 9  
BVC H5   H5   H 0 1 N N N -9.235 72.570 15.457 -0.468 2.137  -0.258 H5   BVC 10 
BVC H61  1H6  H 0 1 N N N -7.770 71.010 13.877 -2.238 -0.973 -1.155 H61  BVC 11 
BVC H62  2H6  H 0 1 N N N -8.821 69.587 14.210 -2.323 0.805  -1.146 H62  BVC 12 
BVC HN71 1HN7 H 0 0 N N N -6.072 69.795 15.105 -2.611 0.774  1.143  HN71 BVC 13 
BVC HN72 2HN7 H 0 0 N N N -6.499 69.135 13.674 -3.738 -0.163 0.455  HN72 BVC 14 
# 
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 
BVC C1 S2   SING Y N 1  
BVC C1 C5   DOUB Y N 2  
BVC C1 H1   SING N N 3  
BVC S2 C3   SING Y N 4  
BVC C3 C4   DOUB Y N 5  
BVC C3 H3   SING N N 6  
BVC C4 C5   SING Y N 7  
BVC C4 C6   SING N N 8  
BVC C5 H5   SING N N 9  
BVC C6 N7   SING N N 10 
BVC C6 H61  SING N N 11 
BVC C6 H62  SING N N 12 
BVC N7 HN71 SING N N 13 
BVC N7 HN72 SING N N 14 
# 
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 
BVC SMILES           ACDLabs              10.04 s1ccc(c1)CN                                   
BVC InChI            InChI                1.02b InChI=1/C5H7NS/c6-3-5-1-2-7-4-5/h1-2,4H,3,6H2 
BVC InChIKey         InChI                1.02b DUDAKCCDHRNMDJ-UHFFFAOYAB                     
BVC SMILES_CANONICAL CACTVS               3.341 NCc1cscc1                                     
BVC SMILES           CACTVS               3.341 NCc1cscc1                                     
BVC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cscc1CN                                     
BVC SMILES           "OpenEye OEToolkits" 1.5.0 c1cscc1CN                                     
# 
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 
BVC "SYSTEMATIC NAME" ACDLabs              10.04 1-thiophen-3-ylmethanamine 
BVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 thiophen-3-ylmethanamine   
# 
