data_9U6
#

_chem_comp.id                                   9U6
_chem_comp.name                                 "3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine"
_chem_comp.type                                 "peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C13 H18 N2 O4 Se"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-08-01
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       345.253
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    9U6
_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       6AAP
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
9U6  C15  C1   C   0  1  Y  N  N  323.351  30.780  200.144   6.048  -0.043  -0.001  C15  9U6   1  
9U6  C17  C2   C   0  1  Y  N  N  323.610  32.104  198.164   7.690   1.023  -1.380  C17  9U6   2  
9U6  C20  C3   C   0  1  Y  N  N  323.338  31.940  200.906   6.606   0.547   1.118  C20  9U6   3  
9U6  C    C4   C   0  1  N  N  N  317.005  33.416  206.631  -6.514   1.256   0.005  C    9U6   4  
9U6  CA   C5   C   0  1  N  N  R  317.668  32.186  206.006  -5.536   0.111   0.045  CA   9U6   5  
9U6  CB   C6   C   0  1  N  N  N  317.076  31.734  204.673  -4.109   0.656  -0.045  CB   9U6   6  
9U6  C8   C7   C   0  1  N  N  N  318.910  30.716  202.261  -1.129   0.142   0.014  C8   9U6   7  
9U6  C9   C8   C   0  1  N  N  N  320.415  30.950  202.376   0.028  -0.850   0.155  C9   9U6   8  
9U6  C11  C9   C   0  1  N  N  N  322.541  29.783  203.001   2.464  -0.809   0.135  C11  9U6   9  
9U6  C14  C10  C   0  1  N  N  N  323.207  29.395  200.773   4.847  -0.942   0.141  C14  9U6  10  
9U6  C16  C11  C   0  1  Y  N  N  323.486  30.868  198.771   6.588   0.198  -1.250  C16  9U6  11  
9U6  C18  C12  C   0  1  Y  N  N  323.598  33.258  198.927   8.251   1.608  -0.260  C18  9U6  12  
9U6  C19  C13  C   0  1  Y  N  N  323.453  33.179  200.300   7.707   1.372   0.989  C19  9U6  13  
9U6  N    N1   N   0  1  N  N  N  317.581  31.067  206.921  -5.788  -0.789  -1.088  N    9U6  14  
9U6  N10  N2   N   0  1  N  N  N  321.146  29.714  202.599   1.301  -0.134   0.041  N10  9U6  15  
9U6  OXT  O1   O   0  1  N  Y  N  317.240  33.699  207.836  -6.754   1.973   1.114  OXT  9U6  16  
9U6  O    O2   O   0  1  N  N  N  316.237  34.152  205.958  -7.083   1.529  -1.026  O    9U6  17  
9U6  O12  O3   O   0  1  N  N  N  322.829  30.181  204.074   2.457  -2.011   0.315  O12  9U6  18  
9U6  O13  O4   O   0  1  N  N  N  323.565  29.417  202.120   3.634  -0.151   0.030  O13  9U6  19  
9U6  SE7  SE1  SE  0  0  N  N  N  318.203  30.280  204.024  -2.832  -0.816   0.167  SE7  9U6  20  
9U6  H17  H1   H   0  1  N  N  N  323.716  32.169  197.091   8.112   1.210  -2.356  H1   9U6  21  
9U6  H20  H2   H   0  1  N  N  N  323.237  31.875  201.979   6.181   0.363   2.094  H2   9U6  22  
9U6  HA   H3   H   0  1  N  N  N  318.729  32.425  205.839  -5.656  -0.438   0.979  H3   9U6  23  
9U6  HB2  H4   H   0  1  N  N  N  317.080  32.567  203.954  -3.961   1.129  -1.016  H4   9U6  24  
9U6  HB3  H5   H   0  1  N  N  N  316.045  31.379  204.817  -3.950   1.392   0.744  H5   9U6  25  
9U6  H6   H6   H   0  1  N  N  N  318.423  31.627  201.882  -1.062   0.893   0.802  H6   9U6  26  
9U6  H7   H7   H   0  1  N  N  N  318.718  29.882  201.569  -1.072   0.630  -0.959  H7   9U6  27  
9U6  H8   H8   H   0  1  N  N  N  320.774  31.411  201.444  -0.029  -1.338   1.129  H8   9U6  28  
9U6  H9   H9   H   0  1  N  N  N  320.604  31.631  203.219  -0.039  -1.601  -0.632  H9   9U6  29  
9U6  H14  H10  H   0  1  N  N  N  322.161  29.067  200.684   4.863  -1.696  -0.647  H10  9U6  30  
9U6  H15  H11  H   0  1  N  N  N  323.859  28.688  200.239   4.873  -1.433   1.114  H11  9U6  31  
9U6  H16  H12  H   0  1  N  N  N  323.495  29.970  198.171   6.150  -0.260  -2.125  H12  9U6  32  
9U6  H18  H13  H   0  1  N  N  N  323.702  34.221  198.450   9.111   2.253  -0.361  H13  9U6  33  
9U6  H19  H14  H   0  1  N  N  N  323.430  34.079  200.896   8.145   1.829   1.863  H14  9U6  34  
9U6  H    H15  H   0  1  N  N  N  317.962  31.330  207.807  -5.682  -0.303  -1.966  H15  9U6  35  
9U6  H2   H16  H   0  1  N  Y  N  316.623  30.803  207.035  -5.187  -1.598  -1.048  H16  9U6  36  
9U6  H10  H18  H   0  1  N  N  N  320.696  28.829  202.478   1.307   0.825  -0.102  H18  9U6  37  
9U6  HXT  H19  H   0  1  N  Y  N  316.766  34.487  208.075  -7.390   2.698   1.039  H19  9U6  38  
#   #
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
9U6  C17  C16  DOUB  Y  N   1  
9U6  C17  C18  SING  Y  N   2  
9U6  C16  C15  SING  Y  N   3  
9U6  C18  C19  DOUB  Y  N   4  
9U6  C15  C14  SING  N  N   5  
9U6  C15  C20  DOUB  Y  N   6  
9U6  C19  C20  SING  Y  N   7  
9U6  C14  O13  SING  N  N   8  
9U6  O13  C11  SING  N  N   9  
9U6  C8   C9   SING  N  N  10  
9U6  C8   SE7  SING  N  N  11  
9U6  C9   N10  SING  N  N  12  
9U6  N10  C11  SING  N  N  13  
9U6  C11  O12  DOUB  N  N  14  
9U6  SE7  CB   SING  N  N  15  
9U6  CB   CA   SING  N  N  16  
9U6  O    C    DOUB  N  N  17  
9U6  CA   C    SING  N  N  18  
9U6  CA   N    SING  N  N  19  
9U6  C    OXT  SING  N  N  20  
9U6  C17  H17  SING  N  N  21  
9U6  C20  H20  SING  N  N  22  
9U6  CA   HA   SING  N  N  23  
9U6  CB   HB2  SING  N  N  24  
9U6  CB   HB3  SING  N  N  25  
9U6  C8   H6   SING  N  N  26  
9U6  C8   H7   SING  N  N  27  
9U6  C9   H8   SING  N  N  28  
9U6  C9   H9   SING  N  N  29  
9U6  C14  H14  SING  N  N  30  
9U6  C14  H15  SING  N  N  31  
9U6  C16  H16  SING  N  N  32  
9U6  C18  H18  SING  N  N  33  
9U6  C19  H19  SING  N  N  34  
9U6  N    H    SING  N  N  35  
9U6  N    H2   SING  N  N  36  
9U6  N10  H10  SING  N  N  37  
9U6  OXT  HXT  SING  N  N  38  
#   #
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
9U6  SMILES            ACDLabs               12.01  "c1(COC(=O)NCC[Se]CC(C(O)=O)N)ccccc1"  
9U6  InChI             InChI                 1.03   "InChI=1S/C13H18N2O4Se/c14-11(12(16)17)9-20-7-6-15-13(18)19-8-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m0/s1"  
9U6  InChIKey          InChI                 1.03   JNNNCAOHWXXURB-NSHDSACASA-N  
9U6  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O"  
9U6  SMILES            CACTVS                3.385  "N[CH](C[Se]CCNC(=O)OCc1ccccc1)C(O)=O"  
9U6  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)COC(=O)NCC[Se]C[C@@H](C(=O)O)N"  
9U6  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc(cc1)COC(=O)NCC[Se]CC(C(=O)O)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
9U6  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-[(2-{[(benzyloxy)carbonyl]amino}ethyl)selanyl]-L-alanine"  
9U6  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "(2~{R})-2-azanyl-3-[2-(phenylmethoxycarbonylamino)ethylselanyl]propanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
9U6  "Create component"  2018-08-01  PDBJ  
9U6  "Initial release"   2019-04-17  RCSB  
##
