data_N9J
#

_chem_comp.id                                   N9J
_chem_comp.name                                 "benzyl hydroxycarbamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H9 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-05-09
_chem_comp.pdbx_modified_date                   2019-06-07
_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                       167.162
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    N9J
_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       6OVZ
_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
N9J  CAA  C1  C  0  1  Y  N  N  -1.009  -12.490  -39.435   3.345  -1.200  -0.295  CAA  N9J   1  
N9J  CAB  C2  C  0  1  Y  N  N  -1.902  -12.879  -40.428   3.994  -0.006  -0.545  CAB  N9J   2  
N9J  CAC  C3  C  0  1  Y  N  N  -1.435  -13.484  -41.592   3.344   1.194  -0.322  CAC  N9J   3  
N9J  CAD  C4  C  0  1  Y  N  N  -0.071  -13.692  -41.760   2.045   1.199   0.152  CAD  N9J   4  
N9J  CAE  C5  C  0  1  Y  N  N   0.820  -13.300  -40.765   1.396   0.004   0.401  CAE  N9J   5  
N9J  CAF  C6  C  0  1  Y  N  N   0.351  -12.704  -39.599   2.044  -1.195   0.173  CAF  N9J   6  
N9J  CAG  C7  C  0  1  N  N  N   2.188  -13.507  -40.925  -0.020   0.010   0.918  CAG  N9J   7  
N9J  CAI  C8  C  0  1  N  N  N   3.802  -15.056  -40.321  -2.258   0.001   0.089  CAI  N9J   8  
N9J  NAK  N1  N  0  1  N  N  N   4.752  -14.294  -40.900  -3.169  -0.010  -0.904  NAK  N9J   9  
N9J  OAH  O1  O  0  1  N  N  N   2.482  -14.889  -40.641  -0.944  -0.002  -0.202  OAH  N9J  10  
N9J  OAJ  O2  O  0  1  N  N  N   4.120  -15.921  -39.506  -2.623   0.013   1.248  OAJ  N9J  11  
N9J  OAL  O3  O  0  1  N  N  N   6.209  -14.537  -40.505  -4.551  -0.006  -0.598  OAL  N9J  12  
N9J  H1   H1  H  0  1  N  N  N  -1.376  -12.020  -38.534   3.852  -2.138  -0.468  H1   N9J  13  
N9J  H2   H2  H  0  1  N  N  N  -2.961  -12.711  -40.296   5.009  -0.010  -0.914  H2   N9J  14  
N9J  H3   H3  H  0  1  N  N  N  -2.129  -13.790  -42.361   3.851   2.127  -0.517  H3   N9J  15  
N9J  H4   H4  H  0  1  N  N  N   0.297  -14.158  -42.662   1.538   2.136   0.327  H4   N9J  16  
N9J  H5   H5  H  0  1  N  N  N   1.043  -12.409  -38.824   1.536  -2.129   0.368  H5   N9J  17  
N9J  H6   H6  H  0  1  N  N  N   2.480  -13.271  -41.959  -0.185  -0.874   1.535  H6   N9J  18  
N9J  H7   H7  H  0  1  N  N  N   2.744  -12.860  -40.231  -0.185   0.906   1.515  H7   N9J  19  
N9J  H8   H8  H  0  1  N  N  N   4.511  -13.590  -41.568  -2.877  -0.020  -1.829  H8   N9J  20  
N9J  H9   H9  H  0  1  N  N  N   6.252  -15.239  -39.866  -5.126  -0.015  -1.375  H9   N9J  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
N9J  CAD  CAC  DOUB  Y  N   1  
N9J  CAD  CAE  SING  Y  N   2  
N9J  CAC  CAB  SING  Y  N   3  
N9J  CAG  CAE  SING  N  N   4  
N9J  CAG  OAH  SING  N  N   5  
N9J  NAK  OAL  SING  N  N   6  
N9J  NAK  CAI  SING  N  N   7  
N9J  CAE  CAF  DOUB  Y  N   8  
N9J  OAH  CAI  SING  N  N   9  
N9J  CAB  CAA  DOUB  Y  N  10  
N9J  CAI  OAJ  DOUB  N  N  11  
N9J  CAF  CAA  SING  Y  N  12  
N9J  CAA  H1   SING  N  N  13  
N9J  CAB  H2   SING  N  N  14  
N9J  CAC  H3   SING  N  N  15  
N9J  CAD  H4   SING  N  N  16  
N9J  CAF  H5   SING  N  N  17  
N9J  CAG  H6   SING  N  N  18  
N9J  CAG  H7   SING  N  N  19  
N9J  NAK  H8   SING  N  N  20  
N9J  OAL  H9   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
N9J  SMILES            ACDLabs               12.01  "c1cccc(c1)COC(=O)NO"  
N9J  InChI             InChI                 1.03   "InChI=1S/C8H9NO3/c10-8(9-11)12-6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)"  
N9J  InChIKey          InChI                 1.03   PQBSPTAPCMSZAA-UHFFFAOYSA-N  
N9J  SMILES_CANONICAL  CACTVS                3.385  "ONC(=O)OCc1ccccc1"  
N9J  SMILES            CACTVS                3.385  "ONC(=O)OCc1ccccc1"  
N9J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COC(=O)NO"  
N9J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)COC(=O)NO"  
#   #
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
N9J  "SYSTEMATIC NAME"  ACDLabs               12.01  "benzyl hydroxycarbamate"  
N9J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(phenylmethyl) ~{N}-oxidanylcarbamate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
N9J  "Create component"  2019-05-09  RCSB  
N9J  "Initial release"   2019-06-12  RCSB  
##
