data_BAV
# 
_chem_comp.id                                    BAV 
_chem_comp.name                                  (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H49 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-07-21 
_chem_comp.pdbx_modified_date                    2009-02-20 
_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                        487.718 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BAV 
_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        3DV5 
_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 
BAV N1   N1   N 0 1 N N N 27.308 6.518  16.859 -3.380 -2.747 0.885  N1   BAV 1  
BAV C2   C2   C 0 1 N N S 27.345 5.412  15.921 -2.930 -3.404 -0.359 C2   BAV 2  
BAV C4   C4   C 0 1 N N N 28.465 5.651  14.955 -1.810 -2.628 -1.001 C4   BAV 3  
BAV N5   N5   N 0 1 N N N 29.720 5.723  15.462 -2.001 -1.342 -1.391 N5   BAV 4  
BAV C7   C7   C 0 1 N N S 30.871 5.917  14.562 -0.855 -0.583 -1.929 C7   BAV 5  
BAV C9   C9   C 0 1 N N N 31.855 6.827  15.336 -1.316 0.809  -2.341 C9   BAV 6  
BAV C12  C12  C 0 1 N N R 31.140 8.153  15.808 -1.389 1.807  -1.189 C12  BAV 7  
BAV C14  C14  C 0 1 N N N 32.252 9.014  16.435 -2.066 3.087  -1.697 C14  BAV 8  
BAV C17  C17  C 0 1 N N N 31.731 10.303 17.129 -2.474 4.001  -0.547 C17  BAV 9  
BAV C20  C20  C 0 1 N N N 30.702 10.051 18.243 -3.985 3.928  -0.327 C20  BAV 10 
BAV C23  C23  C 0 1 N N N 31.271 9.113  19.332 -4.295 3.547  1.121  C23  BAV 11 
BAV C26  C26  C 0 1 N N N 30.386 9.193  20.623 -5.389 2.479  1.147  C26  BAV 12 
BAV C29  C29  C 0 1 N N N 28.868 8.994  20.328 -5.047 1.404  2.179  C29  BAV 13 
BAV C32  C32  C 0 1 N N N 28.630 7.605  19.631 -5.695 0.078  1.776  C32  BAV 14 
BAV C35  C35  C 0 1 N N N 27.108 7.389  19.232 -4.748 -1.082 2.088  C35  BAV 15 
BAV C38  C38  C 0 1 N N N 27.093 6.237  18.199 -4.206 -1.662 0.800  C38  BAV 16 
BAV O39  O39  O 0 1 N N N 26.883 5.096  18.607 -4.517 -1.140 -0.246 O39  BAV 17 
BAV C40  C40  C 0 1 N N N 30.473 8.909  14.569 -2.204 1.241  -0.030 C40  BAV 18 
BAV C44  C44  C 0 1 N N R 31.588 4.573  14.272 0.306  -0.523 -0.944 C44  BAV 19 
BAV O46  O46  O 0 1 N N N 32.822 4.820  13.596 -0.135 0.074  0.277  O46  BAV 20 
BAV C48  C48  C 0 1 N N N 30.721 3.602  13.443 1.438  0.315  -1.541 C48  BAV 21 
BAV N51  N51  N 0 1 N N N 31.429 2.311  13.191 2.605  0.267  -0.650 N51  BAV 22 
BAV C53  C53  C 0 1 N N N 30.796 1.522  12.090 3.715  1.062  -1.193 C53  BAV 23 
BAV C56  C56  C 0 1 Y N N 30.731 2.294  10.727 4.892  0.988  -0.254 C56  BAV 24 
BAV C57  C57  C 0 1 Y N N 31.893 2.858  10.162 5.837  -0.009 -0.407 C57  BAV 25 
BAV C59  C59  C 0 1 Y N N 31.833 3.525  8.915  6.916  -0.076 0.455  C59  BAV 26 
BAV C60  C60  C 0 1 Y N N 30.609 3.651  8.238  7.050  0.854  1.468  C60  BAV 27 
BAV C62  C62  C 0 1 Y N N 29.455 3.095  8.807  6.106  1.852  1.620  C62  BAV 28 
BAV C64  C64  C 0 1 Y N N 29.499 2.421  10.053 5.029  1.922  0.757  C64  BAV 29 
BAV C66  C66  C 0 1 N N N 33.054 4.110  8.265  7.946  -1.163 0.289  C66  BAV 30 
BAV C68  C68  C 0 1 N N N 34.095 2.983  8.084  9.316  -0.534 0.032  C68  BAV 31 
BAV C72  C72  C 0 1 N N N 33.662 5.234  9.109  8.004  -2.010 1.562  C72  BAV 32 
BAV O76  O76  O 0 1 N N N 28.210 5.765  13.773 -0.743 -3.188 -1.184 O76  BAV 33 
BAV C77  C77  C 0 1 N N N 25.974 5.210  15.184 -4.076 -3.632 -1.342 C77  BAV 34 
BAV C81  C81  C 0 1 N N N 27.465 7.926  16.401 -2.941 -3.270 2.196  C81  BAV 35 
BAV H2   H2   H 0 1 N N N 27.523 4.477  16.472 -2.526 -4.398 -0.085 H2   BAV 36 
BAV HN5  HN5  H 0 1 N N N 29.865 5.644  16.448 -2.888 -0.935 -1.361 HN5  BAV 37 
BAV H7   H7   H 0 1 N N N 30.542 6.343  13.603 -0.502 -1.107 -2.836 H7   BAV 38 
BAV H9   H9   H 0 1 N N N 32.225 6.285  16.219 -0.628 1.201  -3.103 H9   BAV 39 
BAV H9A  H9A  H 0 1 N N N 32.688 7.093  14.669 -2.310 0.732  -2.805 H9A  BAV 40 
BAV H12  H12  H 0 1 N N N 30.329 7.947  16.522 -0.385 2.060  -0.850 H12  BAV 41 
BAV H14  H14  H 0 1 N N N 32.769 8.405  17.191 -1.370 3.612  -2.355 H14  BAV 42 
BAV H14A H14A H 0 0 N N N 32.914 9.333  15.616 -2.951 2.813  -2.277 H14A BAV 43 
BAV H17  H17  H 0 1 N N N 32.594 10.818 17.576 -1.937 3.760  0.364  H17  BAV 44 
BAV H17A H17A H 0 0 N N N 31.222 10.897 16.355 -2.224 5.037  -0.821 H17A BAV 45 
BAV H20  H20  H 0 1 N N N 30.436 11.013 18.706 -4.429 4.904  -0.545 H20  BAV 46 
BAV H20A H20A H 0 0 N N N 29.818 9.571  17.798 -4.412 3.183  -0.999 H20A BAV 47 
BAV H23  H23  H 0 1 N N N 31.274 8.079  18.956 -3.399 3.172  1.611  H23  BAV 48 
BAV H23A H23A H 0 0 N N N 32.297 9.424  19.577 -4.650 4.437  1.649  H23A BAV 49 
BAV H26  H26  H 0 1 N N N 30.711 8.403  21.316 -6.339 2.944  1.407  H26  BAV 50 
BAV H26A H26A H 0 0 N N N 30.513 10.198 21.052 -5.472 2.018  0.160  H26A BAV 51 
BAV H29  H29  H 0 1 N N N 28.307 9.026  21.274 -3.968 1.280  2.240  H29  BAV 52 
BAV H29A H29A H 0 0 N N N 28.523 9.796  19.659 -5.429 1.707  3.156  H29A BAV 53 
BAV H32  H32  H 0 1 N N N 29.242 7.561  18.718 -6.624 -0.053 2.340  H32  BAV 54 
BAV H32A H32A H 0 0 N N N 28.910 6.815  20.343 -5.927 0.090  0.715  H32A BAV 55 
BAV H35  H35  H 0 1 N N N 26.510 7.123  20.116 -3.924 -0.719 2.702  H35  BAV 56 
BAV H35A H35A H 0 0 N N N 26.670 8.307  18.813 -5.304 -1.853 2.626  H35A BAV 57 
BAV H40  H40  H 0 1 N N N 30.320 9.968  14.824 -1.972 0.183  0.096  H40  BAV 58 
BAV H40A H40A H 0 0 N N N 31.136 8.835  13.694 -1.957 1.779  0.885  H40A BAV 59 
BAV H40B H40B H 0 0 N N N 29.504 8.444  14.335 -3.267 1.356  -0.243 H40B BAV 60 
BAV H44  H44  H 0 1 N N N 31.777 4.090  15.242 0.667  -1.532 -0.745 H44  BAV 61 
BAV HO46 HO46 H 0 0 N N N 32.666 4.875  12.661 -0.077 1.039  0.287  HO46 BAV 62 
BAV H48  H48  H 0 1 N N N 29.794 3.395  13.997 1.710  -0.085 -2.518 H48  BAV 63 
BAV H48A H48A H 0 0 N N N 30.507 4.073  12.472 1.107  1.347  -1.650 H48A BAV 64 
BAV HN51 HN51 H 0 0 N N N 32.375 2.512  12.935 2.363  0.572  0.280  HN51 BAV 65 
BAV H53  H53  H 0 1 N N N 31.389 0.608  11.938 4.003  0.667  -2.167 H53  BAV 66 
BAV H53A H53A H 0 0 N N N 29.761 1.309  12.394 3.400  2.100  -1.300 H53A BAV 67 
BAV H57  H57  H 0 1 N N N 32.835 2.781  10.684 5.732  -0.735 -1.199 H57  BAV 68 
BAV H60  H60  H 0 1 N N N 30.558 4.169  7.292  7.893  0.801  2.141  H60  BAV 69 
BAV H62  H62  H 0 1 N N N 28.513 3.182  8.285  6.211  2.579  2.412  H62  BAV 70 
BAV H64  H64  H 0 1 N N N 28.598 2.009  10.482 4.293  2.704  0.873  H64  BAV 71 
BAV H66  H66  H 0 1 N N N 32.765 4.541  7.295  7.673  -1.796 -0.556 H66  BAV 72 
BAV H68  H68  H 0 1 N N N 34.342 2.880  7.017  9.589  0.099  0.877  H68  BAV 73 
BAV H68A H68A H 0 0 N N N 35.006 3.231  8.649  10.061 -1.320 -0.088 H68A BAV 74 
BAV H68B H68B H 0 0 N N N 33.678 2.036  8.457  9.275  0.069  -0.875 H68B BAV 75 
BAV H72  H72  H 0 1 N N N 33.808 4.881  10.141 7.027  -2.458 1.745  H72  BAV 76 
BAV H72A H72A H 0 0 N N N 34.632 5.529  8.682  8.748  -2.796 1.442  H72A BAV 77 
BAV H72B H72B H 0 0 N N N 32.983 6.099  9.111  8.276  -1.377 2.407  H72B BAV 78 
BAV H77  H77  H 0 1 N N N 25.162 5.163  15.925 -4.523 -2.674 -1.609 H77  BAV 79 
BAV H77A H77A H 0 0 N N N 25.798 6.054  14.500 -3.693 -4.117 -2.240 H77A BAV 80 
BAV H77B H77B H 0 0 N N N 26.001 4.272  14.610 -4.830 -4.269 -0.880 H77B BAV 81 
BAV H81  H81  H 0 1 N N N 27.504 8.594  17.274 -2.013 -2.781 2.490  H81  BAV 82 
BAV H81A H81A H 0 0 N N N 28.397 8.022  15.824 -3.710 -3.069 2.943  H81A BAV 83 
BAV H81B H81B H 0 0 N N N 26.610 8.202  15.766 -2.779 -4.345 2.123  H81B BAV 84 
# 
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 
BAV N1  C2   SING N N 1  
BAV N1  C38  SING N N 2  
BAV N1  C81  SING N N 3  
BAV C2  C4   SING N N 4  
BAV C2  C77  SING N N 5  
BAV C4  N5   SING N N 6  
BAV C4  O76  DOUB N N 7  
BAV N5  C7   SING N N 8  
BAV C7  C9   SING N N 9  
BAV C7  C44  SING N N 10 
BAV C9  C12  SING N N 11 
BAV C12 C14  SING N N 12 
BAV C12 C40  SING N N 13 
BAV C14 C17  SING N N 14 
BAV C17 C20  SING N N 15 
BAV C20 C23  SING N N 16 
BAV C23 C26  SING N N 17 
BAV C26 C29  SING N N 18 
BAV C29 C32  SING N N 19 
BAV C32 C35  SING N N 20 
BAV C35 C38  SING N N 21 
BAV C38 O39  DOUB N N 22 
BAV C44 O46  SING N N 23 
BAV C44 C48  SING N N 24 
BAV C48 N51  SING N N 25 
BAV N51 C53  SING N N 26 
BAV C53 C56  SING N N 27 
BAV C56 C57  DOUB N N 28 
BAV C56 C64  SING N N 29 
BAV C57 C59  SING N N 30 
BAV C59 C60  DOUB N N 31 
BAV C59 C66  SING N N 32 
BAV C60 C62  SING N N 33 
BAV C62 C64  DOUB N N 34 
BAV C66 C68  SING N N 35 
BAV C66 C72  SING N N 36 
BAV C2  H2   SING N N 37 
BAV N5  HN5  SING N N 38 
BAV C7  H7   SING N N 39 
BAV C9  H9   SING N N 40 
BAV C9  H9A  SING N N 41 
BAV C12 H12  SING N N 42 
BAV C14 H14  SING N N 43 
BAV C14 H14A SING N N 44 
BAV C17 H17  SING N N 45 
BAV C17 H17A SING N N 46 
BAV C20 H20  SING N N 47 
BAV C20 H20A SING N N 48 
BAV C23 H23  SING N N 49 
BAV C23 H23A SING N N 50 
BAV C26 H26  SING N N 51 
BAV C26 H26A SING N N 52 
BAV C29 H29  SING N N 53 
BAV C29 H29A SING N N 54 
BAV C32 H32  SING N N 55 
BAV C32 H32A SING N N 56 
BAV C35 H35  SING N N 57 
BAV C35 H35A SING N N 58 
BAV C40 H40  SING N N 59 
BAV C40 H40A SING Y N 60 
BAV C40 H40B SING Y N 61 
BAV C44 H44  SING Y N 62 
BAV O46 HO46 SING N N 63 
BAV C48 H48  SING Y N 64 
BAV C48 H48A SING N N 65 
BAV N51 HN51 SING Y N 66 
BAV C53 H53  SING N N 67 
BAV C53 H53A SING Y N 68 
BAV C57 H57  SING N N 69 
BAV C60 H60  SING N N 70 
BAV C62 H62  SING N N 71 
BAV C64 H64  SING N N 72 
BAV C66 H66  SING N N 73 
BAV C68 H68  SING N N 74 
BAV C68 H68A SING N N 75 
BAV C68 H68B SING N N 76 
BAV C72 H72  SING N N 77 
BAV C72 H72A SING N N 78 
BAV C72 H72B SING N N 79 
BAV C77 H77  SING N N 80 
BAV C77 H77A SING N N 81 
BAV C77 H77B SING N N 82 
BAV C81 H81  SING N N 83 
BAV C81 H81A SING N N 84 
BAV C81 H81B SING N N 85 
# 
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 
BAV SMILES           ACDLabs              10.04 O=C2NC(C(O)CNCc1cccc(c1)C(C)C)CC(C)CCCCCCCCC(=O)N(C)C2C 
BAV InChI            InChI                1.02b 
InChI=1/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1/f/h31H 
BAV InChIKey         InChI                1.02b LHBBUGLYVFZUTH-KEODIATFDH 
BAV SMILES_CANONICAL CACTVS               3.341 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1 
BAV SMILES           CACTVS               3.341 CC(C)c1cccc(CNC[CH](O)[CH]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N2)c1 
BAV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNCc2cccc(c2)C(C)C)O)C)C 
BAV SMILES           "OpenEye OEToolkits" 1.5.0 CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cccc(c2)C(C)C)O)C)C 
# 
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 
BAV "SYSTEMATIC NAME" ACDLabs              10.04 (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione   
BAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione 
# 
