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                    2008-10-14 
_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                        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 InChI            InChI                1.02b InChI=1/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/f/h20-21H 
BB2 InChIKey         InChI                1.02b XJLATMLVMSFZBN-YIXCLLJKDA                                                                                                                                                    
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                                                                                                                                 
# 
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"  
# 
