data_BH0 # _chem_comp.id BH0 _chem_comp.name "3-({5-BENZYL-6-HYDROXY-2,4-BIS-(4-HYDROXY-BENZYL)-3-OXO-[1,2,4]-TRIAZEPANE-1-SULFONYL)-BENZONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H30 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-05-11 _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 598.669 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BH0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1T7K _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 BH0 C1 C1 C 0 1 N N R 14.053 22.946 5.613 -0.447 -3.351 0.925 C1 BH0 1 BH0 C2 C2 C 0 1 N N N 14.410 23.540 7.012 -1.290 -3.203 2.199 C2 BH0 2 BH0 C3 C3 C 0 1 Y N N 14.982 22.479 7.941 -1.493 -4.527 2.876 C3 BH0 3 BH0 C4 C4 C 0 1 Y N N 16.325 22.030 7.788 -2.593 -5.309 2.542 C4 BH0 4 BH0 C5 C5 C 0 1 Y N N 16.859 21.037 8.642 -2.782 -6.539 3.172 C5 BH0 5 BH0 C6 C6 C 0 1 Y N N 16.052 20.477 9.665 -1.870 -6.978 4.132 C6 BH0 6 BH0 C7 C7 C 0 1 Y N N 14.713 20.912 9.831 -0.770 -6.188 4.462 C7 BH0 7 BH0 C8 C8 C 0 1 Y N N 14.181 21.906 8.976 -0.580 -4.958 3.832 C8 BH0 8 BH0 C9 C9 C 0 1 N N R 13.642 24.028 4.543 0.302 -2.076 0.510 C9 BH0 9 BH0 O1 O1 O 0 1 N N N 14.652 25.007 4.465 1.210 -1.695 1.545 O1 BH0 10 BH0 C10 C10 C 0 1 N N N 12.306 24.756 4.825 -0.601 -0.886 0.240 C10 BH0 11 BH0 N1 N1 N 0 1 N N N 11.250 23.767 4.877 -1.514 -1.170 -0.875 N1 BH0 12 BH0 S1 S1 S 0 1 N N N 10.425 23.224 3.431 -0.895 -1.187 -2.462 S1 BH0 13 BH0 O2 O2 O 0 1 N N N 11.391 23.214 2.370 -1.989 -1.320 -3.404 O2 BH0 14 BH0 N2 N2 N 0 1 N N N 11.008 23.014 6.052 -2.626 -2.088 -0.607 N2 BH0 15 BH0 N3 N3 N 0 1 N N N 13.053 21.786 5.824 -1.228 -3.969 -0.172 N3 BH0 16 BH0 C11 C11 C 0 1 N N N 11.746 21.909 6.313 -2.441 -3.463 -0.670 C11 BH0 17 BH0 O3 O3 O 0 1 N N N 11.254 20.986 6.974 -3.319 -4.203 -1.130 O3 BH0 18 BH0 C14 C14 C 0 1 N N N 13.469 20.357 5.581 -0.871 -5.344 -0.504 C14 BH0 19 BH0 C15 C15 C 0 1 N N N 9.858 23.370 6.921 -3.910 -1.450 -0.830 C15 BH0 20 BH0 C12 C12 C 0 1 Y N N 9.113 24.374 3.111 -0.286 0.468 -2.581 C12 BH0 21 BH0 C17 C17 C 0 1 Y N N 14.174 20.178 3.131 1.309 -5.352 -1.728 C17 BH0 22 BH0 C18 C18 C 0 1 Y N N 15.112 19.791 2.145 2.045 -5.429 -2.910 C18 BH0 23 BH0 C19 C19 C 0 1 Y N N 16.340 19.196 2.523 1.389 -5.580 -4.132 C19 BH0 24 BH0 C20 C20 C 0 1 Y N N 16.633 18.988 3.897 -0.003 -5.655 -4.172 C20 BH0 25 BH0 C21 C21 C 0 1 Y N N 15.695 19.374 4.880 -0.740 -5.578 -2.990 C21 BH0 26 BH0 C22 C22 C 0 1 Y N N 14.458 19.972 4.509 -0.078 -5.427 -1.776 C22 BH0 27 BH0 C23 C23 C 0 1 Y N N 10.735 25.457 8.110 -4.545 -0.154 1.211 C23 BH0 28 BH0 C24 C24 C 0 1 Y N N 10.568 26.798 8.550 -5.271 -0.017 2.394 C24 BH0 29 BH0 C25 C25 C 0 1 Y N N 9.366 27.489 8.270 -6.139 -1.030 2.801 C25 BH0 30 BH0 C26 C26 C 0 1 Y N N 8.335 26.842 7.551 -6.281 -2.180 2.024 C26 BH0 31 BH0 C27 C27 C 0 1 Y N N 8.505 25.511 7.118 -5.555 -2.317 0.841 C27 BH0 32 BH0 C28 C28 C 0 1 Y N N 9.704 24.801 7.388 -4.692 -1.302 0.443 C28 BH0 33 BH0 O4 O4 O 0 1 N N N 17.261 18.819 1.566 2.108 -5.653 -5.286 O4 BH0 34 BH0 O5 O5 O 0 1 N N N 9.192 28.794 8.693 -6.846 -0.897 3.956 O5 BH0 35 BH0 C31 C31 C 0 1 Y N N 9.334 25.498 2.283 -1.166 1.526 -2.427 C31 BH0 36 BH0 C32 C32 C 0 1 Y N N 7.835 24.149 3.692 1.061 0.676 -2.826 C32 BH0 37 BH0 O8 O8 O 0 1 N N N 9.758 22.016 3.833 0.245 -2.081 -2.521 O8 BH0 38 BH0 C33 C33 C 0 1 Y N N 8.264 26.402 2.040 -0.684 2.832 -2.521 C33 BH0 39 BH0 C34 C34 C 0 1 Y N N 6.773 25.057 3.445 1.542 1.982 -2.919 C34 BH0 40 BH0 C13 C13 C 0 1 Y N N 6.985 26.191 2.616 0.670 3.059 -2.767 C13 BH0 41 BH0 C16 C16 C 0 1 N N N 8.489 27.545 1.206 -1.577 3.936 -2.365 C16 BH0 42 BH0 N4 N4 N 0 1 N N N 8.667 28.494 0.563 -2.304 4.834 -2.239 N4 BH0 43 BH0 H11 1H1 H 0 1 N N N 14.967 22.520 5.137 0.330 -4.081 1.190 H11 BH0 44 BH0 H21 1H2 H 0 1 N N N 13.534 24.055 7.472 -2.253 -2.758 1.939 H21 BH0 45 BH0 H22 2H2 H 0 1 N N N 15.096 24.414 6.921 -0.794 -2.503 2.875 H22 BH0 46 BH0 H44 4H4 H 0 1 N N N 16.962 22.458 6.996 -3.308 -4.975 1.795 H44 BH0 47 BH0 H55 5H5 H 0 1 N N N 17.901 20.701 8.511 -3.639 -7.155 2.915 H55 BH0 48 BH0 H66 6H6 H 0 1 N N N 16.466 19.702 10.332 -2.018 -7.936 4.622 H66 BH0 49 BH0 H77 7H7 H 0 1 N N N 14.085 20.477 10.626 -0.060 -6.530 5.209 H77 BH0 50 BH0 H88 8H8 H 0 1 N N N 13.138 22.236 9.117 0.280 -4.348 4.095 H88 BH0 51 BH0 H99 9H9 H 0 1 N N N 13.507 23.462 3.592 0.909 -2.292 -0.377 H99 BH0 52 BH0 H101 1H10 H 0 0 N N N 12.097 25.569 4.091 -1.179 -0.611 1.131 H101 BH0 53 BH0 H102 2H10 H 0 0 N N N 12.347 25.388 5.743 -0.003 0.003 0.004 H102 BH0 54 BH0 H141 1H14 H 0 0 N N N 12.542 19.760 5.414 -1.798 -5.922 -0.588 H141 BH0 55 BH0 H142 2H14 H 0 0 N N N 13.843 19.946 6.548 -0.306 -5.756 0.339 H142 BH0 56 BH0 H151 1H15 H 0 0 N N N 9.862 22.701 7.813 -4.465 -2.053 -1.556 H151 BH0 57 BH0 H152 2H15 H 0 0 N N N 8.916 23.055 6.415 -3.723 -0.475 -1.292 H152 BH0 58 BH0 H117 17H1 H 0 0 N N N 13.221 20.641 2.825 1.828 -5.234 -0.781 H117 BH0 59 BH0 H118 18H1 H 0 0 N N N 14.885 19.954 1.078 3.129 -5.369 -2.873 H118 BH0 60 BH0 H220 20H2 H 0 0 N N N 17.588 18.527 4.200 -0.520 -5.772 -5.121 H220 BH0 61 BH0 H221 21H2 H 0 0 N N N 15.930 19.207 5.945 -1.824 -5.637 -3.030 H221 BH0 62 BH0 H223 23H2 H 0 0 N N N 11.673 24.921 8.331 -3.871 0.641 0.903 H223 BH0 63 BH0 H224 24H2 H 0 0 N N N 11.373 27.303 9.110 -5.156 0.881 2.995 H224 BH0 64 BH0 H226 26H2 H 0 0 N N N 7.396 27.377 7.328 -6.955 -2.973 2.336 H226 BH0 65 BH0 H227 27H2 H 0 0 N N N 7.690 25.019 6.561 -5.672 -3.216 0.243 H227 BH0 66 BH0 H331 31H3 H 0 0 N N N 10.327 25.667 1.833 -2.221 1.343 -2.235 H331 BH0 67 BH0 H332 32H3 H 0 0 N N N 7.667 23.269 4.335 1.749 -0.156 -2.946 H332 BH0 68 BH0 H334 34H3 H 0 0 N N N 5.783 24.881 3.898 2.596 2.159 -3.112 H334 BH0 69 BH0 H113 13H1 H 0 0 N N N 6.164 26.901 2.421 1.061 4.071 -2.843 H113 BH0 70 BH0 HO1 HO1 H 0 1 N N N 9.152 28.817 9.642 -6.325 -0.414 4.616 HO1 BH0 71 BH0 HO2 HO2 H 0 1 N N N 16.827 18.732 0.725 2.880 -5.068 -5.239 HO2 BH0 72 BH0 HO3 HO3 H 0 1 N N N 14.810 25.227 3.555 1.918 -1.193 1.114 HO3 BH0 73 # 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 BH0 C1 C2 SING N N 1 BH0 C1 C9 SING N N 2 BH0 C1 N3 SING N N 3 BH0 C1 H11 SING N N 4 BH0 C2 C3 SING N N 5 BH0 C2 H21 SING N N 6 BH0 C2 H22 SING N N 7 BH0 C3 C4 DOUB Y N 8 BH0 C3 C8 SING Y N 9 BH0 C4 C5 SING Y N 10 BH0 C4 H44 SING N N 11 BH0 C5 C6 DOUB Y N 12 BH0 C5 H55 SING N N 13 BH0 C6 C7 SING Y N 14 BH0 C6 H66 SING N N 15 BH0 C7 C8 DOUB Y N 16 BH0 C7 H77 SING N N 17 BH0 C8 H88 SING N N 18 BH0 C9 O1 SING N N 19 BH0 C9 C10 SING N N 20 BH0 C9 H99 SING N N 21 BH0 C10 N1 SING N N 22 BH0 C10 H101 SING N N 23 BH0 C10 H102 SING N N 24 BH0 N1 S1 SING N N 25 BH0 N1 N2 SING N N 26 BH0 S1 O2 DOUB N N 27 BH0 S1 C12 SING N N 28 BH0 S1 O8 DOUB N N 29 BH0 N2 C11 SING N N 30 BH0 N2 C15 SING N N 31 BH0 N3 C11 SING N N 32 BH0 N3 C14 SING N N 33 BH0 C11 O3 DOUB N N 34 BH0 C14 C22 SING N N 35 BH0 C14 H141 SING N N 36 BH0 C14 H142 SING N N 37 BH0 C15 C28 SING N N 38 BH0 C15 H151 SING N N 39 BH0 C15 H152 SING N N 40 BH0 C12 C31 DOUB Y N 41 BH0 C12 C32 SING Y N 42 BH0 C17 C18 DOUB Y N 43 BH0 C17 C22 SING Y N 44 BH0 C17 H117 SING N N 45 BH0 C18 C19 SING Y N 46 BH0 C18 H118 SING N N 47 BH0 C19 C20 DOUB Y N 48 BH0 C19 O4 SING N N 49 BH0 C20 C21 SING Y N 50 BH0 C20 H220 SING N N 51 BH0 C21 C22 DOUB Y N 52 BH0 C21 H221 SING N N 53 BH0 C23 C24 DOUB Y N 54 BH0 C23 C28 SING Y N 55 BH0 C23 H223 SING N N 56 BH0 C24 C25 SING Y N 57 BH0 C24 H224 SING N N 58 BH0 C25 C26 DOUB Y N 59 BH0 C25 O5 SING N N 60 BH0 C26 C27 SING Y N 61 BH0 C26 H226 SING N N 62 BH0 C27 C28 DOUB Y N 63 BH0 C27 H227 SING N N 64 BH0 C31 C33 SING Y N 65 BH0 C31 H331 SING N N 66 BH0 C32 C34 DOUB Y N 67 BH0 C32 H332 SING N N 68 BH0 C33 C13 DOUB Y N 69 BH0 C33 C16 SING N N 70 BH0 C34 C13 SING Y N 71 BH0 C34 H334 SING N N 72 BH0 C13 H113 SING N N 73 BH0 C16 N4 TRIP N N 74 BH0 HO1 O5 SING N N 75 BH0 HO2 O4 SING N N 76 BH0 HO3 O1 SING N N 77 # 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 BH0 SMILES ACDLabs 10.04 "O=S(=O)(c1cccc(C#N)c1)N2N(C(=O)N(C(C(O)C2)Cc3ccccc3)Cc4ccc(O)cc4)Cc5ccc(O)cc5" BH0 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[C@@H]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N" BH0 SMILES CACTVS 3.341 "O[CH]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc3ccc(O)cc3)[CH]1Cc4ccccc4)[S](=O)(=O)c5cccc(c5)C#N" BH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]2[C@@H](CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O" BH0 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2C(CN(N(C(=O)N2Cc3ccc(cc3)O)Cc4ccc(cc4)O)S(=O)(=O)c5cccc(c5)C#N)O" BH0 InChI InChI 1.03 "InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1" BH0 InChIKey InChI 1.03 UYUWNNRWESUYOB-FIRIVFDPSA-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 BH0 "SYSTEMATIC NAME" ACDLabs 10.04 "3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis(4-hydroxybenzyl)-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile" BH0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[[(5R,6R)-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-5-(phenylmethyl)-1,2,4-triazepan-1-yl]sulfonyl]benzonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BH0 "Create component" 2004-05-11 RCSB BH0 "Modify descriptor" 2011-06-04 RCSB #