data_BB2
#

_chem_comp.id                                   BB2
_chem_comp.name                                 ACTINONIN
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H35 N3 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-10-23
_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                       385.498
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BB2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1G2A
_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
BB2  C5    C5    C  0  1  N  N  N  42.464   3.563  14.593   1.796   0.328   2.612  C5    BB2   1  
BB2  C3    C3    C  0  1  N  N  N  42.232   3.033  16.014   2.363  -0.398   3.804  C3    BB2   2  
BB2  O4    O4    O  0  1  N  N  N  41.258   3.517  16.618   1.667  -1.164   4.436  O4    BB2   3  
BB2  N1    N1    N  0  1  N  N  N  42.850   1.935  16.426   3.645  -0.196   4.169  N1    BB2   4  
BB2  O2    O2    O  0  1  N  N  N  42.770   1.490  17.570   4.179  -0.879   5.289  O2    BB2   5  
BB2  C6    C6    C  0  1  N  N  R  43.306   4.897  14.674   0.365  -0.149   2.357  C6    BB2   6  
BB2  C12   C12   C  0  1  N  N  N  43.407   5.693  13.366  -0.139   0.442   1.067  C12   BB2   7  
BB2  O13   O13   O  0  1  N  N  N  43.294   5.169  12.266  -1.122   1.152   1.069  O13   BB2   8  
BB2  C7    C7    C  0  1  N  N  N  44.756   4.351  14.907  -0.534   0.297   3.511  C7    BB2   9  
BB2  C8    C8    C  0  1  N  N  N  45.725   5.521  15.151  -1.925  -0.318   3.341  C8    BB2  10  
BB2  C9    C9    C  0  1  N  N  N  47.144   5.027  15.405  -2.786   0.022   4.559  C9    BB2  11  
BB2  C10   C10   C  0  1  N  N  N  48.063   6.112  15.964  -4.176  -0.594   4.389  C10   BB2  12  
BB2  C11   C11   C  0  1  N  N  N  48.249   7.267  15.041  -5.037  -0.253   5.607  C11   BB2  13  
BB2  N14   N14   N  0  1  N  N  N  43.367   7.001  13.505   0.501   0.183  -0.089  N14   BB2  14  
BB2  C15   C15   C  0  1  N  N  S  43.677   7.933  12.436   0.010   0.758  -1.344  C15   BB2  15  
BB2  C16   C16   C  0  1  N  N  N  42.491   8.818  12.047   0.675   2.116  -1.576  C16   BB2  16  
BB2  C18   C18   C  0  1  N  N  N  41.852   9.437  13.272   2.189   1.929  -1.699  C18   BB2  17  
BB2  C17   C17   C  0  1  N  N  N  41.497   7.919  11.311   0.132   2.736  -2.865  C17   BB2  18  
BB2  C19   C19   C  0  1  N  N  N  44.849   8.794  12.912   0.344  -0.166  -2.485  C19   BB2  19  
BB2  O20   O20   O  0  1  N  N  N  44.940   9.116  14.091   1.378  -0.798  -2.471  O20   BB2  20  
BB2  N21   N21   N  0  1  N  N  N  45.712   9.178  11.997  -0.507  -0.290  -3.523  N21   BB2  21  
BB2  C22   C22   C  0  1  N  N  S  46.891   9.970  12.309  -0.308  -1.155  -4.695  C22   BB2  22  
BB2  C23   C23   C  0  1  N  N  N  45.662   8.770  10.566  -1.788   0.422  -3.673  C23   BB2  23  
BB2  C24   C24   C  0  1  N  N  N  46.865   9.469   9.980  -2.631  -0.470  -4.618  C24   BB2  24  
BB2  C25   C25   C  0  1  N  N  N  47.808   9.648  11.128  -1.549  -0.993  -5.599  C25   BB2  25  
BB2  C26   C26   C  0  1  N  N  N  46.635  11.465  12.426   0.949  -0.735  -5.457  C26   BB2  26  
BB2  O27   O27   O  0  1  N  N  N  47.567  12.176  12.905   1.119  -1.578  -6.598  O27   BB2  27  
BB2  H51   1H5   H  0  1  N  N  N  42.935   2.802  13.927   2.410   0.122   1.735  H51   BB2  28  
BB2  H52   2H5   H  0  1  N  N  N  41.511   3.695  14.028   1.791   1.400   2.809  H52   BB2  29  
BB2  HN1   HN1   H  0  1  N  N  N  43.441   1.381  15.805   4.203   0.415   3.664  HN1   BB2  30  
BB2  HO2   HO2   H  0  1  N  N  N  43.212   0.703  17.865   5.099  -0.596   5.376  HO2   BB2  31  
BB2  H6    H6    H  0  1  N  N  N  42.846   5.573  15.431   0.353  -1.237   2.287  H6    BB2  32  
BB2  H71   1H7   H  0  1  N  N  N  44.792   3.599  15.729  -0.616   1.384   3.507  H71   BB2  33  
BB2  H72   2H7   H  0  1  N  N  N  45.094   3.694  14.071  -0.104  -0.032   4.456  H72   BB2  34  
BB2  H81   1H8   H  0  1  N  N  N  45.693   6.258  14.315  -1.834  -1.401   3.252  H81   BB2  35  
BB2  H82   2H8   H  0  1  N  N  N  45.368   6.180  15.976  -2.392   0.081   2.441  H82   BB2  36  
BB2  H91   1H9   H  0  1  N  N  N  47.140   4.129  16.066  -2.877   1.104   4.648  H91   BB2  37  
BB2  H92   2H9   H  0  1  N  N  N  47.578   4.573  14.483  -2.318  -0.378   5.458  H92   BB2  38  
BB2  H101  1H10  H  0  0  N  N  N  47.704   6.457  16.961  -4.085  -1.676   4.300  H101  BB2  39  
BB2  H102  2H10  H  0  0  N  N  N  49.047   5.681  16.260  -4.644  -0.193   3.489  H102  BB2  40  
BB2  H111  1H11  H  0  0  N  N  N  48.919   8.058  15.449  -6.027  -0.692   5.486  H111  BB2  41  
BB2  H112  2H11  H  0  0  N  N  N  48.607   6.921  14.043  -4.569  -0.653   6.506  H112  BB2  42  
BB2  H113  3H11  H  0  0  N  N  N  47.264   7.698  14.744  -5.128   0.829   5.696  H113  BB2  43  
BB2  H14   H14   H  0  1  N  N  N  43.095   7.293  14.443   1.287  -0.384  -0.091  H14   BB2  44  
BB2  H15   H15   H  0  1  N  N  N  43.934   7.355  11.517  -1.070   0.888  -1.285  H15   BB2  45  
BB2  H16   H16   H  0  1  N  N  N  42.822   9.662  11.398   0.458   2.776  -0.736  H16   BB2  46  
BB2  H181  1H18  H  0  0  N  N  N  40.987  10.081  12.988   2.663   2.896  -1.865  H181  BB2  47  
BB2  H182  2H18  H  0  0  N  N  N  41.559   8.662  14.019   2.576   1.487  -0.781  H182  BB2  48  
BB2  H183  3H18  H  0  0  N  N  N  42.596   9.993  13.887   2.406   1.269  -2.539  H183  BB2  49  
BB2  H171  1H17  H  0  0  N  N  N  40.632   8.563  11.027   0.319   2.061  -3.700  H171  BB2  50  
BB2  H172  2H17  H  0  0  N  N  N  41.947   7.380  10.444  -0.940   2.902  -2.765  H172  BB2  51  
BB2  H173  3H17  H  0  0  N  N  N  41.200   7.017  11.896   0.631   3.688  -3.049  H173  BB2  52  
BB2  H22   H22   H  0  1  N  N  N  47.309   9.719  13.311  -0.217  -2.192  -4.373  H22   BB2  53  
BB2  H231  1H23  H  0  0  N  N  N  45.631   7.668  10.394  -2.282   0.522  -2.706  H231  BB2  54  
BB2  H232  2H23  H  0  0  N  N  N  44.697   8.988  10.051  -1.627   1.402  -4.121  H232  BB2  55  
BB2  H241  1H24  H  0  0  N  N  N  47.312   8.940   9.106  -3.092  -1.293  -4.071  H241  BB2  56  
BB2  H242  2H24  H  0  0  N  N  N  46.620  10.416   9.445  -3.383   0.117  -5.143  H242  BB2  57  
BB2  H251  1H25  H  0  0  N  N  N  48.610  10.401  10.950  -1.845  -1.951  -6.026  H251  BB2  58  
BB2  H252  2H25  H  0  0  N  N  N  48.491   8.784  11.299  -1.356  -0.262  -6.385  H252  BB2  59  
BB2  H261  1H26  H  0  0  N  N  N  46.334  11.868  11.430   0.848   0.300  -5.783  H261  BB2  60  
BB2  H262  2H26  H  0  0  N  N  N  45.700  11.636  13.009   1.817  -0.827  -4.805  H262  BB2  61  
BB2  H27   H27   H  0  1  N  N  N  47.407  13.109  12.978   1.920  -1.280  -7.049  H27   BB2  62  
#   #
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
BB2  C5   C3    SING  N  N   1  
BB2  C5   C6    SING  N  N   2  
BB2  C5   H51   SING  N  N   3  
BB2  C5   H52   SING  N  N   4  
BB2  C3   O4    DOUB  N  N   5  
BB2  C3   N1    SING  N  N   6  
BB2  N1   O2    SING  N  N   7  
BB2  N1   HN1   SING  N  N   8  
BB2  O2   HO2   SING  N  N   9  
BB2  C6   C12   SING  N  N  10  
BB2  C6   C7    SING  N  N  11  
BB2  C6   H6    SING  N  N  12  
BB2  C12  O13   DOUB  N  N  13  
BB2  C12  N14   SING  N  N  14  
BB2  C7   C8    SING  N  N  15  
BB2  C7   H71   SING  N  N  16  
BB2  C7   H72   SING  N  N  17  
BB2  C8   C9    SING  N  N  18  
BB2  C8   H81   SING  N  N  19  
BB2  C8   H82   SING  N  N  20  
BB2  C9   C10   SING  N  N  21  
BB2  C9   H91   SING  N  N  22  
BB2  C9   H92   SING  N  N  23  
BB2  C10  C11   SING  N  N  24  
BB2  C10  H101  SING  N  N  25  
BB2  C10  H102  SING  N  N  26  
BB2  C11  H111  SING  N  N  27  
BB2  C11  H112  SING  N  N  28  
BB2  C11  H113  SING  N  N  29  
BB2  N14  C15   SING  N  N  30  
BB2  N14  H14   SING  N  N  31  
BB2  C15  C16   SING  N  N  32  
BB2  C15  C19   SING  N  N  33  
BB2  C15  H15   SING  N  N  34  
BB2  C16  C18   SING  N  N  35  
BB2  C16  C17   SING  N  N  36  
BB2  C16  H16   SING  N  N  37  
BB2  C18  H181  SING  N  N  38  
BB2  C18  H182  SING  N  N  39  
BB2  C18  H183  SING  N  N  40  
BB2  C17  H171  SING  N  N  41  
BB2  C17  H172  SING  N  N  42  
BB2  C17  H173  SING  N  N  43  
BB2  C19  O20   DOUB  N  N  44  
BB2  C19  N21   SING  N  N  45  
BB2  N21  C22   SING  N  N  46  
BB2  N21  C23   SING  N  N  47  
BB2  C22  C25   SING  N  N  48  
BB2  C22  C26   SING  N  N  49  
BB2  C22  H22   SING  N  N  50  
BB2  C23  C24   SING  N  N  51  
BB2  C23  H231  SING  N  N  52  
BB2  C23  H232  SING  N  N  53  
BB2  C24  C25   SING  N  N  54  
BB2  C24  H241  SING  N  N  55  
BB2  C24  H242  SING  N  N  56  
BB2  C25  H251  SING  N  N  57  
BB2  C25  H252  SING  N  N  58  
BB2  C26  O27   SING  N  N  59  
BB2  C26  H261  SING  N  N  60  
BB2  C26  H262  SING  N  N  61  
BB2  O27  H27   SING  N  N  62  
#   #
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
BB2  SMILES            ACDLabs               10.04  "O=C(N1C(CO)CCC1)C(NC(=O)C(CC(=O)NO)CCCCC)C(C)C"  
BB2  SMILES_CANONICAL  CACTVS                3.341  "CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO"  
BB2  SMILES            CACTVS                3.341  "CCCCC[CH](CC(=O)NO)C(=O)N[CH](C(C)C)C(=O)N1CCC[CH]1CO"  
BB2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO"  
BB2  SMILES            "OpenEye OEToolkits"  1.5.0  "CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1CO"  
BB2  InChI             InChI                 1.03   "InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1"  
BB2  InChIKey          InChI                 1.03   XJLATMLVMSFZBN-VYDXJSESSA-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
BB2  "SYSTEMATIC NAME"  ACDLabs               10.04  "(2R)-N~4~-hydroxy-N~1~-[(1S)-1-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-2-methylpropyl]-2-pentylbutanediamide"  
BB2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxo-butan-2-yl]-2-pentyl-butanediamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BB2  "Create component"   2000-10-23  EBI   
BB2  "Modify descriptor"  2011-06-04  RCSB  
BB2  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BB2
_pdbx_chem_comp_synonyms.name        "2-[(FORMYL-HYDROXY-AMINO)-METHYL]-HEPTANOIC ACID [1-(2-HYDROXYMETHYL-PYRROLIDINE-1-CARBONYL)-2-METHYL-PROPYL]-AMIDE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
