data_2BG
# 
_chem_comp.id                                    2BG 
_chem_comp.name                                  "1-(1,3-benzothiazol-2-yl)methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-18 
_chem_comp.pdbx_modified_date                    2014-02-28 
_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                        164.228 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2BG 
_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        4MQO 
_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 
2BG NAG NAG N 0 1 Y N N 10.080 -5.693 20.678 0.614  -1.093 0.267  NAG 2BG 1  
2BG CAJ CAJ C 0 1 Y N N 11.158 -6.328 20.191 -0.675 -0.736 0.111  CAJ 2BG 2  
2BG CAD CAD C 0 1 Y N N 12.422 -6.006 20.445 -1.830 -1.541 0.043  CAD 2BG 3  
2BG CAB CAB C 0 1 Y N N 13.819 -6.807 19.800 -3.057 -0.974 -0.119 CAB 2BG 4  
2BG CAC CAC C 0 1 Y N N 13.266 -7.828 19.028 -3.195 0.404  -0.222 CAC 2BG 5  
2BG CAE CAE C 0 1 Y N N 11.897 -8.071 18.855 -2.084 1.215  -0.161 CAE 2BG 6  
2BG CAK CAK C 0 1 Y N N 10.898 -7.377 19.396 -0.821 0.652  0.007  CAK 2BG 7  
2BG SAH SAH S 0 1 Y N N 9.199  -7.544 19.284 0.779  1.378  0.125  SAH 2BG 8  
2BG CAI CAI C 0 1 Y N N 8.920  -6.222 20.291 1.492  -0.163 0.298  CAI 2BG 9  
2BG CAF CAF C 0 1 N N N 7.570  -5.684 20.718 2.971  -0.399 0.466  CAF 2BG 10 
2BG NAA NAA N 0 1 N N N 7.747  -4.587 21.682 3.594  -0.564 -0.855 NAA 2BG 11 
2BG H1  H1  H 0 1 N N N 12.595 -5.173 21.111 -1.741 -2.614 0.121  H1  2BG 12 
2BG H2  H2  H 0 1 N N N 14.861 -6.572 19.958 -3.934 -1.603 -0.169 H2  2BG 13 
2BG H3  H3  H 0 1 N N N 13.952 -8.489 18.519 -4.175 0.840  -0.352 H3  2BG 14 
2BG H4  H4  H 0 1 N N N 11.626 -8.902 18.221 -2.192 2.286  -0.242 H4  2BG 15 
2BG H5  H5  H 0 1 N N N 7.031  -5.310 19.835 3.420  0.454  0.975  H5  2BG 16 
2BG H6  H6  H 0 1 N N N 6.988  -6.491 21.187 3.131  -1.300 1.058  H6  2BG 17 
2BG H7  H7  H 0 1 N N N 6.852  -4.238 21.958 3.405  0.232  -1.446 H7  2BG 18 
2BG H8  H8  H 0 1 N N N 8.235  -4.926 22.486 4.587  -0.723 -0.769 H8  2BG 19 
# 
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 
2BG CAE CAC DOUB Y N 1  
2BG CAE CAK SING Y N 2  
2BG CAC CAB SING Y N 3  
2BG SAH CAK SING Y N 4  
2BG SAH CAI SING Y N 5  
2BG CAK CAJ DOUB Y N 6  
2BG CAB CAD DOUB Y N 7  
2BG CAJ CAD SING Y N 8  
2BG CAJ NAG SING Y N 9  
2BG CAI NAG DOUB Y N 10 
2BG CAI CAF SING N N 11 
2BG CAF NAA SING N N 12 
2BG CAD H1  SING N N 13 
2BG CAB H2  SING N N 14 
2BG CAC H3  SING N N 15 
2BG CAE H4  SING N N 16 
2BG CAF H5  SING N N 17 
2BG CAF H6  SING N N 18 
2BG NAA H7  SING N N 19 
2BG NAA H8  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 
2BG SMILES           ACDLabs              12.01 n1c2ccccc2sc1CN                                             
2BG InChI            InChI                1.03  "InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2" 
2BG InChIKey         InChI                1.03  VLBUERZRFSORRZ-UHFFFAOYSA-N                                 
2BG SMILES_CANONICAL CACTVS               3.385 NCc1sc2ccccc2n1                                             
2BG SMILES           CACTVS               3.385 NCc1sc2ccccc2n1                                             
2BG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc(s2)CN"                                       
2BG SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc(s2)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 
2BG "SYSTEMATIC NAME" ACDLabs              12.01 "1-(1,3-benzothiazol-2-yl)methanamine" 
2BG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 1,3-benzothiazol-2-ylmethanamine       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2BG "Create component" 2013-09-18 RCSB 
2BG "Initial release"  2014-03-05 RCSB 
# 
