data_W3V
#

_chem_comp.id                                   W3V
_chem_comp.name                                 "1-carbamoylpiperidine-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H12 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       172.182
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W3V
_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       5RS3
_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
W3V  N1   N1   N  0  1  N  N  N  -0.871  15.863  -4.441  -1.456  -0.101  -0.357  N1   W3V   1  
W3V  C4   C1   C  0  1  N  N  N   1.024  14.713  -3.405   0.570   1.251  -0.207  C4   W3V   2  
W3V  C5   C2   C  0  1  N  N  N   0.570  15.609  -4.536  -0.814   1.124  -0.852  C5   W3V   3  
W3V  C6   C3   C  0  1  N  N  N   0.690  12.485  -2.343   2.744   0.108   0.134  C6   W3V   4  
W3V  O2   O1   O  0  1  N  N  N   1.266  12.909  -1.367   3.626  -0.898   0.027  O2   W3V   5  
W3V  O1   O2   O  0  1  N  N  N   0.386  11.217  -2.540   3.052   1.122   0.715  O1   W3V   6  
W3V  C3   C4   C  0  1  N  N  N   0.221  13.405  -3.435   1.370  -0.026  -0.470  C3   W3V   7  
W3V  C2   C5   C  0  1  N  N  N  -1.278  13.710  -3.285   0.650  -1.220   0.162  C2   W3V   8  
W3V  C1   C6   C  0  1  N  N  N  -1.721  14.660  -4.395  -0.733  -1.375  -0.478  C1   W3V   9  
W3V  C    C7   C  0  1  N  N  N  -1.402  17.146  -4.473  -2.681  -0.058   0.201  C    W3V  10  
W3V  O    O3   O  0  1  N  N  N  -2.632  17.251  -4.551  -3.238  -1.088   0.528  O    W3V  11  
W3V  N    N2   N  0  1  N  N  N  -0.594  18.210  -4.443  -3.290   1.129   0.398  N    W3V  12  
W3V  H1   H1   H  0  1  N  N  N   2.095  14.489  -3.522   1.095   2.104  -0.638  H1   W3V  13  
W3V  H2   H2   H  0  1  N  N  N   0.859  15.223  -2.444   0.458   1.397   0.867  H2   W3V  14  
W3V  H3   H3   H  0  1  N  N  N   0.789  15.119  -5.496  -0.709   1.070  -1.936  H3   W3V  15  
W3V  H4   H4   H  0  1  N  N  N   1.111  16.565  -4.480  -1.423   1.988  -0.585  H4   W3V  16  
W3V  H5   H5   H  0  1  N  N  N   1.460  12.191  -0.776   4.494  -0.765   0.430  H5   W3V  17  
W3V  H6   H6   H  0  1  N  N  N   0.383  12.917  -4.408   1.459  -0.184  -1.544  H6   W3V  18  
W3V  H7   H7   H  0  1  N  N  N  -1.460  14.180  -2.307   1.232  -2.126  -0.005  H7   W3V  19  
W3V  H8   H8   H  0  1  N  N  N  -1.851  12.774  -3.354   0.538  -1.052   1.234  H8   W3V  20  
W3V  H9   H9   H  0  1  N  N  N  -2.762  14.964  -4.212  -1.288  -2.160   0.036  H9   W3V  21  
W3V  H10  H10  H  0  1  N  N  N  -1.655  14.138  -5.361  -0.621  -1.633  -1.531  H10  W3V  22  
W3V  H11  H11  H  0  1  N  N  N  -0.979  19.132  -4.484  -2.880   1.944   0.071  H11  W3V  23  
W3V  H12  H12  H  0  1  N  N  N   0.396  18.084  -4.379  -4.139   1.166   0.866  H12  W3V  24  
#   #
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
W3V  O   C    DOUB  N  N   1  
W3V  C5  N1   SING  N  N   2  
W3V  C5  C4   SING  N  N   3  
W3V  C   N    SING  N  N   4  
W3V  C   N1   SING  N  N   5  
W3V  N1  C1   SING  N  N   6  
W3V  C1  C2   SING  N  N   7  
W3V  C3  C4   SING  N  N   8  
W3V  C3  C2   SING  N  N   9  
W3V  C3  C6   SING  N  N  10  
W3V  O1  C6   DOUB  N  N  11  
W3V  C6  O2   SING  N  N  12  
W3V  C4  H1   SING  N  N  13  
W3V  C4  H2   SING  N  N  14  
W3V  C5  H3   SING  N  N  15  
W3V  C5  H4   SING  N  N  16  
W3V  O2  H5   SING  N  N  17  
W3V  C3  H6   SING  N  N  18  
W3V  C2  H7   SING  N  N  19  
W3V  C2  H8   SING  N  N  20  
W3V  C1  H9   SING  N  N  21  
W3V  C1  H10  SING  N  N  22  
W3V  N   H11  SING  N  N  23  
W3V  N   H12  SING  N  N  24  
#   #
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
W3V  SMILES            ACDLabs               12.01  "N1(CCC(CC1)C(O)=O)C(N)=O"  
W3V  InChI             InChI                 1.03   "InChI=1S/C7H12N2O3/c8-7(12)9-3-1-5(2-4-9)6(10)11/h5H,1-4H2,(H2,8,12)(H,10,11)"  
W3V  InChIKey          InChI                 1.03   SIYQEPJUSPTPGW-UHFFFAOYSA-N  
W3V  SMILES_CANONICAL  CACTVS                3.385  "NC(=O)N1CCC(CC1)C(O)=O"  
W3V  SMILES            CACTVS                3.385  "NC(=O)N1CCC(CC1)C(O)=O"  
W3V  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CN(CCC1C(=O)O)C(=O)N"  
W3V  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CN(CCC1C(=O)O)C(=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
W3V  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-carbamoylpiperidine-4-carboxylic acid"  
W3V  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-aminocarbonylpiperidine-4-carboxylic 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
W3V  "Create component"  2020-09-24  RCSB  
W3V  "Initial release"   2021-01-13  RCSB  
##
