data_OKP
#

_chem_comp.id                                   OKP
_chem_comp.name                                 "{5-[(3-aminopropyl)amino]pentyl}boronic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H21 B N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-06-26
_chem_comp.pdbx_modified_date                   2019-09-13
_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                       188.076
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OKP
_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       6PHT
_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
OKP  C10  C1   C  0  1  N  N  N  27.809  35.436  73.432  -3.872  -0.773  -0.012  C10  OKP   1  
OKP  B11  B1   B  0  1  N  N  N  26.619  35.991  74.161  -5.182   0.093  -0.001  B11  OKP   2  
OKP  C02  C2   C  0  1  N  N  N  34.333  33.962  72.071   6.035  -0.361   0.015  C02  OKP   3  
OKP  C03  C3   C  0  1  N  N  N  34.194  34.846  73.260   4.737   0.448   0.025  C03  OKP   4  
OKP  C04  C4   C  0  1  N  N  N  33.368  35.963  72.921   3.541  -0.506   0.007  C04  OKP   5  
OKP  C06  C5   C  0  1  N  N  N  31.107  35.349  72.522   1.122  -0.615   0.001  C06  OKP   6  
OKP  C07  C6   C  0  1  N  N  N  30.086  35.162  71.441  -0.154   0.228   0.012  C07  OKP   7  
OKP  C08  C7   C  0  1  N  N  N  29.048  36.205  71.535  -1.375  -0.694  -0.005  C08  OKP   8  
OKP  C09  C8   C  0  1  N  N  N  28.719  36.455  72.934  -2.651   0.149   0.005  C09  OKP   9  
OKP  N01  N1   N  0  1  N  N  N  33.771  32.697  72.274   7.183   0.556   0.032  N01  OKP  10  
OKP  N05  N2   N  0  1  N  N  N  32.377  35.528  71.955   2.294   0.271   0.017  N05  OKP  11  
OKP  O12  O1   O  0  1  N  N  N  26.365  37.312  74.069  -6.452  -0.542  -0.013  O12  OKP  12  
OKP  O13  O2   O  0  1  N  N  N  25.868  35.151  74.885  -5.096   1.510   0.022  O13  OKP  13  
OKP  H1   H1   H  0  1  N  N  N  27.448  34.846  72.577  -3.854  -1.416   0.868  H1   OKP  14  
OKP  H2   H2   H  0  1  N  N  N  28.364  34.782  74.121  -3.850  -1.388  -0.911  H2   OKP  15  
OKP  H3   H3   H  0  1  N  N  N  35.403  33.840  71.845   6.070  -1.003   0.895  H3   OKP  16  
OKP  H4   H4   H  0  1  N  N  N  33.830  34.438  71.217   6.074  -0.975  -0.885  H4   OKP  17  
OKP  H5   H5   H  0  1  N  N  N  33.732  34.284  74.085   4.698   1.062   0.925  H5   OKP  18  
OKP  H6   H6   H  0  1  N  N  N  35.187  35.203  73.571   4.702   1.091  -0.855  H6   OKP  19  
OKP  H7   H7   H  0  1  N  N  N  33.986  36.762  72.485   3.580  -1.120  -0.892  H7   OKP  20  
OKP  H8   H8   H  0  1  N  N  N  32.865  36.340  73.824   3.576  -1.148   0.887  H8   OKP  21  
OKP  H9   H9   H  0  1  N  N  N  30.847  36.235  73.120   1.140  -1.258   0.881  H9   OKP  22  
OKP  H10  H10  H  0  1  N  N  N  31.119  34.460  73.170   1.144  -1.230  -0.899  H10  OKP  23  
OKP  H11  H11  H  0  1  N  N  N  29.618  34.173  71.551  -0.176   0.843   0.911  H11  OKP  24  
OKP  H12  H12  H  0  1  N  N  N  30.579  35.228  70.460  -0.172   0.871  -0.868  H12  OKP  25  
OKP  H13  H13  H  0  1  N  N  N  29.421  37.133  71.077  -1.353  -1.309  -0.905  H13  OKP  26  
OKP  H14  H14  H  0  1  N  N  N  28.146  35.870  71.003  -1.357  -1.337   0.875  H14  OKP  27  
OKP  H15  H15  H  0  1  N  N  N  29.642  36.439  73.532  -2.670   0.793  -0.874  H15  OKP  28  
OKP  H16  H16  H  0  1  N  N  N  28.241  37.442  73.023  -2.673   0.764   0.905  H16  OKP  29  
OKP  H17  H17  H  0  1  N  N  N  33.890  32.143  71.450   8.054   0.045   0.025  H17  OKP  30  
OKP  H18  H18  H  0  1  N  N  N  34.226  32.250  73.044   7.139   1.205  -0.740  H18  OKP  31  
OKP  H20  H20  H  0  1  N  N  N  32.676  34.659  71.560   2.267   0.921  -0.754  H20  OKP  32  
OKP  H22  H22  H  0  1  N  N  N  25.589  37.522  74.576  -7.199   0.072  -0.005  H22  OKP  33  
OKP  H19  H19  H  0  1  N  N  N  25.155  35.631  75.289  -5.955   1.956   0.027  H19  OKP  34  
#   #
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
OKP  C07  C08  SING  N  N   1  
OKP  C07  C06  SING  N  N   2  
OKP  C08  C09  SING  N  N   3  
OKP  N05  C06  SING  N  N   4  
OKP  N05  C04  SING  N  N   5  
OKP  C02  N01  SING  N  N   6  
OKP  C02  C03  SING  N  N   7  
OKP  C04  C03  SING  N  N   8  
OKP  C09  C10  SING  N  N   9  
OKP  C10  B11  SING  N  N  10  
OKP  O12  B11  SING  N  N  11  
OKP  B11  O13  SING  N  N  12  
OKP  C10  H1   SING  N  N  13  
OKP  C10  H2   SING  N  N  14  
OKP  C02  H3   SING  N  N  15  
OKP  C02  H4   SING  N  N  16  
OKP  C03  H5   SING  N  N  17  
OKP  C03  H6   SING  N  N  18  
OKP  C04  H7   SING  N  N  19  
OKP  C04  H8   SING  N  N  20  
OKP  C06  H9   SING  N  N  21  
OKP  C06  H10  SING  N  N  22  
OKP  C07  H11  SING  N  N  23  
OKP  C07  H12  SING  N  N  24  
OKP  C08  H13  SING  N  N  25  
OKP  C08  H14  SING  N  N  26  
OKP  C09  H15  SING  N  N  27  
OKP  C09  H16  SING  N  N  28  
OKP  N01  H17  SING  N  N  29  
OKP  N01  H18  SING  N  N  30  
OKP  N05  H20  SING  N  N  31  
OKP  O12  H22  SING  N  N  32  
OKP  O13  H19  SING  N  N  33  
#   #
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
OKP  SMILES            ACDLabs               12.01  "C(B(O)O)CCCCNCCCN"  
OKP  InChI             InChI                 1.03   "InChI=1S/C8H21BN2O2/c10-6-4-8-11-7-3-1-2-5-9(12)13/h11-13H,1-8,10H2"  
OKP  InChIKey          InChI                 1.03   WPADTVBHZOIAHR-UHFFFAOYSA-N  
OKP  SMILES_CANONICAL  CACTVS                3.385  "NCCCNCCCCCB(O)O"  
OKP  SMILES            CACTVS                3.385  "NCCCNCCCCCB(O)O"  
OKP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "B(CCCCCNCCCN)(O)O"  
OKP  SMILES            "OpenEye OEToolkits"  2.0.7  "B(CCCCCNCCCN)(O)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
OKP  "SYSTEMATIC NAME"  ACDLabs               12.01  "{5-[(3-aminopropyl)amino]pentyl}boronic acid"  
OKP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-(3-azanylpropylamino)pentylboronic 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
OKP  "Create component"  2019-06-26  RCSB  
OKP  "Initial release"   2019-09-18  RCSB  
##
