data_BLL # _chem_comp.id BLL _chem_comp.name "(2R,3R,4R,5R)-3,4-DIHYDROXY-N,N'-BIS[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]-2,5-BIS(2-PHENYLETHYL)HEXANEDIAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C40 H44 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-11-02 _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 648.787 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BLL _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 ? _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 BLL C01 C01 C 0 1 Y N N 9.174 24.245 2.020 2.404 -2.856 3.445 C01 BLL 1 BLL C02 C02 C 0 1 Y N N 8.470 25.467 1.662 3.508 -2.356 4.109 C02 BLL 2 BLL C03 C03 C 0 1 Y N N 7.043 25.656 1.903 4.651 -3.126 4.227 C03 BLL 3 BLL C04 C04 C 0 1 Y N N 6.275 24.589 2.532 4.689 -4.395 3.680 C04 BLL 4 BLL C05 C05 C 0 1 Y N N 6.940 23.346 2.909 3.584 -4.895 3.017 C05 BLL 5 BLL C06 C06 C 0 1 Y N N 8.368 23.177 2.656 2.440 -4.128 2.903 C06 BLL 6 BLL C07 C07 C 0 1 Y N N 16.731 21.872 9.108 2.427 2.865 -3.395 C07 BLL 7 BLL C08 C08 C 0 1 Y N N 15.690 21.083 9.812 3.540 2.412 -4.078 C08 BLL 8 BLL C09 C09 C 0 1 Y N N 16.003 19.757 10.337 4.670 3.205 -4.160 C09 BLL 9 BLL C10 C10 C 0 1 Y N N 17.339 19.201 10.174 4.686 4.449 -3.559 C10 BLL 10 BLL C11 C11 C 0 1 Y N N 18.371 19.966 9.486 3.573 4.902 -2.876 C11 BLL 11 BLL C12 C12 C 0 1 Y N N 18.070 21.289 8.956 2.441 4.112 -2.798 C12 BLL 12 BLL C13 C13 C 0 1 N N N 16.442 23.278 8.528 1.195 2.001 -3.306 C13 BLL 13 BLL C14 C14 C 0 1 N N N 15.190 23.444 7.748 1.282 1.115 -2.061 C14 BLL 14 BLL C15 C15 C 0 1 N N R 15.250 23.044 6.327 -0.020 0.328 -1.903 C15 BLL 15 BLL C16 C16 C 0 1 N N R 14.188 23.743 5.382 0.033 -0.493 -0.614 C16 BLL 16 BLL C17 C17 C 0 1 N N R 13.413 23.004 4.335 0.015 0.448 0.591 C17 BLL 17 BLL C18 C18 C 0 1 N N R 12.153 23.836 3.811 -0.054 -0.374 1.879 C18 BLL 18 BLL C19 C19 C 0 1 N N N 11.063 23.887 4.912 -0.211 0.551 3.059 C19 BLL 19 BLL O20 O20 O 0 1 N N N 10.772 22.952 5.655 0.098 1.719 2.958 O20 BLL 20 BLL N21 N21 N 0 1 N N N 10.419 25.083 4.960 -0.694 0.080 4.225 N21 BLL 21 BLL C22 C22 C 0 1 N N N 11.515 23.261 2.578 1.233 -1.186 2.036 C22 BLL 22 BLL C23 C23 C 0 1 N N N 10.690 24.147 1.726 1.158 -2.018 3.318 C23 BLL 23 BLL O24 O24 O 0 1 N N N 14.343 22.647 3.303 1.204 1.241 0.596 O24 BLL 24 BLL O25 O25 O 0 1 N N N 14.772 24.926 4.731 1.233 -1.269 -0.593 O25 BLL 25 BLL C26 C26 C 0 1 N N N 15.219 21.544 6.120 -0.194 -0.595 -3.081 C26 BLL 26 BLL O27 O27 O 0 1 N N N 14.195 20.922 6.441 0.055 -1.776 -2.967 O27 BLL 27 BLL N28 N28 N 0 1 N N N 16.351 20.954 5.622 -0.628 -0.109 -4.261 N28 BLL 28 BLL C29 C29 C 0 1 N N S 16.532 19.538 5.390 -0.745 -0.996 -5.420 C29 BLL 29 BLL C30 C30 C 0 1 Y N N 16.425 19.131 3.934 -2.140 -1.592 -5.490 C30 BLL 30 BLL C31 C31 C 0 1 Y N N 17.363 18.054 3.647 -2.602 -1.551 -6.792 C31 BLL 31 BLL C32 C32 C 0 1 Y N N 15.564 19.644 2.864 -2.937 -2.126 -4.491 C32 BLL 32 BLL C33 C33 C 0 1 Y N N 15.661 19.067 1.521 -4.192 -2.618 -4.793 C33 BLL 33 BLL C34 C34 C 0 1 Y N N 16.612 17.989 1.260 -4.655 -2.577 -6.095 C34 BLL 34 BLL C35 C35 C 0 1 N N R 17.901 18.942 5.764 -0.589 -0.196 -6.731 C35 BLL 35 BLL O36 O36 O 0 1 N N N 18.920 19.928 5.575 -0.988 1.163 -6.546 O36 BLL 36 BLL C37 C37 C 0 1 Y N N 17.469 17.474 2.318 -3.861 -2.045 -7.092 C37 BLL 37 BLL C38 C38 C 0 1 N N N 18.131 17.694 4.884 -1.555 -0.926 -7.688 C38 BLL 38 BLL C39 C39 C 0 1 N N S 9.335 25.557 5.786 -0.785 0.964 5.390 C39 BLL 39 BLL C40 C40 C 0 1 Y N N 9.590 26.232 7.117 -2.154 1.608 5.455 C40 BLL 40 BLL C41 C41 C 0 1 Y N N 8.553 27.137 7.593 -2.625 1.570 6.756 C41 BLL 41 BLL C42 C42 C 0 1 Y N N 10.806 26.017 7.921 -2.928 2.176 4.459 C42 BLL 42 BLL C43 C43 C 0 1 Y N N 10.947 26.726 9.193 -4.166 2.709 4.758 C43 BLL 43 BLL C44 C44 C 0 1 Y N N 9.894 27.635 9.661 -4.636 2.674 6.058 C44 BLL 44 BLL C45 C45 C 0 1 Y N N 8.686 27.847 8.862 -3.866 2.106 7.054 C45 BLL 45 BLL C46 C46 C 0 1 N N R 8.168 26.694 5.580 -0.659 0.146 6.693 C46 BLL 46 BLL O47 O47 O 0 1 N N N 8.612 27.394 4.888 -1.100 -1.197 6.495 O47 BLL 47 BLL C48 C48 C 0 1 N N N 7.616 27.180 6.772 -1.603 0.902 7.652 C48 BLL 48 BLL H02 H02 H 0 1 N N N 9.039 26.285 1.189 3.478 -1.365 4.536 H02 BLL 49 BLL H03 H03 H 0 1 N N N 6.550 26.599 1.612 5.514 -2.735 4.745 H03 BLL 50 BLL H04 H04 H 0 1 N N N 5.196 24.720 2.722 5.582 -4.995 3.771 H04 BLL 51 BLL H05 H05 H 0 1 N N N 6.364 22.535 3.385 3.614 -5.886 2.589 H05 BLL 52 BLL H06 H06 H 0 1 N N N 8.858 22.232 2.945 1.577 -4.518 2.385 H06 BLL 53 BLL H08 H08 H 0 1 N N N 14.677 21.500 9.939 3.527 1.440 -4.547 H08 BLL 54 BLL H09 H09 H 0 1 N N N 15.225 19.175 10.859 5.540 2.851 -4.693 H09 BLL 55 BLL H10 H10 H 0 1 N N N 17.570 18.199 10.572 5.569 5.068 -3.622 H10 BLL 56 BLL H11 H11 H 0 1 N N N 19.382 19.542 9.366 3.585 5.874 -2.406 H11 BLL 57 BLL H12 H12 H 0 1 N N N 18.857 21.859 8.434 1.571 4.465 -2.265 H12 BLL 58 BLL H131 1H13 H 0 0 N N N 17.310 23.611 7.912 1.126 1.373 -4.194 H131 BLL 59 BLL H132 2H13 H 0 0 N N N 16.470 24.031 9.350 0.311 2.635 -3.239 H132 BLL 60 BLL H141 1H14 H 0 0 N N N 14.832 24.497 7.829 1.439 1.739 -1.181 H141 BLL 61 BLL H142 2H14 H 0 0 N N N 14.355 22.908 8.256 2.116 0.421 -2.167 H142 BLL 62 BLL H15 H15 H 0 1 N N N 16.248 23.379 5.960 -0.860 1.021 -1.858 H15 BLL 63 BLL H16 H16 H 0 1 N N N 13.415 24.151 6.074 -0.829 -1.157 -0.570 H16 BLL 64 BLL H17 H17 H 0 1 N N N 13.033 22.061 4.793 -0.856 1.100 0.529 H17 BLL 65 BLL H18 H18 H 0 1 N N N 12.482 24.878 3.588 -0.907 -1.050 1.833 H18 BLL 66 BLL H21 H21 H 0 1 N N N 10.765 25.770 4.290 -0.982 -0.843 4.293 H21 BLL 67 BLL H221 1H22 H 0 0 N N N 12.306 22.789 1.949 1.351 -1.848 1.179 H221 BLL 68 BLL H222 2H22 H 0 0 N N N 10.909 22.371 2.867 2.085 -0.508 2.092 H222 BLL 69 BLL H231 1H23 H 0 0 N N N 11.129 25.172 1.735 1.077 -1.354 4.178 H231 BLL 70 BLL H232 2H23 H 0 0 N N N 10.835 23.862 0.658 0.284 -2.669 3.278 H232 BLL 71 BLL H24 H24 H 0 1 N N N 13.851 22.178 2.639 1.949 0.626 0.651 H24 BLL 72 BLL H25 H25 H 0 1 N N N 14.135 25.345 4.164 1.971 -0.645 -0.634 H25 BLL 73 BLL H28 H28 H 0 1 N N N 17.134 21.567 5.395 -0.863 0.828 -4.342 H28 BLL 74 BLL H29 H29 H 0 1 N N N 15.747 18.990 5.962 0.002 -1.788 -5.367 H29 BLL 75 BLL H32 H32 H 0 1 N N N 14.849 20.458 3.069 -2.577 -2.158 -3.474 H32 BLL 76 BLL H33 H33 H 0 1 N N N 15.018 19.445 0.709 -4.812 -3.034 -4.012 H33 BLL 77 BLL H34 H34 H 0 1 N N N 16.682 17.559 0.247 -5.636 -2.961 -6.332 H34 BLL 78 BLL H35 H35 H 0 1 N N N 17.885 18.635 6.836 0.435 -0.250 -7.099 H35 BLL 79 BLL H36 H36 H 0 1 N N N 19.765 19.560 5.806 -0.909 1.597 -7.407 H36 BLL 80 BLL H37 H37 H 0 1 N N N 18.185 16.660 2.115 -4.223 -2.013 -8.109 H37 BLL 81 BLL H381 1H38 H 0 0 N N N 17.849 16.723 5.353 -2.017 -0.216 -8.373 H381 BLL 82 BLL H382 2H38 H 0 0 N N N 19.199 17.420 4.718 -1.023 -1.699 -8.244 H382 BLL 83 BLL H39 H39 H 0 1 N N N 8.771 24.633 6.053 -0.009 1.728 5.346 H39 BLL 84 BLL H42 H42 H 0 1 N N N 11.597 25.333 7.570 -2.561 2.204 3.443 H42 BLL 85 BLL H43 H43 H 0 1 N N N 11.852 26.576 9.805 -4.766 3.153 3.978 H43 BLL 86 BLL H44 H44 H 0 1 N N N 10.014 28.163 10.622 -5.604 3.090 6.294 H44 BLL 87 BLL H45 H45 H 0 1 N N N 7.893 28.529 9.211 -4.234 2.079 8.069 H45 BLL 88 BLL H46 H46 H 0 1 N N N 7.337 26.194 5.030 0.365 0.165 7.065 H46 BLL 89 BLL H47 H47 H 0 1 N N N 7.937 28.052 4.769 -0.997 -1.654 7.341 H47 BLL 90 BLL H481 1H48 H 0 0 N N N 6.698 26.639 7.101 -2.094 0.203 8.329 H481 BLL 91 BLL H482 2H48 H 0 0 N N N 7.141 28.184 6.676 -1.049 1.651 8.217 H482 BLL 92 # 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 BLL C01 C02 DOUB Y N 1 BLL C01 C06 SING Y N 2 BLL C01 C23 SING N N 3 BLL C02 C03 SING Y N 4 BLL C02 H02 SING N N 5 BLL C03 C04 DOUB Y N 6 BLL C03 H03 SING N N 7 BLL C04 C05 SING Y N 8 BLL C04 H04 SING N N 9 BLL C05 C06 DOUB Y N 10 BLL C05 H05 SING N N 11 BLL C06 H06 SING N N 12 BLL C07 C08 DOUB Y N 13 BLL C07 C12 SING Y N 14 BLL C07 C13 SING N N 15 BLL C08 C09 SING Y N 16 BLL C08 H08 SING N N 17 BLL C09 C10 DOUB Y N 18 BLL C09 H09 SING N N 19 BLL C10 C11 SING Y N 20 BLL C10 H10 SING N N 21 BLL C11 C12 DOUB Y N 22 BLL C11 H11 SING N N 23 BLL C12 H12 SING N N 24 BLL C13 C14 SING N N 25 BLL C13 H131 SING N N 26 BLL C13 H132 SING N N 27 BLL C14 C15 SING N N 28 BLL C14 H141 SING N N 29 BLL C14 H142 SING N N 30 BLL C15 C16 SING N N 31 BLL C15 C26 SING N N 32 BLL C15 H15 SING N N 33 BLL C16 C17 SING N N 34 BLL C16 O25 SING N N 35 BLL C16 H16 SING N N 36 BLL C17 C18 SING N N 37 BLL C17 O24 SING N N 38 BLL C17 H17 SING N N 39 BLL C18 C19 SING N N 40 BLL C18 C22 SING N N 41 BLL C18 H18 SING N N 42 BLL C19 O20 DOUB N N 43 BLL C19 N21 SING N N 44 BLL N21 C39 SING N N 45 BLL N21 H21 SING N N 46 BLL C22 C23 SING N N 47 BLL C22 H221 SING N N 48 BLL C22 H222 SING N N 49 BLL C23 H231 SING N N 50 BLL C23 H232 SING N N 51 BLL O24 H24 SING N N 52 BLL O25 H25 SING N N 53 BLL C26 O27 DOUB N N 54 BLL C26 N28 SING N N 55 BLL N28 C29 SING N N 56 BLL N28 H28 SING N N 57 BLL C29 C30 SING N N 58 BLL C29 C35 SING N N 59 BLL C29 H29 SING N N 60 BLL C30 C31 DOUB Y N 61 BLL C30 C32 SING Y N 62 BLL C31 C37 SING Y N 63 BLL C31 C38 SING N N 64 BLL C32 C33 DOUB Y N 65 BLL C32 H32 SING N N 66 BLL C33 C34 SING Y N 67 BLL C33 H33 SING N N 68 BLL C34 C37 DOUB Y N 69 BLL C34 H34 SING N N 70 BLL C35 O36 SING N N 71 BLL C35 C38 SING N N 72 BLL C35 H35 SING N N 73 BLL O36 H36 SING N N 74 BLL C37 H37 SING N N 75 BLL C38 H381 SING N N 76 BLL C38 H382 SING N N 77 BLL C39 C40 SING N N 78 BLL C39 C46 SING N N 79 BLL C39 H39 SING N N 80 BLL C40 C41 DOUB Y N 81 BLL C40 C42 SING Y N 82 BLL C41 C45 SING Y N 83 BLL C41 C48 SING N N 84 BLL C42 C43 DOUB Y N 85 BLL C42 H42 SING N N 86 BLL C43 C44 SING Y N 87 BLL C43 H43 SING N N 88 BLL C44 C45 DOUB Y N 89 BLL C44 H44 SING N N 90 BLL C45 H45 SING N N 91 BLL C46 O47 SING N N 92 BLL C46 C48 SING N N 93 BLL C46 H46 SING N N 94 BLL O47 H47 SING N N 95 BLL C48 H481 SING N N 96 BLL C48 H482 SING N N 97 # 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 BLL SMILES ACDLabs 10.04 "O=C(NC2c1ccccc1CC2O)C(CCc3ccccc3)C(O)C(O)C(C(=O)NC5c4ccccc4CC5O)CCc6ccccc6" BLL SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](CCc3ccccc3)[C@@H](O)[C@H](O)[C@@H](CCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56" BLL SMILES CACTVS 3.341 "O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](CCc3ccccc3)[CH](O)[CH](O)[CH](CCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56" BLL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC[C@H]([C@H]([C@@H]([C@@H](CCc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O" BLL SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCC(C(C(C(CCc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)O)C(=O)NC5c6ccccc6CC5O" BLL InChI InChI 1.03 ;InChI=1S/C40H44N2O6/c43-33-23-27-15-7-9-17-29(27)35(33)41-39(47)31(21-19-25-11-3-1-4-12-25)37(45)38(46)32(22-20-26-13-5-2-6-14-26)40(48)42-36-30-18-10-8-16-28(30)24-34(36)44/h1-18,31-38,43-46H,19-24H2,(H,41,47)(H,42,48)/t31-,32-,33-,34-,35+,36+,37-,38-/m1/s1 ; BLL InChIKey InChI 1.03 GQKBYZPVKVXMJL-LAFNQVRVSA-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 BLL "SYSTEMATIC NAME" ACDLabs 10.04 ;(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide (non-preferred name) ; BLL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-diphenethyl-hexanediamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BLL "Create component" 2004-11-02 EBI BLL "Modify descriptor" 2011-06-04 RCSB #