data_3BO
# 
_chem_comp.id                                    3BO 
_chem_comp.name                                  1H-indol-3-ylacetonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-18 
_chem_comp.pdbx_modified_date                    2019-02-01 
_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                        156.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3BO 
_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        4U2O 
_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 
3BO C01 C1  C 0 1 Y N N 13.383 -1.204 -14.377 2.047  1.797  0.165  C01 3BO 1  
3BO C02 C2  C 0 1 Y N N 12.912 -1.183 -13.075 2.953  0.840  -0.270 C02 3BO 2  
3BO C03 C3  C 0 1 Y N N 12.082 -2.189 -12.608 2.564  -0.472 -0.436 C03 3BO 3  
3BO C04 C4  C 0 1 Y N N 11.810 -3.239 -13.506 1.250  -0.842 -0.166 C04 3BO 4  
3BO C05 C5  C 0 1 Y N N 12.314 -3.289 -14.822 0.336  0.133  0.275  C05 3BO 5  
3BO C06 C6  C 0 1 Y N N 13.117 -2.222 -15.240 0.754  1.454  0.442  C06 3BO 6  
3BO C07 C7  C 0 1 Y N N 11.850 -4.463 -15.416 -0.937 -0.565 0.467  C07 3BO 7  
3BO C08 C8  C 0 1 Y N N 11.069 -5.122 -14.490 -0.732 -1.852 0.148  C08 3BO 8  
3BO N09 N1  N 0 1 Y N N 11.044 -4.373 -13.324 0.569  -2.037 -0.233 N09 3BO 9  
3BO C10 C9  C 0 1 N N N 12.079 -4.991 -16.802 -2.233 0.047  0.935  C10 3BO 10 
3BO C11 C10 C 0 1 N N N 11.461 -4.102 -17.784 -2.946 0.625  -0.216 C11 3BO 11 
3BO N12 N2  N 0 1 N N N 10.969 -3.413 -18.548 -3.497 1.070  -1.104 N12 3BO 12 
3BO H1  H1  H 0 1 N N N 13.987 -0.378 -14.722 2.369  2.821  0.290  H1  3BO 13 
3BO H2  H2  H 0 1 N N N 13.195 -0.374 -12.417 3.973  1.125  -0.480 H2  3BO 14 
3BO H3  H3  H 0 1 N N N 11.667 -2.169 -11.611 3.276  -1.209 -0.776 H3  3BO 15 
3BO H4  H4  H 0 1 N N N 13.523 -2.206 -16.241 0.055  2.205  0.781  H4  3BO 16 
3BO H5  H5  H 0 1 N N N 10.562 -6.063 -14.647 -1.482 -2.628 0.187  H5  3BO 17 
3BO H6  H6  H 0 1 N N N 10.552 -4.615 -12.488 0.955  -2.883 -0.508 H6  3BO 18 
3BO H7  H7  H 0 1 N N N 11.635 -5.994 -16.888 -2.852 -0.722 1.397  H7  3BO 19 
3BO H8  H8  H 0 1 N N N 13.160 -5.051 -16.995 -2.023 0.831  1.662  H8  3BO 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 
3BO N12 C11 TRIP N N 1  
3BO C11 C10 SING N N 2  
3BO C10 C07 SING N N 3  
3BO C07 C05 SING Y N 4  
3BO C07 C08 DOUB Y N 5  
3BO C06 C05 DOUB Y N 6  
3BO C06 C01 SING Y N 7  
3BO C05 C04 SING Y N 8  
3BO C08 N09 SING Y N 9  
3BO C01 C02 DOUB Y N 10 
3BO C04 N09 SING Y N 11 
3BO C04 C03 DOUB Y N 12 
3BO C02 C03 SING Y N 13 
3BO C01 H1  SING N N 14 
3BO C02 H2  SING N N 15 
3BO C03 H3  SING N N 16 
3BO C06 H4  SING N N 17 
3BO C08 H5  SING N N 18 
3BO N09 H6  SING N N 19 
3BO C10 H7  SING N N 20 
3BO C10 H8  SING N N 21 
# 
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 
3BO SMILES           ACDLabs              12.01 N#CCc2c1ccccc1nc2                                                  
3BO InChI            InChI                1.03  "InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" 
3BO InChIKey         InChI                1.03  DMCPFOBLJMLSNX-UHFFFAOYSA-N                                        
3BO SMILES_CANONICAL CACTVS               3.385 "N#CCc1c[nH]c2ccccc12"                                             
3BO SMILES           CACTVS               3.385 "N#CCc1c[nH]c2ccccc12"                                             
3BO SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(c[nH]2)CC#N"                                         
3BO SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(c[nH]2)CC#N"                                         
# 
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 
3BO "SYSTEMATIC NAME" ACDLabs              12.01 1H-indol-3-ylacetonitrile        
3BO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(1H-indol-3-yl)ethanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3BO "Create component"  2014-07-18 RCSB 
3BO "Modify descriptor" 2014-09-05 RCSB 
3BO "Initial release"   2019-02-06 RCSB 
# 
