data_KBF
#

_chem_comp.id                                   KBF
_chem_comp.name                                 "3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H17 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-02-22
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       271.311
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    KBF
_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       5ZC6
_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
KBF  C3   C1   C  0  1  Y  N  N  -10.174   -9.200   7.238   3.579   0.004   0.068  C3   KBF   1  
KBF  C4   C2   C  0  1  Y  N  N   -9.575   -8.132   6.520   4.910   0.455   0.111  C4   KBF   2  
KBF  C5   C3   C  0  1  Y  N  N   -8.310   -7.692   6.842   5.177   1.784  -0.011  C5   KBF   3  
KBF  C6   C4   C  0  1  Y  N  N   -7.590   -8.299   7.893   4.149   2.711  -0.178  C6   KBF   4  
KBF  C7   C5   C  0  1  Y  N  N   -8.146   -9.337   8.605   2.849   2.313  -0.224  C7   KBF   5  
KBF  C8   C6   C  0  1  Y  N  N   -9.449   -9.811   8.294   2.533   0.948  -0.102  C8   KBF   6  
KBF  C9   C7   C  0  1  Y  N  N  -10.038  -10.878   9.016   1.203   0.506  -0.146  C9   KBF   7  
KBF  C10  C8   C  0  1  Y  N  N  -11.311  -11.351   8.725   0.928  -0.846  -0.021  C10  KBF   8  
KBF  C1   C9   C  0  1  Y  N  N  -12.023  -10.716   7.651   1.975  -1.776   0.148  C1   KBF   9  
KBF  O1   O1   O  0  1  N  N  N  -13.285  -11.106   7.282   1.688  -3.097   0.267  O1   KBF  10  
KBF  C2   C10  C  0  1  Y  N  N  -11.473   -9.675   6.932   3.274  -1.360   0.197  C2   KBF  11  
KBF  C11  C11  C  0  1  N  N  N  -11.840  -12.442   9.508  -0.470  -1.317  -0.066  C11  KBF  12  
KBF  N    N1   N  0  1  N  N  N  -13.165  -12.791   9.408  -1.474  -0.432  -0.227  N    KBF  13  
KBF  C12  C12  C  0  1  N  N  N  -13.801  -13.942  10.087  -2.862  -0.900  -0.271  C12  KBF  14  
KBF  O2   O2   O  0  1  N  N  N  -11.153  -13.097  10.293  -0.716  -2.503   0.043  O2   KBF  15  
KBF  C15  C13  C  0  1  N  N  N  -13.427  -14.529   6.836  -6.032   1.106  -0.063  C15  KBF  16  
KBF  C14  C14  C  0  1  N  N  N  -14.530  -14.869   7.821  -5.275  -0.169  -0.510  C14  KBF  17  
KBF  C13  C15  C  0  1  N  N  R  -13.764  -15.134   9.115  -3.797   0.296  -0.460  C13  KBF  18  
KBF  O3   O3   O  0  1  N  N  N  -12.408  -15.419   8.753  -3.756   1.162   0.695  O3   KBF  19  
KBF  C16  C16  C  0  1  N  N  N  -12.260  -15.356   7.343  -4.969   1.933   0.686  C16  KBF  20  
KBF  H2   H1   H  0  1  N  N  N  -10.116   -7.660   5.713   5.718  -0.250   0.240  H2   KBF  21  
KBF  H3   H2   H  0  1  N  N  N   -7.867   -6.878   6.287   6.201   2.126   0.023  H3   KBF  22  
KBF  H4   H3   H  0  1  N  N  N   -6.599   -7.948   8.139   4.389   3.760  -0.272  H4   KBF  23  
KBF  H5   H4   H  0  1  N  N  N   -7.587   -9.796   9.407   2.063   3.043  -0.354  H5   KBF  24  
KBF  H6   H5   H  0  1  N  N  N   -9.480  -11.338   9.818   0.398   1.215  -0.274  H6   KBF  25  
KBF  H22  H6   H  0  1  N  N  N  -13.570  -11.824   7.835   1.664  -3.572  -0.575  H22  KBF  26  
KBF  H1   H7   H  0  1  N  N  N  -12.036   -9.219   6.131   4.067  -2.082   0.326  H1   KBF  27  
KBF  H21  H8   H  0  1  N  N  N  -13.747  -12.221   8.829  -1.278   0.514  -0.313  H21  KBF  28  
KBF  H8   H9   H  0  1  N  N  N  -14.843  -13.698  10.342  -2.986  -1.593  -1.103  H8   KBF  29  
KBF  H7   H10  H  0  1  N  N  N  -13.247  -14.189  11.005  -3.105  -1.406   0.664  H7   KBF  30  
KBF  H12  H11  H  0  1  N  N  N  -13.192  -13.455   6.859  -6.401   1.654  -0.930  H12  KBF  31  
KBF  H13  H12  H  0  1  N  N  N  -13.705  -14.821   5.813  -6.854   0.847   0.604  H13  KBF  32  
KBF  H10  H13  H  0  1  N  N  N  -15.228  -14.027   7.940  -5.449  -0.989   0.187  H10  KBF  33  
KBF  H11  H14  H  0  1  N  N  N  -15.085  -15.763   7.500  -5.559  -0.454  -1.523  H11  KBF  34  
KBF  H9   H15  H  0  1  N  N  N  -14.210  -16.006   9.615  -3.537   0.846  -1.364  H9   KBF  35  
KBF  H15  H16  H  0  1  N  N  N  -12.291  -16.367   6.910  -4.803   2.878   0.169  H15  KBF  36  
KBF  H14  H17  H  0  1  N  N  N  -11.307  -14.874   7.080  -5.297   2.120   1.708  H14  KBF  37  
#   #
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
KBF  C4   C5   DOUB  Y  N   1  
KBF  C4   C3   SING  Y  N   2  
KBF  C15  C16  SING  N  N   3  
KBF  C15  C14  SING  N  N   4  
KBF  C5   C6   SING  Y  N   5  
KBF  C2   C3   DOUB  Y  N   6  
KBF  C2   C1   SING  Y  N   7  
KBF  C3   C8   SING  Y  N   8  
KBF  O1   C1   SING  N  N   9  
KBF  C16  O3   SING  N  N  10  
KBF  C1   C10  DOUB  Y  N  11  
KBF  C14  C13  SING  N  N  12  
KBF  C6   C7   DOUB  Y  N  13  
KBF  C8   C7   SING  Y  N  14  
KBF  C8   C9   DOUB  Y  N  15  
KBF  C10  C9   SING  Y  N  16  
KBF  C10  C11  SING  N  N  17  
KBF  O3   C13  SING  N  N  18  
KBF  C13  C12  SING  N  N  19  
KBF  N    C11  SING  N  N  20  
KBF  N    C12  SING  N  N  21  
KBF  C11  O2   DOUB  N  N  22  
KBF  C4   H2   SING  N  N  23  
KBF  C5   H3   SING  N  N  24  
KBF  C6   H4   SING  N  N  25  
KBF  C7   H5   SING  N  N  26  
KBF  C9   H6   SING  N  N  27  
KBF  O1   H22  SING  N  N  28  
KBF  C2   H1   SING  N  N  29  
KBF  N    H21  SING  N  N  30  
KBF  C12  H8   SING  N  N  31  
KBF  C12  H7   SING  N  N  32  
KBF  C15  H12  SING  N  N  33  
KBF  C15  H13  SING  N  N  34  
KBF  C14  H10  SING  N  N  35  
KBF  C14  H11  SING  N  N  36  
KBF  C13  H9   SING  N  N  37  
KBF  C16  H15  SING  N  N  38  
KBF  C16  H14  SING  N  N  39  
#   #
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
KBF  InChI             InChI                 1.03   "InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1"  
KBF  InChIKey          InChI                 1.03   DBYOJRHWEJEBCL-CYBMUJFWSA-N  
KBF  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3"  
KBF  SMILES            CACTVS                3.385  "Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3"  
KBF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O"  
KBF  SMILES            "OpenEye OEToolkits"  2.0.6  "c1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O"  
#
_pdbx_chem_comp_identifier.comp_id          KBF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
KBF  "Create component"               2018-02-22  RCSB  
KBF  "Modify model coordinates code"  2018-03-06  RCSB  
KBF  "Initial release"                2018-09-12  RCSB  
KBF  "Modify synonyms"                2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     KBF
_pdbx_chem_comp_synonyms.name        "3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
