data_TWP
#

_chem_comp.id                                   TWP
_chem_comp.name                                 "N-hydroxy-4-[(1H-indol-1-yl)methyl]benzamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H14 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-02
_chem_comp.pdbx_modified_date                   2020-07-17
_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                       266.295
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TWP
_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       6WDY
_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
TWP  C10  C1   C  0  1  Y  N  N  68.066  112.482  279.569  -2.635   2.003  -0.567  C10  TWP   1  
TWP  C13  C2   C  0  1  Y  N  N  69.513  110.887  280.381  -2.790  -0.081   0.259  C13  TWP   2  
TWP  C15  C3   C  0  1  Y  N  N  71.292  109.832  281.623  -3.457  -2.361   0.563  C15  TWP   3  
TWP  C17  C4   C  0  1  Y  N  N  70.934  112.182  281.903  -4.431  -1.092  -1.216  C17  TWP   4  
TWP  C03  C5   C  0  1  N  N  N  61.596  110.353  277.413   4.048  -0.101  -0.377  C03  TWP   5  
TWP  C04  C6   C  0  1  Y  N  N  63.168  110.340  277.812   2.704   0.305   0.085  C04  TWP   6  
TWP  C05  C7   C  0  1  Y  N  N  63.692  109.984  279.055   2.221   1.583  -0.201  C05  TWP   7  
TWP  C06  C8   C  0  1  Y  N  N  65.078  109.923  279.334   0.965   1.956   0.232  C06  TWP   8  
TWP  C07  C9   C  0  1  Y  N  N  66.075  110.224  278.366   0.185   1.066   0.949  C07  TWP   9  
TWP  C08  C10  C  0  1  N  N  N  67.689  110.132  278.652  -1.185   1.480   1.420  C08  TWP  10  
TWP  C11  C11  C  0  1  Y  N  N  68.899  113.108  280.427  -3.533   1.380  -1.346  C11  TWP  11  
TWP  C12  C12  C  0  1  Y  N  N  69.853  112.186  281.002  -3.665   0.012  -0.840  C12  TWP  12  
TWP  C14  C13  C  0  1  Y  N  N  70.253  109.763  280.729  -2.696  -1.282   0.955  C14  TWP  13  
TWP  C16  C14  C  0  1  Y  N  N  71.648  111.074  282.233  -4.327  -2.261  -0.514  C16  TWP  14  
TWP  C18  C15  C  0  1  Y  N  N  65.548  110.562  277.107   0.658  -0.203   1.236  C18  TWP  15  
TWP  C19  C16  C  0  1  Y  N  N  64.168  110.618  276.828   1.909  -0.590   0.803  C19  TWP  16  
TWP  N02  N1   N  0  1  N  N  N  60.678  109.444  278.160   4.511  -1.336  -0.099  N02  TWP  17  
TWP  N09  N2   N  0  1  Y  N  N  68.364  111.099  279.482  -2.176   1.144   0.394  N09  TWP  18  
TWP  O01  O1   O  0  1  N  N  N  59.346  109.250  277.976   5.799  -1.725  -0.541  O01  TWP  19  
TWP  O20  O2   O  0  1  N  N  N  61.176  110.956  276.489   4.736   0.678  -1.007  O20  TWP  20  
TWP  H1   H1   H  0  1  N  N  N  67.275  112.971  279.020  -2.318   3.029  -0.684  H1   TWP  21  
TWP  H2   H2   H  0  1  N  N  N  71.846  108.938  281.868  -3.386  -3.291   1.108  H2   TWP  22  
TWP  H3   H3   H  0  1  N  N  N  71.214  113.119  282.361  -5.103  -1.024  -2.058  H3   TWP  23  
TWP  H4   H4   H  0  1  N  N  N  63.001  109.741  279.849   2.829   2.279  -0.760  H4   TWP  24  
TWP  H5   H5   H  0  1  N  N  N  65.392  109.635  280.326   0.591   2.944   0.012  H5   TWP  25  
TWP  H6   H6   H  0  1  N  N  N  67.867  109.149  279.113  -1.426   0.954   2.344  H6   TWP  26  
TWP  H7   H7   H  0  1  N  N  N  68.181  110.170  277.669  -1.198   2.555   1.599  H7   TWP  27  
TWP  H8   H8   H  0  1  N  N  N  68.858  114.163  280.655  -4.060   1.807  -2.187  H8   TWP  28  
TWP  H9   H9   H  0  1  N  N  N  70.004  108.811  280.284  -2.029  -1.367   1.800  H9   TWP  29  
TWP  H10  H10  H  0  1  N  N  N  72.464  111.131  282.938  -4.916  -3.116  -0.808  H10  TWP  30  
TWP  H11  H11  H  0  1  N  N  N  66.239  110.791  276.310   0.044  -0.893   1.796  H11  TWP  31  
TWP  H12  H12  H  0  1  N  N  N  63.852  110.882  275.829   2.277  -1.581   1.027  H12  TWP  32  
TWP  H13  H13  H  0  1  N  N  N  61.098  108.907  278.892   3.963  -1.959   0.403  H13  TWP  33  
TWP  H14  H14  H  0  1  N  N  N  59.047  109.777  277.245   6.043  -2.628  -0.295  H14  TWP  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
TWP  O20  C03  DOUB  N  N   1  
TWP  C19  C18  DOUB  Y  N   2  
TWP  C19  C04  SING  Y  N   3  
TWP  C18  C07  SING  Y  N   4  
TWP  C03  C04  SING  N  N   5  
TWP  C03  N02  SING  N  N   6  
TWP  C04  C05  DOUB  Y  N   7  
TWP  O01  N02  SING  N  N   8  
TWP  C07  C08  SING  N  N   9  
TWP  C07  C06  DOUB  Y  N  10  
TWP  C08  N09  SING  N  N  11  
TWP  C05  C06  SING  Y  N  12  
TWP  N09  C10  SING  Y  N  13  
TWP  N09  C13  SING  Y  N  14  
TWP  C10  C11  DOUB  Y  N  15  
TWP  C13  C14  DOUB  Y  N  16  
TWP  C13  C12  SING  Y  N  17  
TWP  C11  C12  SING  Y  N  18  
TWP  C14  C15  SING  Y  N  19  
TWP  C12  C17  DOUB  Y  N  20  
TWP  C15  C16  DOUB  Y  N  21  
TWP  C17  C16  SING  Y  N  22  
TWP  C10  H1   SING  N  N  23  
TWP  C15  H2   SING  N  N  24  
TWP  C17  H3   SING  N  N  25  
TWP  C05  H4   SING  N  N  26  
TWP  C06  H5   SING  N  N  27  
TWP  C08  H6   SING  N  N  28  
TWP  C08  H7   SING  N  N  29  
TWP  C11  H8   SING  N  N  30  
TWP  C14  H9   SING  N  N  31  
TWP  C16  H10  SING  N  N  32  
TWP  C18  H11  SING  N  N  33  
TWP  C19  H12  SING  N  N  34  
TWP  N02  H13  SING  N  N  35  
TWP  O01  H14  SING  N  N  36  
#   #
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
TWP  SMILES            ACDLabs               12.01  "c2cc1c(cccc1)n2Cc3ccc(C(NO)=O)cc3"  
TWP  InChI             InChI                 1.03   "InChI=1S/C16H14N2O2/c19-16(17-20)14-7-5-12(6-8-14)11-18-10-9-13-3-1-2-4-15(13)18/h1-10,20H,11H2,(H,17,19)"  
TWP  InChIKey          InChI                 1.03   SUWMPMSWSJBENV-UHFFFAOYSA-N  
TWP  SMILES_CANONICAL  CACTVS                3.385  "ONC(=O)c1ccc(Cn2ccc3ccccc23)cc1"  
TWP  SMILES            CACTVS                3.385  "ONC(=O)c1ccc(Cn2ccc3ccccc23)cc1"  
TWP  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)ccn2Cc3ccc(cc3)C(=O)NO"  
TWP  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)ccn2Cc3ccc(cc3)C(=O)NO"  
#   #
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
TWP  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-hydroxy-4-[(1H-indol-1-yl)methyl]benzamide"  
TWP  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(indol-1-ylmethyl)-~{N}-oxidanyl-benzamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TWP  "Create component"  2020-04-02  RCSB  
TWP  "Initial release"   2020-07-22  RCSB  
##
