data_9OW
#

_chem_comp.id                                   9OW
_chem_comp.name                                 3-selanyl-L-alaninamide
_chem_comp.type                                 "L-peptide linking"
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C3 H8 N2 O Se"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-10-21
_chem_comp.pdbx_modified_date                   2022-03-11
_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                       167.068
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9OW
_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       7RNW
_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
9OW  N     N1   N   0  1  N  N  N  -6.769  -9.224  -0.309  -0.809   1.665  -0.386  N     9OW   1  
9OW  CA    C1   C   0  1  N  N  R  -5.467  -9.009  -1.000  -0.966   0.204  -0.414  CA    9OW   2  
9OW  C     C2   C   0  1  N  N  N  -4.396  -8.702   0.088  -2.377  -0.157  -0.030  C     9OW   3  
9OW  O     O1   O   0  1  N  N  N  -4.534  -9.177   1.212  -3.062   0.637   0.579  O     9OW   4  
9OW  CB    C3   C   0  1  N  N  N  -5.540  -7.949  -2.119   0.012  -0.433   0.575  CB    9OW   5  
9OW  NB    N2   N   0  1  N  Y  N  -3.298  -7.965  -0.111  -2.878  -1.363  -0.364  NB    9OW   6  
9OW  SE    SE1  SE  0  0  N  N  N  -5.333  -6.184  -1.487   1.850  -0.097  -0.014  SE    9OW   7  
9OW  H2    H1   H   0  1  N  N  N  -6.659  -9.918   0.402  -0.997   2.030   0.536  H2    9OW   8  
9OW  H     H2   H   0  1  N  N  N  -7.071  -8.366   0.107   0.110   1.936  -0.701  H     9OW   9  
9OW  HA    H4   H   0  1  N  N  N  -5.179  -9.959  -1.474  -0.757  -0.164  -1.419  HA    9OW  10  
9OW  HB2   H5   H   0  1  N  N  N  -6.519  -8.030  -2.614  -0.138   0.001   1.564  HB2   9OW  11  
9OW  HB3   H6   H   0  1  N  N  N  -4.742  -8.155  -2.848  -0.165  -1.508   0.619  HB3   9OW  12  
9OW  HNB2  H7   H   0  0  N  Y  N  -2.646  -7.828   0.635  -2.330  -1.998  -0.851  HNB2  9OW  13  
9OW  HNB1  H8   H   0  0  N  Y  N  -3.129  -7.551  -1.005  -3.787  -1.596  -0.117  HNB1  9OW  14  
9OW  HE    H9   H   0  1  N  N  N  -5.415  -5.252  -2.608   2.659  -0.815   1.110  HE    9OW  15  
#   #
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
9OW  CB  SE    SING  N  N   1  
9OW  CB  CA    SING  N  N   2  
9OW  CA  N     SING  N  N   3  
9OW  CA  C     SING  N  N   4  
9OW  NB  C     SING  N  N   5  
9OW  C   O     DOUB  N  N   6  
9OW  N   H2    SING  N  N   7  
9OW  N   H     SING  N  N   8  
9OW  CA  HA    SING  N  N   9  
9OW  CB  HB2   SING  N  N  10  
9OW  CB  HB3   SING  N  N  11  
9OW  NB  HNB2  SING  N  N  12  
9OW  NB  HNB1  SING  N  N  13  
9OW  SE  HE    SING  N  N  14  
#   #
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
9OW  SMILES            ACDLabs               12.01  "NC(=O)C(N)C[SeH]"  
9OW  InChI             InChI                 1.03   "InChI=1S/C3H8N2OSe/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1"  
9OW  InChIKey          InChI                 1.03   CLZAHPNIIBPCBI-REOHCLBHSA-N  
9OW  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](C[SeH])C(N)=O"  
9OW  SMILES            CACTVS                3.385  "N[CH](C[SeH])C(N)=O"  
9OW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C([C@@H](C(=O)N)N)[SeH]"  
9OW  SMILES            "OpenEye OEToolkits"  2.0.7  "C(C(C(=O)N)N)[SeH]"  
#   #
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
9OW  "SYSTEMATIC NAME"  ACDLabs               12.01  3-selanyl-L-alaninamide  
9OW  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{R})-2-azanyl-3-selanyl-propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9OW  "Create component"  2021-10-21  RCSB  
9OW  "Initial release"   2022-03-16  RCSB  
##
