data_BIZ # _chem_comp.id BIZ _chem_comp.name BIZELESIN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H38 N8 O5" _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 746.812 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BIZ _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 226D _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 BIZ C C C 0 1 N N N -6.449 0.841 2.988 -3.257 -0.063 0.160 C BIZ 1 BIZ O O O 0 1 N N N -7.093 0.402 3.850 -2.072 -0.288 0.315 O BIZ 2 BIZ N1 N1 N 0 1 N N N -6.489 0.371 1.769 -4.078 -0.006 1.227 N1 BIZ 3 BIZ C2 C2 C 0 1 Y N N -7.073 -0.843 1.313 -3.549 -0.092 2.523 C2 BIZ 4 BIZ C3 C3 C 0 1 Y N N -6.279 -1.816 0.730 -2.306 0.442 2.794 C3 BIZ 5 BIZ C4 C4 C 0 1 Y N N -6.784 -3.026 0.267 -1.782 0.354 4.090 C4 BIZ 6 BIZ C5 C5 C 0 1 Y N N -8.175 -3.207 0.361 -2.527 -0.277 5.104 C5 BIZ 7 BIZ C6 C6 C 0 1 Y N N -9.003 -2.240 0.905 -3.779 -0.809 4.808 C6 BIZ 8 BIZ C7 C7 C 0 1 Y N N -8.439 -1.068 1.380 -4.283 -0.716 3.531 C7 BIZ 9 BIZ N8 N8 N 0 1 Y N N -8.389 -4.417 -0.237 -1.780 -0.220 6.259 N8 BIZ 10 BIZ C9 C9 C 0 1 Y N N -7.236 -5.010 -0.668 -0.592 0.429 5.989 C9 BIZ 11 BIZ C10 C10 C 0 1 Y N N -6.214 -4.209 -0.339 -0.572 0.793 4.680 C10 BIZ 12 BIZ C11 C11 C 0 1 N N N -7.416 -6.299 -1.373 0.476 0.692 6.963 C11 BIZ 13 BIZ O12 O12 O 0 1 N N N -8.563 -6.634 -1.586 1.460 1.325 6.631 O12 BIZ 14 BIZ N13 N13 N 0 1 N N N -6.408 -7.032 -1.809 0.365 0.231 8.225 N13 BIZ 15 BIZ C14 C14 C 0 1 N N N -5.046 -6.959 -1.365 -0.772 -0.531 8.744 C14 BIZ 16 BIZ C15 C15 C 0 1 N N S -4.353 -8.211 -1.858 -0.424 -0.817 10.214 C15 BIZ 17 BIZ C16 C16 C 0 1 Y N N -5.151 -8.577 -3.067 0.926 -0.171 10.421 C16 BIZ 18 BIZ C17 C17 C 0 1 Y N N -6.351 -7.901 -2.932 1.321 0.412 9.233 C17 BIZ 19 BIZ C18 C18 C 0 1 N N N -3.866 -9.379 -1.041 -0.338 -2.325 10.459 C18 BIZ 20 BIZ C19 C19 C 0 1 Y N N -7.339 -8.037 -3.886 2.553 1.079 9.170 C19 BIZ 21 BIZ C20 C20 C 0 1 Y N N -7.183 -8.843 -4.998 3.373 1.157 10.274 C20 BIZ 22 BIZ O21 O21 O 0 1 N N N -8.097 -8.987 -5.936 4.564 1.808 10.191 O21 BIZ 23 BIZ C22 C22 C 0 1 Y N N -5.886 -9.516 -5.090 2.983 0.569 11.478 C22 BIZ 24 BIZ C23 C23 C 0 1 Y N N -4.855 -9.389 -4.152 1.750 -0.098 11.547 C23 BIZ 25 BIZ C24 C24 C 0 1 Y N N -3.719 -10.123 -4.649 1.635 -0.596 12.920 C24 BIZ 26 BIZ C25 C25 C 0 1 Y N N -4.121 -10.705 -5.771 2.748 -0.219 13.569 C25 BIZ 27 BIZ C26 C26 C 0 1 N N N -2.326 -10.170 -4.172 0.486 -1.383 13.495 C26 BIZ 28 BIZ N27 N27 N 0 1 Y N N -5.415 -10.369 -6.030 3.567 0.478 12.725 N27 BIZ 29 BIZ "N1'" *N1 N 0 1 N N N -5.649 1.844 3.151 -3.749 0.129 -1.079 "N1'" BIZ 30 BIZ "C2'" *C2 C 0 1 Y N N -5.317 2.588 4.316 -2.926 -0.059 -2.197 "C2'" BIZ 31 BIZ "C3'" *C3 C 0 1 Y N N -4.056 3.078 4.493 -3.127 0.696 -3.334 "C3'" BIZ 32 BIZ "C4'" *C4 C 0 1 Y N N -3.700 3.865 5.580 -2.298 0.508 -4.448 "C4'" BIZ 33 BIZ "C5'" *C5 C 0 1 Y N N -4.664 4.146 6.526 -1.275 -0.458 -4.401 "C5'" BIZ 34 BIZ "C6'" *C6 C 0 1 Y N N -5.908 3.627 6.403 -1.093 -1.213 -3.247 "C6'" BIZ 35 BIZ "C7'" *C7 C 0 1 Y N N -6.224 2.867 5.289 -1.911 -1.015 -2.158 "C7'" BIZ 36 BIZ "N8'" *N8 N 0 1 Y N N -4.043 4.953 7.426 -0.630 -0.432 -5.618 "N8'" BIZ 37 BIZ "C9'" *C9 C 0 1 Y N N -2.796 5.269 7.053 -1.227 0.524 -6.417 "C9'" BIZ 38 BIZ "CA'" *C10 C 0 1 Y N N -2.510 4.547 5.972 -2.242 1.109 -5.729 "CA'" BIZ 39 BIZ "CB'" *C11 C 0 1 N N N -2.108 6.280 7.877 -0.826 0.856 -7.791 "CB'" BIZ 40 BIZ "OC'" *O12 O 0 1 N N N -2.681 6.664 8.866 -1.385 1.758 -8.387 "OC'" BIZ 41 BIZ "ND'" *N13 N 0 1 N N N -0.951 6.776 7.535 0.160 0.162 -8.392 "ND'" BIZ 42 BIZ "CE'" *C14 C 0 1 N N N -0.306 6.586 6.269 0.910 -0.935 -7.777 "CE'" BIZ 43 BIZ "CF'" *C15 C 0 1 N N S 0.724 7.679 6.100 1.909 -1.390 -8.853 "CF'" BIZ 44 BIZ "CG'" *C16 C 0 1 Y N N 0.949 8.167 7.494 1.636 -0.483 -10.033 "CG'" BIZ 45 BIZ "CH'" *C17 C 0 1 Y N N -0.085 7.644 8.255 0.614 0.380 -9.699 "CH'" BIZ 46 BIZ "CI'" *C18 C 0 1 N N N 0.470 8.794 5.125 1.658 -2.851 -9.230 "CI'" BIZ 47 BIZ "CJ'" *C19 C 0 1 Y N N -0.181 7.964 9.594 0.178 1.325 -10.638 "CJ'" BIZ 48 BIZ "CK'" *C20 C 0 1 Y N N 0.723 8.798 10.224 0.755 1.401 -11.888 "CK'" BIZ 49 BIZ "OL'" *O21 O 0 1 N N N 0.656 9.143 11.492 0.316 2.325 -12.783 "OL'" BIZ 50 BIZ "CM'" *C22 C 0 1 Y N N 1.801 9.302 9.366 1.789 0.532 -12.234 "CM'" BIZ 51 BIZ "CN'" *C23 C 0 1 Y N N 1.936 8.995 8.007 2.227 -0.419 -11.299 "CN'" BIZ 52 BIZ "CO'" *C24 C 0 1 Y N N 3.139 9.629 7.520 3.306 -1.163 -11.953 "CO'" BIZ 53 BIZ "CP'" *C25 C 0 1 Y N N 3.619 10.317 8.549 3.447 -0.650 -13.185 "CP'" BIZ 54 BIZ "CQ'" *C26 C 0 1 N N N 3.810 9.530 6.217 4.105 -2.294 -11.356 "CQ'" BIZ 55 BIZ "NR'" *N27 N 0 1 Y N N 2.837 10.133 9.650 2.549 0.363 -13.373 "NR'" BIZ 56 BIZ HN1 HN1 H 0 1 N N N -5.520 0.346 1.451 -5.034 0.094 1.099 HN1 BIZ 57 BIZ H3 H3 H 0 1 N N N -5.198 -1.618 0.630 -1.740 0.925 2.011 H3 BIZ 58 BIZ H6 H6 H 0 1 N N N -10.092 -2.400 0.959 -4.356 -1.295 5.582 H6 BIZ 59 BIZ H7 H7 H 0 1 N N N -9.092 -0.296 1.821 -5.255 -1.131 3.308 H7 BIZ 60 BIZ HN8 HN8 H 0 1 N N N -9.313 -4.834 -0.349 -2.045 -0.578 7.122 HN8 BIZ 61 BIZ H10 H10 H 0 1 N N N -5.156 -4.462 -0.523 0.225 1.321 4.178 H10 BIZ 62 BIZ H141 1H14 H 0 0 N N N -4.532 -6.020 -1.679 -0.884 -1.465 8.193 H141 BIZ 63 BIZ H142 2H14 H 0 0 N N N -4.951 -6.810 -0.264 -1.685 0.059 8.679 H142 BIZ 64 BIZ H15 H15 H 0 1 N N N -3.285 -7.902 -1.952 -1.166 -0.367 10.875 H15 BIZ 65 BIZ H181 1H18 H 0 0 N N N -3.355 -10.301 -1.404 0.190 -2.798 9.631 H181 BIZ 66 BIZ H182 2H18 H 0 0 N N N -3.194 -8.946 -0.263 0.199 -2.512 11.388 H182 BIZ 67 BIZ H183 3H18 H 0 0 N N N -4.748 -9.730 -0.457 -1.344 -2.739 10.531 H183 BIZ 68 BIZ H19 H19 H 0 1 N N N -8.284 -7.483 -3.755 2.863 1.537 8.243 H19 BIZ 69 BIZ HO2 HO2 H 0 1 N N N -7.989 -9.541 -6.700 4.395 2.731 10.426 HO2 BIZ 70 BIZ H25 H25 H 0 1 N N N -3.483 -11.360 -6.387 2.965 -0.435 14.605 H25 BIZ 71 BIZ H261 1H26 H 0 0 N N N -1.447 -10.738 -4.556 -0.191 -0.707 14.016 H261 BIZ 72 BIZ H262 2H26 H 0 0 N N N -1.993 -9.105 -4.153 -0.050 -1.884 12.689 H262 BIZ 73 BIZ H263 3H26 H 0 0 N N N -2.401 -10.452 -3.095 0.868 -2.126 14.194 H263 BIZ 74 BIZ HN7 HN7 H 0 1 N N N -5.958 -10.710 -6.822 4.428 0.853 12.966 HN7 BIZ 75 BIZ "HN1'" *HN1 H 0 0 N N N -5.228 2.076 2.251 -4.673 0.399 -1.197 "HN1'" BIZ 76 BIZ "H3'" *H3 H 0 1 N N N -3.298 2.829 3.731 -3.919 1.430 -3.365 "H3'" BIZ 77 BIZ "H6'" *H6 H 0 1 N N N -6.650 3.819 7.195 -0.310 -1.956 -3.205 "H6'" BIZ 78 BIZ "H7'" *H7 H 0 1 N N N -7.244 2.465 5.171 -1.764 -1.603 -1.264 "H7'" BIZ 79 BIZ "HN8'" *HN8 H 0 0 N N N -4.468 5.286 8.291 0.118 -0.993 -5.872 "HN8'" BIZ 80 BIZ "H10'" *H10 H 0 0 N N N -1.510 4.519 5.505 -2.890 1.892 -6.093 "H10'" BIZ 81 BIZ "H4'1" 1H4* H 0 0 N N N 0.126 5.564 6.154 1.441 -0.581 -6.893 "H4'1" BIZ 82 BIZ "H4'2" 2H4* H 0 0 N N N -1.027 6.538 5.420 0.238 -1.752 -7.514 "H4'2" BIZ 83 BIZ "H15'" *H15 H 0 0 N N N 1.615 7.239 5.595 2.932 -1.259 -8.502 "H15'" BIZ 84 BIZ "H8'1" 1H8* H 0 0 N N N 1.229 9.600 5.000 2.133 -3.502 -8.497 "H8'1" BIZ 85 BIZ "H8'2" 2H8* H 0 0 N N N 0.256 8.349 4.125 0.585 -3.043 -9.246 "H8'2" BIZ 86 BIZ "H8'3" 3H8* H 0 0 N N N -0.510 9.264 5.371 2.076 -3.049 -10.217 "H8'3" BIZ 87 BIZ "H19'" *H19 H 0 0 N N N -1.010 7.537 10.182 -0.622 2.002 -10.380 "H19'" BIZ 88 BIZ "HO2'" *HO2 H 0 0 N N N 1.277 9.716 11.925 0.845 3.123 -12.644 "HO2'" BIZ 89 BIZ "H25'" *H25 H 0 0 N N N 4.525 10.943 8.497 4.162 -0.989 -13.920 "H25'" BIZ 90 BIZ "H6'1" 1H6* H 0 0 N N N 4.738 10.019 5.841 4.937 -1.887 -10.782 "H6'1" BIZ 91 BIZ "H6'2" 2H6* H 0 0 N N N 3.979 8.438 6.064 3.465 -2.884 -10.700 "H6'2" BIZ 92 BIZ "H6'3" 3H6* H 0 0 N N N 3.025 9.792 5.469 4.489 -2.928 -12.155 "H6'3" BIZ 93 BIZ "HN7'" *HN7 H 0 0 N N N 3.004 10.558 10.561 2.460 0.886 -14.185 "HN7'" BIZ 94 # 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 BIZ C O DOUB N N 1 BIZ C N1 SING N N 2 BIZ C "N1'" SING N N 3 BIZ N1 C2 SING N N 4 BIZ N1 HN1 SING N N 5 BIZ C2 C3 DOUB Y N 6 BIZ C2 C7 SING Y N 7 BIZ C3 C4 SING Y N 8 BIZ C3 H3 SING N N 9 BIZ C4 C5 DOUB Y N 10 BIZ C4 C10 SING Y N 11 BIZ C5 C6 SING Y N 12 BIZ C5 N8 SING Y N 13 BIZ C6 C7 DOUB Y N 14 BIZ C6 H6 SING N N 15 BIZ C7 H7 SING N N 16 BIZ N8 C9 SING Y N 17 BIZ N8 HN8 SING N N 18 BIZ C9 C10 DOUB Y N 19 BIZ C9 C11 SING N N 20 BIZ C10 H10 SING N N 21 BIZ C11 O12 DOUB N N 22 BIZ C11 N13 SING N N 23 BIZ N13 C14 SING N N 24 BIZ N13 C17 SING N N 25 BIZ C14 C15 SING N N 26 BIZ C14 H141 SING N N 27 BIZ C14 H142 SING N N 28 BIZ C15 C16 SING N N 29 BIZ C15 C18 SING N N 30 BIZ C15 H15 SING N N 31 BIZ C16 C17 DOUB Y N 32 BIZ C16 C23 SING Y N 33 BIZ C17 C19 SING Y N 34 BIZ C18 H181 SING N N 35 BIZ C18 H182 SING N N 36 BIZ C18 H183 SING N N 37 BIZ C19 C20 DOUB Y N 38 BIZ C19 H19 SING N N 39 BIZ C20 O21 SING N N 40 BIZ C20 C22 SING Y N 41 BIZ O21 HO2 SING N N 42 BIZ C22 C23 DOUB Y N 43 BIZ C22 N27 SING Y N 44 BIZ C23 C24 SING Y N 45 BIZ C24 C25 DOUB Y N 46 BIZ C24 C26 SING N N 47 BIZ C25 N27 SING Y N 48 BIZ C25 H25 SING N N 49 BIZ C26 H261 SING N N 50 BIZ C26 H262 SING N N 51 BIZ C26 H263 SING N N 52 BIZ N27 HN7 SING N N 53 BIZ "N1'" "C2'" SING N N 54 BIZ "N1'" "HN1'" SING N N 55 BIZ "C2'" "C3'" DOUB Y N 56 BIZ "C2'" "C7'" SING Y N 57 BIZ "C3'" "C4'" SING Y N 58 BIZ "C3'" "H3'" SING N N 59 BIZ "C4'" "C5'" DOUB Y N 60 BIZ "C4'" "CA'" SING Y N 61 BIZ "C5'" "C6'" SING Y N 62 BIZ "C5'" "N8'" SING Y N 63 BIZ "C6'" "C7'" DOUB Y N 64 BIZ "C6'" "H6'" SING N N 65 BIZ "C7'" "H7'" SING N N 66 BIZ "N8'" "C9'" SING Y N 67 BIZ "N8'" "HN8'" SING N N 68 BIZ "C9'" "CA'" DOUB Y N 69 BIZ "C9'" "CB'" SING N N 70 BIZ "CA'" "H10'" SING N N 71 BIZ "CB'" "OC'" DOUB N N 72 BIZ "CB'" "ND'" SING N N 73 BIZ "ND'" "CE'" SING N N 74 BIZ "ND'" "CH'" SING N N 75 BIZ "CE'" "CF'" SING N N 76 BIZ "CE'" "H4'1" SING N N 77 BIZ "CE'" "H4'2" SING N N 78 BIZ "CF'" "CG'" SING N N 79 BIZ "CF'" "CI'" SING N N 80 BIZ "CF'" "H15'" SING N N 81 BIZ "CG'" "CH'" DOUB Y N 82 BIZ "CG'" "CN'" SING Y N 83 BIZ "CH'" "CJ'" SING Y N 84 BIZ "CI'" "H8'1" SING N N 85 BIZ "CI'" "H8'2" SING N N 86 BIZ "CI'" "H8'3" SING N N 87 BIZ "CJ'" "CK'" DOUB Y N 88 BIZ "CJ'" "H19'" SING N N 89 BIZ "CK'" "OL'" SING N N 90 BIZ "CK'" "CM'" SING Y N 91 BIZ "OL'" "HO2'" SING N N 92 BIZ "CM'" "CN'" DOUB Y N 93 BIZ "CM'" "NR'" SING Y N 94 BIZ "CN'" "CO'" SING Y N 95 BIZ "CO'" "CP'" DOUB Y N 96 BIZ "CO'" "CQ'" SING N N 97 BIZ "CP'" "NR'" SING Y N 98 BIZ "CP'" "H25'" SING N N 99 BIZ "CQ'" "H6'1" SING N N 100 BIZ "CQ'" "H6'2" SING N N 101 BIZ "CQ'" "H6'3" SING N N 102 BIZ "NR'" "HN7'" SING N N 103 # 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 BIZ SMILES ACDLabs 10.04 "O=C(N3c2cc(O)c1c(c(cn1)C)c2C(C)C3)c5cc4cc(ccc4n5)NC(=O)Nc6cc7cc(nc7cc6)C(=O)N%10c9cc(O)c8c(c(cn8)C)c9C(C)C%10" BIZ SMILES_CANONICAL CACTVS 3.341 "C[C@@H]1CN(C(=O)c2[nH]c3ccc(NC(=O)Nc4ccc5[nH]c(cc5c4)C(=O)N6C[C@@H](C)c7c6cc(O)c8[nH]cc(C)c78)cc3c2)c9cc(O)c%10[nH]cc(C)c%10c19" BIZ SMILES CACTVS 3.341 "C[CH]1CN(C(=O)c2[nH]c3ccc(NC(=O)Nc4ccc5[nH]c(cc5c4)C(=O)N6C[CH](C)c7c6cc(O)c8[nH]cc(C)c78)cc3c2)c9cc(O)c%10[nH]cc(C)c%10c19" BIZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1c[nH]c2c1c3c(cc2O)N(C[C@H]3C)C(=O)c4cc5cc(ccc5[nH]4)NC(=O)Nc6ccc7c(c6)cc([nH]7)C(=O)N8C[C@H](c9c8cc(c1c9c(c[nH]1)C)O)C" BIZ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1c[nH]c2c1c3c(cc2O)N(CC3C)C(=O)c4cc5cc(ccc5[nH]4)NC(=O)Nc6ccc7c(c6)cc([nH]7)C(=O)N8CC(c9c8cc(c1c9c(c[nH]1)C)O)C" BIZ InChI InChI 1.03 ;InChI=1S/C43H38N8O5/c1-19-15-44-39-33(52)13-31-35(37(19)39)21(3)17-50(31)41(54)29-11-23-9-25(5-7-27(23)48-29)46-43(56)47-26-6-8-28-24(10-26)12-30(49-28)42(55)51-18-22(4)36-32(51)14-34(53)40-38(36)20(2)16-45-40/h5-16,21-22,44-45,48-49,52-53H,17-18H2,1-4H3,(H2,46,47,56)/t21-,22-/m1/s1 ; BIZ InChIKey InChI 1.03 OAOMXBKMJIBOHZ-FGZHOGPDSA-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 BIZ "SYSTEMATIC NAME" ACDLabs 10.04 "1,3-bis(2-{[(1S)-5-hydroxy-1,8-dimethyl-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl]carbonyl}-1H-indol-5-yl)urea" BIZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3-bis[2-[[(8S)-4-hydroxy-1,8-dimethyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]carbonyl]-1H-indol-5-yl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BIZ "Create component" 1999-07-08 RCSB BIZ "Modify descriptor" 2011-06-04 RCSB #