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 2011-06-04 _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 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" BA1 InChI InChI 1.03 "InChI=1S/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" BA1 InChIKey InChI 1.03 XYUFCXJZFZPEJD-XMSQKQJNSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BA1 "Create component" 1999-07-08 RCSB BA1 "Modify descriptor" 2011-06-04 RCSB #