data_BA1
# 
_chem_comp.id                                    BA1 
_chem_comp.name                                  BALANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H26 N2 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        550.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BA1 
_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        1BX6 
_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 
BA1 "C1'"  "C1'"  C 0 1 N N N 11.914 40.905 18.572 1.564  -0.656 -3.926 "C1'"  BA1 1  
BA1 "C2'"  "C2'"  C 0 1 Y N N 13.428 40.701 18.773 2.774  -0.192 -3.219 "C2'"  BA1 2  
BA1 "C3'"  "C3'"  C 0 1 Y N N 14.185 41.867 18.913 3.960  -0.927 -3.303 "C3'"  BA1 3  
BA1 "C4'"  "C4'"  C 0 1 Y N N 15.571 41.817 19.070 5.086  -0.491 -2.643 "C4'"  BA1 4  
BA1 "C5'"  "C5'"  C 0 1 Y N N 16.278 40.621 19.095 5.045  0.678  -1.892 "C5'"  BA1 5  
BA1 "O5'"  "O5'"  O 0 1 N N N 17.710 40.612 19.268 6.158  1.105  -1.243 "O5'"  BA1 6  
BA1 "C6'"  "C6'"  C 0 1 Y N N 15.548 39.427 18.999 3.868  1.412  -1.806 "C6'"  BA1 7  
BA1 "C7'"  "C7'"  C 0 1 Y N N 14.112 39.475 18.825 2.739  0.985  -2.469 "C7'"  BA1 8  
BA1 "O1'"  "O1'"  O 0 1 N N N 11.497 41.966 18.972 1.599  -1.679 -4.582 "O1'"  BA1 9  
BA1 "N1'"  "N1'"  N 0 1 N N N 11.005 40.030 18.095 0.422  0.053  -3.843 "N1'"  BA1 10 
BA1 N1     N1     N 0 1 N N N 8.346  41.135 20.351 -2.091 0.127  -6.639 N1     BA1 11 
BA1 C2     C2     C 0 1 N N N 9.328  40.318 19.656 -0.785 0.207  -5.954 C2     BA1 12 
BA1 C3     C3     C 0 1 N N R 9.664  40.513 18.186 -0.778 -0.407 -4.545 C3     BA1 13 
BA1 C4     C4     C 0 1 N N R 8.578  39.719 17.462 -1.982 -0.066 -3.706 C4     BA1 14 
BA1 C5     C5     C 0 1 N N N 7.549  39.163 18.422 -3.070 -1.157 -3.919 C5     BA1 15 
BA1 C6     C6     C 0 1 N N N 6.489  39.930 19.202 -3.664 -1.010 -5.241 C6     BA1 16 
BA1 C7     C7     C 0 1 N N N 6.961  40.937 20.264 -2.665 -1.174 -6.392 C7     BA1 17 
BA1 OAC    2O1A   O 0 1 N N N 7.863  40.531 16.516 -1.602 -0.023 -2.305 OAC    BA1 18 
BA1 C1B    'C1"'  C 0 1 N N N 8.560  41.024 15.366 -2.255 0.791  -1.455 C1B    BA1 19 
BA1 OBC    2O1B   O 0 1 N N N 9.531  40.411 14.911 -3.162 1.490  -1.860 OBC    BA1 20 
BA1 C2B    'C2"'  C 0 1 Y N N 8.037  42.208 14.746 -1.869 0.834  -0.027 C2B    BA1 21 
BA1 C3B    'C3"'  C 0 1 Y N N 7.592  42.058 13.448 -2.546 1.679  0.851  C3B    BA1 22 
BA1 C4B    'C4"'  C 0 1 Y N N 7.043  43.141 12.789 -2.188 1.722  2.187  C4B    BA1 23 
BA1 "O4'"  'O4"'  O 0 1 N N N 6.581  43.017 11.493 -2.848 2.545  3.041  "O4'"  BA1 24 
BA1 C5B    'C5"'  C 0 1 Y N N 6.939  44.348 13.433 -1.141 0.915  2.657  C5B    BA1 25 
BA1 C6B    'C6"'  C 0 1 Y N N 7.341  44.497 14.753 -0.459 0.071  1.769  C6B    BA1 26 
BA1 "O6'"  'O6"'  O 0 1 N N N 7.213  45.704 15.367 0.553  -0.712 2.218  "O6'"  BA1 27 
BA1 C7B    'C7"'  C 0 1 Y N N 7.897  43.426 15.430 -0.827 0.029  0.435  C7B    BA1 28 
BA1 "C8'"  'C8"'  C 0 1 N N N 6.289  45.421 12.714 -0.756 0.958  4.079  "C8'"  BA1 29 
BA1 "O8'"  'O8"'  O 0 1 N N N 6.141  45.240 11.536 -1.275 1.766  4.826  "O8'"  BA1 30 
BA1 "C9'"  'C9"'  C 0 1 Y N N 5.707  46.642 13.275 0.260  0.022  4.597  "C9'"  BA1 31 
BA1 CXU    2C10   C 0 1 Y N N 6.586  47.674 13.430 1.600  0.413  4.680  CXU    BA1 32 
BA1 OXU    2O10   O 0 1 N N N 7.843  47.404 12.998 1.973  1.654  4.280  OXU    BA1 33 
BA1 CX4    2C11   C 0 1 Y N N 6.197  48.912 13.950 2.550  -0.475 5.169  CX4    BA1 34 
BA1 CXE    2C12   C 0 1 Y N N 4.861  48.994 14.371 2.177  -1.740 5.578  CXE    BA1 35 
BA1 CXO    2C13   C 0 1 Y N N 3.958  47.901 14.262 0.854  -2.140 5.506  CXO    BA1 36 
BA1 CXY    2C14   C 0 1 Y N N 4.385  46.692 13.711 -0.114 -1.268 5.021  CXY    BA1 37 
BA1 CX8    2C15   C 0 1 N N N 3.482  45.560 13.542 -1.527 -1.694 4.944  CX8    BA1 38 
BA1 OX8    2O15   O 0 1 N N N 2.207  45.733 13.788 -1.864 -2.965 5.240  OX8    BA1 39 
BA1 OXI    2O16   O 0 1 N N N 3.841  44.419 13.184 -2.384 -0.900 4.615  OXI    BA1 40 
BA1 "H3'"  "H3'"  H 0 1 N N N 13.678 42.846 18.899 3.993  -1.836 -3.886 "H3'"  BA1 41 
BA1 "H4'"  "H4'"  H 0 1 N N N 16.130 42.761 19.178 6.003  -1.058 -2.707 "H4'"  BA1 42 
BA1 "HO5'" "'HO5" H 0 0 N N N 18.193 39.794 19.285 6.636  1.680  -1.855 "HO5'" BA1 43 
BA1 "H6'"  "H6'"  H 0 1 N N N 16.092 38.469 19.059 3.840  2.320  -1.223 "H6'"  BA1 44 
BA1 "H7'"  "H7'"  H 0 1 N N N 13.520 38.548 18.729 1.824  1.556  -2.401 "H7'"  BA1 45 
BA1 "HN1'" "'HN1" H 0 0 N N N 11.292 39.127 17.717 0.394  0.869  -3.319 "HN1'" BA1 46 
BA1 HN1    HN1    H 0 1 N N N 8.526  42.105 20.093 -1.903 0.178  -7.629 HN1    BA1 47 
BA1 H21    1H2    H 0 1 N N N 10.282 40.379 20.229 -0.042 -0.307 -6.562 H21    BA1 48 
BA1 H22    2H2    H 0 1 N N N 9.036  39.250 19.795 -0.499 1.256  -5.874 H22    BA1 49 
BA1 H3     H3     H 0 1 N N N 9.656  41.535 17.741 -0.726 -1.491 -4.641 H3     BA1 50 
BA1 H4     H4     H 0 1 N N N 9.116  38.891 16.942 -2.374 0.904  -4.008 H4     BA1 51 
BA1 H51    1H5    H 0 1 N N N 6.998  38.376 17.854 -2.615 -2.144 -3.834 H51    BA1 52 
BA1 H52    2H5    H 0 1 N N N 8.124  38.583 19.181 -3.844 -1.050 -3.159 H52    BA1 53 
BA1 H61    1H6    H 0 1 N N N 5.810  40.447 18.484 -4.450 -1.757 -5.354 H61    BA1 54 
BA1 H62    2H6    H 0 1 N N N 5.786  39.204 19.673 -4.116 -0.021 -5.311 H62    BA1 55 
BA1 H71    1H7    H 0 1 N N N 6.556  40.651 21.262 -1.882 -1.877 -6.108 H71    BA1 56 
BA1 H72    2H7    H 0 1 N N N 6.447  41.915 20.112 -3.180 -1.529 -7.284 H72    BA1 57 
BA1 H3B    'H3"'  H 0 1 N N N 7.674  41.081 12.941 -3.352 2.300  0.488  H3B    BA1 58 
BA1 "HO4'" '"HO4' H 0 0 N N N 6.203  43.761 11.039 -2.379 3.391  3.032  "HO4'" BA1 59 
BA1 "HO6'" '"HO6' H 0 0 N N N 7.488  45.806 16.270 1.356  -0.173 2.192  "HO6'" BA1 60 
BA1 H7B    'H7"'  H 0 1 N N N 8.217  43.539 16.479 -0.306 -0.623 -0.247 H7B    BA1 61 
BA1 H2OA   AH2O   H 0 0 N N N 8.455  48.122 13.105 2.116  1.609  3.325  H2OA   BA1 62 
BA1 H112   2H11   H 0 0 N N N 6.894  49.763 14.022 3.586  -0.174 5.231  H112   BA1 63 
BA1 H122   2H12   H 0 0 N N N 4.509  49.947 14.800 2.923  -2.423 5.956  H122   BA1 64 
BA1 H132   2H13   H 0 0 N N N 2.914  47.992 14.608 0.573  -3.132 5.829  H132   BA1 65 
BA1 H2OF   FH2O   H 0 0 N N N 1.618  44.995 13.677 -2.788 -3.244 5.190  H2OF   BA1 66 
# 
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 
BA1 "C1'" "C2'"  SING N N 1  
BA1 "C1'" "O1'"  DOUB N N 2  
BA1 "C1'" "N1'"  SING N N 3  
BA1 "C2'" "C3'"  DOUB Y N 4  
BA1 "C2'" "C7'"  SING Y N 5  
BA1 "C3'" "C4'"  SING Y N 6  
BA1 "C3'" "H3'"  SING N N 7  
BA1 "C4'" "C5'"  DOUB Y N 8  
BA1 "C4'" "H4'"  SING N N 9  
BA1 "C5'" "O5'"  SING N N 10 
BA1 "C5'" "C6'"  SING Y N 11 
BA1 "O5'" "HO5'" SING N N 12 
BA1 "C6'" "C7'"  DOUB Y N 13 
BA1 "C6'" "H6'"  SING N N 14 
BA1 "C7'" "H7'"  SING N N 15 
BA1 "N1'" C3     SING N N 16 
BA1 "N1'" "HN1'" SING N N 17 
BA1 N1    C2     SING N N 18 
BA1 N1    C7     SING N N 19 
BA1 N1    HN1    SING N N 20 
BA1 C2    C3     SING N N 21 
BA1 C2    H21    SING N N 22 
BA1 C2    H22    SING N N 23 
BA1 C3    C4     SING N N 24 
BA1 C3    H3     SING N N 25 
BA1 C4    C5     SING N N 26 
BA1 C4    OAC    SING N N 27 
BA1 C4    H4     SING N N 28 
BA1 C5    C6     SING N N 29 
BA1 C5    H51    SING N N 30 
BA1 C5    H52    SING N N 31 
BA1 C6    C7     SING N N 32 
BA1 C6    H61    SING N N 33 
BA1 C6    H62    SING N N 34 
BA1 C7    H71    SING N N 35 
BA1 C7    H72    SING N N 36 
BA1 OAC   C1B    SING N N 37 
BA1 C1B   OBC    DOUB N N 38 
BA1 C1B   C2B    SING N N 39 
BA1 C2B   C3B    DOUB Y N 40 
BA1 C2B   C7B    SING Y N 41 
BA1 C3B   C4B    SING Y N 42 
BA1 C3B   H3B    SING N N 43 
BA1 C4B   "O4'"  SING N N 44 
BA1 C4B   C5B    DOUB Y N 45 
BA1 "O4'" "HO4'" SING N N 46 
BA1 C5B   C6B    SING Y N 47 
BA1 C5B   "C8'"  SING N N 48 
BA1 C6B   "O6'"  SING N N 49 
BA1 C6B   C7B    DOUB Y N 50 
BA1 "O6'" "HO6'" SING N N 51 
BA1 C7B   H7B    SING N N 52 
BA1 "C8'" "O8'"  DOUB N N 53 
BA1 "C8'" "C9'"  SING N N 54 
BA1 "C9'" CXU    DOUB Y N 55 
BA1 "C9'" CXY    SING Y N 56 
BA1 CXU   OXU    SING N N 57 
BA1 CXU   CX4    SING Y N 58 
BA1 OXU   H2OA   SING N N 59 
BA1 CX4   CXE    DOUB Y N 60 
BA1 CX4   H112   SING N N 61 
BA1 CXE   CXO    SING Y N 62 
BA1 CXE   H122   SING N N 63 
BA1 CXO   CXY    DOUB Y N 64 
BA1 CXO   H132   SING N N 65 
BA1 CXY   CX8    SING N N 66 
BA1 CX8   OX8    SING N N 67 
BA1 CX8   OXI    DOUB N N 68 
BA1 OX8   H2OF   SING N N 69 
# 
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 
BA1 SMILES           ACDLabs              10.04 O=C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3 
BA1 InChI            InChI                1.02b 
InChI=1/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1/f/h30,37H 
BA1 InChIKey         InChI                1.02b XYUFCXJZFZPEJD-WCMGZGRZDB 
BA1 SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4 
BA1 SMILES           CACTVS               3.341 OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4 
BA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O 
BA1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O)C(=O)O 
# 
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 
BA1 "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid" 
BA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl]oxycarbonyl-phenyl]carbonyl-3-hydroxy-benzoic acid"       
# 
