data_3AQ
# 
_chem_comp.id                                    3AQ 
_chem_comp.name                                  "(4-hydroxyphenyl)acetonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-16 
_chem_comp.pdbx_modified_date                    2015-05-01 
_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                        133.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3AQ 
_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        4TXS 
_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 
3AQ C01 C1 C 0 1 Y N N -2.726 -22.459 19.939 -0.064 1.197  -0.377 C01 3AQ 1  
3AQ C02 C2 C 0 1 Y N N -2.697 -24.791 18.365 -1.401 -1.201 -0.027 C02 3AQ 2  
3AQ C03 C3 C 0 1 Y N N -3.744 -24.530 19.239 -0.064 -1.199 -0.373 C03 3AQ 3  
3AQ C04 C4 C 0 1 Y N N -1.670 -22.723 19.074 -1.400 1.201  -0.026 C04 3AQ 4  
3AQ C05 C5 C 0 1 N N N -4.980 -23.240 20.941 2.059  -0.002 -0.940 C05 3AQ 5  
3AQ C06 C6 C 0 1 N N N -5.317 -21.846 21.319 2.891  0.000  0.274  C06 3AQ 6  
3AQ O   O1 O 0 1 N N N -0.622 -24.192 17.391 -3.387 0.001  0.495  O   3AQ 7  
3AQ N   N1 N 0 1 N N N -5.472 -20.758 21.618 3.533  0.002  1.212  N   3AQ 8  
3AQ C07 C7 C 0 1 Y N N -1.649 -23.889 18.278 -2.073 0.000  0.150  C07 3AQ 9  
3AQ C   C8 C 0 1 Y N N -3.782 -23.372 20.024 0.603  -0.001 -0.552 C   3AQ 10 
3AQ H1  H1 H 0 1 N N N -2.731 -21.560 20.538 0.459  2.132  -0.518 H1  3AQ 11 
3AQ H2  H2 H 0 1 N N N -2.700 -25.686 17.761 -1.922 -2.136 0.114  H2  3AQ 12 
3AQ H3  H3 H 0 1 N N N -4.553 -25.242 19.315 0.461  -2.134 -0.503 H3  3AQ 13 
3AQ H4  H4 H 0 1 N N N -0.850 -22.023 19.010 -1.920 2.137  0.111  H4  3AQ 14 
3AQ H5  H5 H 0 1 N N N -5.851 -23.678 20.432 2.278  0.887  -1.532 H5  3AQ 15 
3AQ H6  H6 H 0 1 N N N -4.771 -23.804 21.862 2.278  -0.893 -1.529 H6  3AQ 16 
3AQ H7  H7 H 0 1 N N N 0.034  -23.505 17.419 -3.544 0.001  1.449  H7  3AQ 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 
3AQ O   C07 SING N N 1  
3AQ C07 C02 DOUB Y N 2  
3AQ C07 C04 SING Y N 3  
3AQ C02 C03 SING Y N 4  
3AQ C04 C01 DOUB Y N 5  
3AQ C03 C   DOUB Y N 6  
3AQ C01 C   SING Y N 7  
3AQ C   C05 SING N N 8  
3AQ C05 C06 SING N N 9  
3AQ C06 N   TRIP N N 10 
3AQ C01 H1  SING N N 11 
3AQ C02 H2  SING N N 12 
3AQ C03 H3  SING N N 13 
3AQ C04 H4  SING N N 14 
3AQ C05 H5  SING N N 15 
3AQ C05 H6  SING N N 16 
3AQ O   H7  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 
3AQ SMILES           ACDLabs              12.01 "N#CCc1ccc(O)cc1"                                      
3AQ InChI            InChI                1.03  "InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" 
3AQ InChIKey         InChI                1.03  AYKYOOPFBCOXSL-UHFFFAOYSA-N                            
3AQ SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(CC#N)cc1"                                      
3AQ SMILES           CACTVS               3.385 "Oc1ccc(CC#N)cc1"                                      
3AQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC#N)O"                                      
3AQ SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC#N)O"                                      
# 
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 
3AQ "SYSTEMATIC NAME" ACDLabs              12.01 "(4-hydroxyphenyl)acetonitrile"    
3AQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-hydroxyphenyl)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 
3AQ "Create component"  2014-07-16 RCSB 
3AQ "Modify descriptor" 2014-09-05 RCSB 
3AQ "Initial release"   2015-05-06 RCSB 
# 
