data_FWO
#

_chem_comp.id                                   FWO
_chem_comp.name                                 "(2S)-2-[[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H18 N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-25
_chem_comp.pdbx_modified_date                   2020-12-25
_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                       246.260
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FWO
_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       7CF6
_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
FWO  C10  C1   C  0  1  N  N  S  22.532  -18.481  -62.899   1.969   0.429   0.128  C10  FWO   1  
FWO  C13  C2   C  0  1  N  N  N  18.769  -17.555  -62.123  -1.752  -0.156  -0.555  C13  FWO   2  
FWO  C15  C3   C  0  1  N  N  N  23.578  -17.359  -62.843   2.210   1.912   0.014  C15  FWO   3  
FWO  C17  C4   C  0  1  N  N  N  16.332  -17.865  -61.409  -4.219  -0.179  -0.305  C17  FWO   4  
FWO  O01  O1   O  0  1  N  N  N  24.536  -17.414  -61.980   3.311   2.457   0.554  O01  FWO   5  
FWO  O02  O2   O  0  1  N  N  N  20.186  -19.206  -61.170  -0.463   0.579   1.280  O02  FWO   6  
FWO  O03  O3   O  0  1  N  N  N  23.493  -16.394  -63.675   1.412   2.611  -0.564  O03  FWO   7  
FWO  O04  O4   O  0  1  N  N  N  16.014  -18.840  -62.156  -4.797  -1.233  -0.180  O04  FWO   8  
FWO  O05  O5   O  0  1  N  N  N  15.416  -17.042  -61.079  -4.738   0.783  -1.084  O05  FWO   9  
FWO  N06  N1   N  0  1  N  N  N  21.181  -17.899  -62.852   0.710   0.086  -0.537  N06  FWO  10  
FWO  N07  N2   N  0  1  N  N  N  18.275  -18.693  -59.973  -2.798  -0.889   1.534  N07  FWO  11  
FWO  C08  C5   C  0  1  N  N  N  22.716  -19.248  -64.221   3.120  -0.328  -0.538  C08  FWO  12  
FWO  C09  C6   C  0  1  N  N  N  24.162  -19.387  -64.746   2.918  -1.832  -0.349  C09  FWO  13  
FWO  C11  C7   C  0  1  N  N  N  24.212  -19.357  -66.283   3.987  -2.593  -1.136  C11  FWO  14  
FWO  C12  C8   C  0  1  N  N  N  24.737  -20.705  -64.203   3.035  -2.180   1.137  C12  FWO  15  
FWO  C14  C9   C  0  1  N  N  N  20.089  -18.320  -61.969  -0.456   0.196   0.129  C14  FWO  16  
FWO  C16  C10  C  0  1  N  N  S  17.808  -17.662  -60.915  -2.916   0.055   0.415  C16  FWO  17  
FWO  H1   H1   H  0  1  N  N  N  22.683  -19.167  -62.053   1.911   0.150   1.180  H1   FWO  18  
FWO  H2   H2   H  0  1  N  N  N  19.006  -16.492  -62.277  -1.887   0.481  -1.429  H2   FWO  19  
FWO  H3   H3   H  0  1  N  N  N  18.248  -17.947  -63.009  -1.725  -1.200  -0.868  H3   FWO  20  
FWO  H4   H4   H  0  1  N  N  N  25.104  -16.660  -62.088   3.423   3.412   0.455  H4   FWO  21  
FWO  H5   H5   H  0  1  N  N  N  14.593  -17.310  -61.471  -5.575   0.587  -1.525  H5   FWO  22  
FWO  H6   H6   H  0  1  N  N  N  20.990  -17.146  -63.481   0.715  -0.220  -1.458  H6   FWO  23  
FWO  H7   H7   H  0  1  N  N  N  17.644  -18.749  -59.200  -3.518  -0.726   2.222  H7   FWO  24  
FWO  H8   H8   H  0  1  N  N  N  18.311  -19.577  -60.438  -2.820  -1.843   1.206  H8   FWO  25  
FWO  H10  H10  H  0  1  N  N  N  22.130  -18.728  -64.993   3.141  -0.094  -1.602  H10  FWO  26  
FWO  H11  H11  H  0  1  N  N  N  22.315  -20.262  -64.077   4.064  -0.028  -0.082  H11  FWO  27  
FWO  H12  H12  H  0  1  N  N  N  24.761  -18.551  -64.356   1.930  -2.115  -0.712  H12  FWO  28  
FWO  H13  H13  H  0  1  N  N  N  25.255  -19.458  -66.619   3.873  -3.663  -0.963  H13  FWO  29  
FWO  H14  H14  H  0  1  N  N  N  23.615  -20.189  -66.685   3.873  -2.384  -2.200  H14  FWO  30  
FWO  H15  H15  H  0  1  N  N  N  23.802  -18.403  -66.645   4.976  -2.275  -0.807  H15  FWO  31  
FWO  H16  H16  H  0  1  N  N  N  24.690  -20.701  -63.104   2.273  -1.638   1.697  H16  FWO  32  
FWO  H17  H17  H  0  1  N  N  N  24.149  -21.549  -64.592   2.891  -3.252   1.271  H17  FWO  33  
FWO  H18  H18  H  0  1  N  N  N  25.784  -20.808  -64.524   4.023  -1.898   1.499  H18  FWO  34  
FWO  H19  H19  H  0  1  N  N  N  17.837  -16.693  -60.395  -2.890   1.076   0.797  H19  FWO  35  
#   #
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
FWO  C11  C09  SING  N  N   1  
FWO  C09  C08  SING  N  N   2  
FWO  C09  C12  SING  N  N   3  
FWO  C08  C10  SING  N  N   4  
FWO  O03  C15  DOUB  N  N   5  
FWO  C10  N06  SING  N  N   6  
FWO  C10  C15  SING  N  N   7  
FWO  N06  C14  SING  N  N   8  
FWO  C15  O01  SING  N  N   9  
FWO  O04  C17  DOUB  N  N  10  
FWO  C13  C14  SING  N  N  11  
FWO  C13  C16  SING  N  N  12  
FWO  C14  O02  DOUB  N  N  13  
FWO  C17  O05  SING  N  N  14  
FWO  C17  C16  SING  N  N  15  
FWO  C16  N07  SING  N  N  16  
FWO  C10  H1   SING  N  N  17  
FWO  C13  H2   SING  N  N  18  
FWO  C13  H3   SING  N  N  19  
FWO  O01  H4   SING  N  N  20  
FWO  O05  H5   SING  N  N  21  
FWO  N06  H6   SING  N  N  22  
FWO  N07  H7   SING  N  N  23  
FWO  N07  H8   SING  N  N  24  
FWO  C08  H10  SING  N  N  25  
FWO  C08  H11  SING  N  N  26  
FWO  C09  H12  SING  N  N  27  
FWO  C11  H13  SING  N  N  28  
FWO  C11  H14  SING  N  N  29  
FWO  C11  H15  SING  N  N  30  
FWO  C12  H16  SING  N  N  31  
FWO  C12  H17  SING  N  N  32  
FWO  C12  H18  SING  N  N  33  
FWO  C16  H19  SING  N  N  34  
#   #
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
FWO  InChI             InChI                 1.03   "InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1"  
FWO  InChIKey          InChI                 1.03   IYJILWQAFPUBHP-BQBZGAKWSA-N  
FWO  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O"  
FWO  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)C[CH](N)C(O)=O)C(O)=O"  
FWO  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N"  
FWO  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)O)NC(=O)CC(C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          FWO
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S})-2-[[(3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoic 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
FWO  "Create component"  2020-06-25  PDBJ  
FWO  "Initial release"   2020-12-30  RCSB  
##
