data_NYK
# 
_chem_comp.id                                    NYK 
_chem_comp.name                                  "[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-11 
_chem_comp.pdbx_modified_date                    2016-03-18 
_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                        172.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYK 
_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        5FYZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
NYK C01  C01  C 0 1 N N N 86.288 65.942 13.592 -1.499 -1.168 -0.513 C01  NYK 1  
NYK C02  C02  C 0 1 N N N 85.086 66.191 12.722 -2.944 -1.019 -0.276 C02  NYK 2  
NYK N03  N03  N 0 1 N N N 84.168 66.362 12.082 -4.060 -0.905 -0.092 N03  NYK 3  
NYK C04  C04  C 0 1 N N S 86.258 64.611 14.311 -0.727 -0.291 0.475  C04  NYK 4  
NYK C05  C05  C 0 1 N N N 87.505 64.531 15.074 -0.986 1.174  0.199  C05  NYK 5  
NYK N06  N06  N 0 1 N N N 88.220 63.366 14.673 0.195  1.733  -0.112 N06  NYK 6  
NYK C07  C07  C 0 1 Y N N 87.436 62.688 13.617 1.241  0.810  -0.080 C07  NYK 7  
NYK C08  C08  C 0 1 Y N N 87.706 61.508 12.896 2.602  0.966  -0.333 C08  NYK 8  
NYK C09  C09  C 0 1 Y N N 86.785 61.057 11.947 3.454  -0.115 -0.235 C09  NYK 9  
NYK C10  C10  C 0 1 Y N N 85.601 61.788 11.712 2.965  -1.360 0.114  C10  NYK 10 
NYK C11  C11  C 0 1 Y N N 85.335 62.969 12.422 1.613  -1.523 0.366  C11  NYK 11 
NYK C12  C12  C 0 1 Y N N 86.256 63.430 13.386 0.762  -0.446 0.269  C12  NYK 12 
NYK O13  O13  O 0 1 N N N 87.846 65.325 15.918 -2.059 1.738  0.249  O13  NYK 13 
NYK H01  H01  H 0 1 N N N 87.187 65.974 12.959 -1.213 -2.210 -0.375 H01  NYK 14 
NYK H01A H01A H 0 0 N N N 86.342 66.742 14.345 -1.265 -0.859 -1.532 H01A NYK 15 
NYK H04  H04  H 0 1 N N N 85.388 64.567 14.983 -1.001 -0.541 1.500  H04  NYK 16 
NYK HN06 HN06 H 0 0 N N N 89.098 63.060 15.041 0.308  2.671  -0.334 HN06 NYK 17 
NYK H08  H08  H 0 1 N N N 88.617 60.957 13.075 2.992  1.936  -0.606 H08  NYK 18 
NYK H09  H09  H 0 1 N N N 86.979 60.150 11.394 4.508  0.012  -0.432 H09  NYK 19 
NYK H10  H10  H 0 1 N N N 84.892 61.435 10.978 3.635  -2.204 0.189  H10  NYK 20 
NYK H11  H11  H 0 1 N N N 84.428 63.523 12.231 1.228  -2.495 0.639  H11  NYK 21 
# 
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 
NYK C01 C02  SING N N 1  
NYK C01 C04  SING N N 2  
NYK C02 N03  TRIP N N 3  
NYK C04 C05  SING N N 4  
NYK C04 C12  SING N N 5  
NYK C05 N06  SING N N 6  
NYK C05 O13  DOUB N N 7  
NYK N06 C07  SING N N 8  
NYK C07 C08  DOUB Y N 9  
NYK C07 C12  SING Y N 10 
NYK C08 C09  SING Y N 11 
NYK C09 C10  DOUB Y N 12 
NYK C10 C11  SING Y N 13 
NYK C11 C12  DOUB Y N 14 
NYK C01 H01  SING N N 15 
NYK C01 H01A SING N N 16 
NYK C04 H04  SING N N 17 
NYK N06 HN06 SING N N 18 
NYK C08 H08  SING N N 19 
NYK C09 H09  SING N N 20 
NYK C10 H10  SING N N 21 
NYK C11 H11  SING N N 22 
# 
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 
NYK SMILES           ACDLabs              12.01 "C(C#N)C1C(Nc2ccccc12)=O"                                                              
NYK InChI            InChI                1.03  "InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1" 
NYK InChIKey         InChI                1.03  HGYKSFCCBATMSI-QMMMGPOBSA-N                                                            
NYK SMILES_CANONICAL CACTVS               3.385 "O=C1Nc2ccccc2[C@@H]1CC#N"                                                             
NYK SMILES           CACTVS               3.385 "O=C1Nc2ccccc2[CH]1CC#N"                                                               
NYK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[C@@H](C(=O)N2)CC#N"                                                       
NYK SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(C(=O)N2)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 
NYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3S)-2-oxidanylidene-1,3-dihydroindol-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 
NYK "Create component" 2016-03-11 EBI  
NYK "Initial release"  2016-03-23 RCSB 
# 
