data_04V
#

_chem_comp.id                                   04V
_chem_comp.name                                 "(2S)-pyrrolidine-2-carboximidic acid"
_chem_comp.type                                 "L-PEPTIDE LINKING"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C5 H10 N2 O"
_chem_comp.mon_nstd_parent_comp_id              PRO
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-10-02
_chem_comp.pdbx_modified_date                   2019-04-14
_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                       114.146
_chem_comp.one_letter_code                      P
_chem_comp.three_letter_code                    04V
_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       4BCB
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
04V  N7    N    N  0  1  N  N  N  38.549  37.303  81.908  -0.795  -1.137  -0.167  N7    04V   1  
04V  C6    CD   C  0  1  N  N  N  38.365  35.896  81.480  -2.208  -0.702  -0.109  C6    04V   2  
04V  C5    CG   C  0  1  N  N  N  37.854  35.995  80.049  -2.205   0.802   0.221  C5    04V   3  
04V  C4    CB   C  0  1  N  N  N  38.210  37.416  79.611  -0.712   1.192   0.315  C4    04V   4  
04V  C3    CA   C  0  1  N  N  S  38.129  38.237  80.884  -0.011   0.079  -0.505  C3    04V   5  
04V  C1    C    C  0  1  N  N  N  36.693  38.686  81.092   1.424  -0.076  -0.072  C1    04V   6  
04V  N2    N2   N  0  1  N  N  N  35.843  37.960  81.663   1.839  -1.207   0.391  N2    04V   7  
04V  OXT   OXT  O  0  1  N  Y  N  36.301  39.711  80.318   2.274   0.966  -0.169  OXT   04V   8  
04V  H61C  HD2  H  0  0  N  N  N  39.320  35.351  81.515  -2.687  -0.869  -1.074  H61C  04V   9  
04V  H62C  HD3  H  0  0  N  N  N  37.629  35.388  82.121  -2.734  -1.253   0.670  H62C  04V  10  
04V  H3    HA   H  0  1  N  N  N  38.801  39.106  80.828  -0.072   0.291  -1.572  H3    04V  11  
04V  H51C  HG2  H  0  0  N  N  N  38.352  35.254  79.406  -2.694   1.365  -0.574  H51C  04V  12  
04V  H52C  HG3  H  0  0  N  N  N  36.766  35.839  80.013  -2.703   0.980   1.174  H52C  04V  13  
04V  H41C  HB2  H  0  0  N  N  N  39.226  37.450  79.190  -0.540   2.169  -0.136  H41C  04V  14  
04V  H42C  HB3  H  0  0  N  N  N  37.491  37.784  78.864  -0.374   1.179   1.351  H42C  04V  15  
04V  H21N  HN2  H  0  0  N  N  N  34.907  38.249  81.461   2.763  -1.307   0.670  H21N  04V  16  
04V  HXT   HXT  H  0  1  N  Y  N  35.396  39.926  80.511   3.172   0.771   0.132  HXT   04V  17  
04V  H2    H    H  0  1  N  Y  N  38.008  37.463  82.734  -0.500  -1.523   0.717  H2    04V  18  
#   #
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
04V  N7   C6    SING  N  N   1  
04V  N7   C3    SING  N  N   2  
04V  C6   C5    SING  N  N   3  
04V  C5   C4    SING  N  N   4  
04V  C4   C3    SING  N  N   5  
04V  C3   C1    SING  N  N   6  
04V  C1   N2    DOUB  N  N   7  
04V  C1   OXT   SING  N  N   8  
04V  C6   H61C  SING  N  N   9  
04V  C6   H62C  SING  N  N  10  
04V  C3   H3    SING  N  N  11  
04V  C5   H51C  SING  N  N  12  
04V  C5   H52C  SING  N  N  13  
04V  C4   H41C  SING  N  N  14  
04V  C4   H42C  SING  N  N  15  
04V  N2   H21N  SING  N  N  16  
04V  OXT  HXT   SING  N  N  17  
04V  N7   H2    SING  N  N  18  
#   #
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
04V  SMILES            ACDLabs               12.01  "[N@H]=C(O)C1NCCC1"  
04V  InChI             InChI                 1.03   "InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1"  
04V  InChIKey          InChI                 1.03   VLJNHYLEOZPXFW-BYPYZUCNSA-N  
04V  SMILES_CANONICAL  CACTVS                3.385  "OC(=N)[C@@H]1CCCN1"  
04V  SMILES            CACTVS                3.385  "OC(=N)[CH]1CCCN1"  
04V  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "[H]/N=C(/[C@@H]1CCCN1)\O"  
04V  SMILES            "OpenEye OEToolkits"  1.9.2  "C1CC(NC1)C(=N)O"  
#   #
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
04V  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-pyrrolidine-2-carboximidic acid"  
04V  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2S)-pyrrolidine-2-carboximidic 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
04V  "Create component"    2012-10-02  EBI   
04V  "Initial release"     2013-03-13  RCSB  
04V  "Modify descriptor"   2014-09-05  RCSB  
04V  "Other modification"  2019-04-14  PDBE  
##
