data_A88 # _chem_comp.id A88 _chem_comp.name "(5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXYBENZYL)-1,5-DIBENZYL-3-OXO-6-HYDROXY-1,2,4-TRIAZACYCLOHEPTANE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H37 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms A-98881 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-07 _chem_comp.pdbx_modified_date 2021-03-01 _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 583.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A88 _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 1PRO _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 A88 N1 N1 N 0 1 N N N -8.609 17.479 26.967 -0.325 0.806 0.618 N1 A88 1 A88 N2 N2 N 0 1 N N N -8.635 16.034 26.795 1.031 0.707 0.639 N2 A88 2 A88 C3 C3 C 0 1 N N N -8.834 15.139 27.793 1.693 -0.089 -0.219 C3 A88 3 A88 O3 O3 O 0 1 N N N -8.196 14.058 27.749 2.875 0.134 -0.396 O3 A88 4 A88 N4 N4 N 0 1 N N N -9.738 15.500 28.737 1.151 -1.095 -0.896 N4 A88 5 A88 C5 C5 C 0 1 N N R -10.783 16.411 28.690 -0.199 -1.594 -0.631 C5 A88 6 A88 C6 C6 C 0 1 N N R -10.507 17.943 28.312 -0.428 -1.660 0.885 C6 A88 7 A88 O6 O6 O 0 1 N N N -11.712 18.578 28.625 -1.433 -2.634 1.174 O6 A88 8 A88 C7 C7 C 0 1 N N N -9.955 18.217 26.928 -0.882 -0.299 1.377 C7 A88 9 A88 C8 C8 C 0 1 N N N -7.597 18.011 27.981 -0.669 2.034 1.348 C8 A88 10 A88 C9 C9 C 0 1 Y N N -6.261 18.014 27.260 -2.133 2.338 1.157 C9 A88 11 A88 C10 C10 C 0 1 Y N N -5.999 18.999 26.290 -3.055 1.914 2.095 C10 A88 12 A88 C11 C11 C 0 1 Y N N -4.798 18.968 25.587 -4.398 2.193 1.920 C11 A88 13 A88 C12 C12 C 0 1 Y N N -3.866 17.965 25.866 -4.818 2.896 0.807 C12 A88 14 A88 C13 C13 C 0 1 Y N N -4.140 16.995 26.834 -3.896 3.321 -0.130 C13 A88 15 A88 C14 C14 C 0 1 Y N N -5.330 17.010 27.541 -2.553 3.046 0.046 C14 A88 16 A88 C15 C15 C 0 1 N N N -11.835 15.724 27.779 -1.225 -0.650 -1.263 C15 A88 17 A88 C16 C16 C 0 1 Y N N -12.513 14.511 28.440 -2.570 -1.327 -1.306 C16 A88 18 A88 C17 C17 C 0 1 Y N N -13.515 14.689 29.410 -3.513 -1.053 -0.333 C17 A88 19 A88 C18 C18 C 0 1 Y N N -14.126 13.570 29.989 -4.748 -1.674 -0.372 C18 A88 20 A88 C19 C19 C 0 1 Y N N -13.742 12.283 29.609 -5.039 -2.569 -1.384 C19 A88 21 A88 C20 C20 C 0 1 Y N N -12.748 12.118 28.647 -4.097 -2.843 -2.357 C20 A88 22 A88 C21 C21 C 0 1 Y N N -12.129 13.220 28.057 -2.864 -2.219 -2.321 C21 A88 23 A88 C22 C22 C 0 1 N N N -9.508 14.689 30.031 1.941 -1.737 -1.950 C22 A88 24 A88 C23 C23 C 0 1 Y N N -9.761 15.313 31.393 1.737 -1.001 -3.249 C23 A88 25 A88 C24 C24 C 0 1 Y N N -10.888 14.957 32.122 2.512 0.103 -3.545 C24 A88 26 A88 C25 C25 C 0 1 Y N N -11.106 15.550 33.365 2.325 0.781 -4.739 C25 A88 27 A88 C26 C26 C 0 1 Y N N -10.186 16.464 33.869 1.352 0.349 -5.636 C26 A88 28 A88 C27 C27 C 0 1 Y N N -9.060 16.830 33.141 0.583 -0.763 -5.336 C27 A88 29 A88 C28 C28 C 0 1 Y N N -8.854 16.253 31.895 0.774 -1.434 -4.142 C28 A88 30 A88 O29 O29 O 0 1 N N N -10.386 17.027 35.070 1.165 1.011 -6.809 O29 A88 31 A88 O30 O30 O 0 1 N N N -12.330 15.289 33.995 3.087 1.869 -5.032 O30 A88 32 A88 C31 C31 C 0 1 N N N -13.219 14.146 33.846 3.975 2.060 -3.929 C31 A88 33 A88 C32 C32 C 0 1 N N N -7.903 15.578 25.526 1.791 1.482 1.622 C32 A88 34 A88 C33 C33 C 0 1 Y N N -8.325 16.126 24.190 2.129 0.605 2.800 C33 A88 35 A88 C34 C34 C 0 1 Y N N -9.601 15.845 23.679 3.245 -0.209 2.756 C34 A88 36 A88 C35 C35 C 0 1 Y N N -9.964 16.357 22.435 3.560 -1.015 3.834 C35 A88 37 A88 C36 C36 C 0 1 Y N N -9.050 17.141 21.725 2.756 -1.007 4.962 C36 A88 38 A88 C37 C37 C 0 1 Y N N -7.790 17.408 22.246 1.633 -0.186 5.008 C37 A88 39 A88 C38 C38 C 0 1 Y N N -7.423 16.897 23.470 1.327 0.622 3.926 C38 A88 40 A88 O39 O39 O 0 1 N N N -9.642 17.479 20.566 3.064 -1.799 6.024 O39 A88 41 A88 O40 O40 O 0 1 N N N -6.977 18.284 21.532 0.842 -0.175 6.113 O40 A88 42 A88 C41 C41 C 0 1 N N N -6.275 19.323 22.266 -0.212 0.754 5.857 C41 A88 43 A88 H5 H5 H 0 1 N N N -11.112 16.601 29.738 -0.309 -2.590 -1.060 H5 A88 44 A88 H6 H6 H 0 1 N N N -9.648 18.354 28.892 0.501 -1.936 1.382 H6 A88 45 A88 HO6 HO6 H 0 1 N N N -11.548 19.486 28.400 -1.545 -2.643 2.135 HO6 A88 46 A88 H71 1H7 H 0 1 N N N -9.894 19.294 26.649 -1.970 -0.251 1.317 H71 A88 47 A88 H72 2H7 H 0 1 N N N -10.627 17.928 26.086 -0.588 -0.189 2.421 H72 A88 48 A88 H81 1H8 H 0 1 N N N -7.874 19.000 28.413 -0.462 1.897 2.409 H81 A88 49 A88 H82 2H8 H 0 1 N N N -7.586 17.445 28.941 -0.073 2.863 0.965 H82 A88 50 A88 H10 H10 H 0 1 N N N -6.734 19.794 26.081 -2.727 1.364 2.965 H10 A88 51 A88 H11 H11 H 0 1 N N N -4.587 19.729 24.817 -5.118 1.861 2.653 H11 A88 52 A88 H12 H12 H 0 1 N N N -2.908 17.938 25.319 -5.867 3.113 0.670 H12 A88 53 A88 H13 H13 H 0 1 N N N -3.402 16.202 27.044 -4.225 3.871 -1.000 H13 A88 54 A88 H14 H14 H 0 1 N N N -5.530 16.242 28.307 -1.833 3.378 -0.686 H14 A88 55 A88 H151 1H15 H 0 0 N N N -12.595 16.459 27.427 -1.295 0.260 -0.668 H151 A88 56 A88 H152 2H15 H 0 0 N N N -11.385 15.441 26.798 -0.912 -0.399 -2.276 H152 A88 57 A88 H17 H17 H 0 1 N N N -13.820 15.703 29.715 -3.286 -0.353 0.457 H17 A88 58 A88 H18 H18 H 0 1 N N N -14.914 13.703 30.748 -5.484 -1.459 0.387 H18 A88 59 A88 H19 H19 H 0 1 N N N -14.221 11.401 30.066 -6.003 -3.055 -1.414 H19 A88 60 A88 H20 H20 H 0 1 N N N -12.446 11.099 28.348 -4.324 -3.543 -3.148 H20 A88 61 A88 H21 H21 H 0 1 N N N -11.344 13.072 27.295 -2.127 -2.433 -3.081 H21 A88 62 A88 H221 1H22 H 0 0 N N N -10.103 13.748 29.962 1.620 -2.772 -2.064 H221 A88 63 A88 H222 2H22 H 0 0 N N N -8.463 14.298 30.015 2.996 -1.711 -1.679 H222 A88 64 A88 H24 H24 H 0 1 N N N -11.598 14.215 31.720 3.263 0.439 -2.846 H24 A88 65 A88 H27 H27 H 0 1 N N N -8.343 17.564 33.544 -0.169 -1.102 -6.032 H27 A88 66 A88 H28 H28 H 0 1 N N N -7.969 16.541 31.303 0.171 -2.298 -3.908 H28 A88 67 A88 HO9 HO9 H 0 1 N N N -9.757 17.651 35.414 0.499 1.691 -6.643 HO9 A88 68 A88 H311 1H31 H 0 0 N N N -14.193 13.938 34.347 4.610 2.925 -4.119 H311 A88 69 A88 H312 2H31 H 0 0 N N N -13.430 14.078 32.753 3.396 2.226 -3.021 H312 A88 70 A88 H313 3H31 H 0 0 N N N -12.585 13.252 34.052 4.597 1.173 -3.806 H313 A88 71 A88 H321 1H32 H 0 0 N N N -6.811 15.764 25.658 2.711 1.847 1.165 H321 A88 72 A88 H322 2H32 H 0 0 N N N -7.932 14.464 25.479 1.192 2.328 1.959 H322 A88 73 A88 H34 H34 H 0 1 N N N -10.313 15.226 24.250 3.872 -0.216 1.876 H34 A88 74 A88 H35 H35 H 0 1 N N N -10.962 16.144 22.017 4.431 -1.652 3.796 H35 A88 75 A88 H38 H38 H 0 1 N N N -6.416 17.103 23.869 0.456 1.260 3.958 H38 A88 76 A88 HO3 HO3 H 0 1 N N N -9.020 18.011 20.083 3.640 -1.281 6.602 HO3 A88 77 A88 H411 1H41 H 0 0 N N N -5.623 20.024 21.694 -0.876 0.797 6.720 H411 A88 78 A88 H412 2H41 H 0 0 N N N -7.013 19.912 22.858 0.210 1.741 5.673 H412 A88 79 A88 H413 3H41 H 0 0 N N N -5.676 18.852 23.080 -0.775 0.431 4.981 H413 A88 80 # # 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 A88 N1 N2 SING N N 1 A88 N1 C7 SING N N 2 A88 N1 C8 SING N N 3 A88 N2 C3 SING N N 4 A88 N2 C32 SING N N 5 A88 C3 O3 DOUB N N 6 A88 C3 N4 SING N N 7 A88 N4 C5 SING N N 8 A88 N4 C22 SING N N 9 A88 C5 C6 SING N N 10 A88 C5 C15 SING N N 11 A88 C5 H5 SING N N 12 A88 C6 O6 SING N N 13 A88 C6 C7 SING N N 14 A88 C6 H6 SING N N 15 A88 O6 HO6 SING N N 16 A88 C7 H71 SING N N 17 A88 C7 H72 SING N N 18 A88 C8 C9 SING N N 19 A88 C8 H81 SING N N 20 A88 C8 H82 SING N N 21 A88 C9 C10 DOUB Y N 22 A88 C9 C14 SING Y N 23 A88 C10 C11 SING Y N 24 A88 C10 H10 SING N N 25 A88 C11 C12 DOUB Y N 26 A88 C11 H11 SING N N 27 A88 C12 C13 SING Y N 28 A88 C12 H12 SING N N 29 A88 C13 C14 DOUB Y N 30 A88 C13 H13 SING N N 31 A88 C14 H14 SING N N 32 A88 C15 C16 SING N N 33 A88 C15 H151 SING N N 34 A88 C15 H152 SING N N 35 A88 C16 C17 DOUB Y N 36 A88 C16 C21 SING Y N 37 A88 C17 C18 SING Y N 38 A88 C17 H17 SING N N 39 A88 C18 C19 DOUB Y N 40 A88 C18 H18 SING N N 41 A88 C19 C20 SING Y N 42 A88 C19 H19 SING N N 43 A88 C20 C21 DOUB Y N 44 A88 C20 H20 SING N N 45 A88 C21 H21 SING N N 46 A88 C22 C23 SING N N 47 A88 C22 H221 SING N N 48 A88 C22 H222 SING N N 49 A88 C23 C24 DOUB Y N 50 A88 C23 C28 SING Y N 51 A88 C24 C25 SING Y N 52 A88 C24 H24 SING N N 53 A88 C25 C26 DOUB Y N 54 A88 C25 O30 SING N N 55 A88 C26 C27 SING Y N 56 A88 C26 O29 SING N N 57 A88 C27 C28 DOUB Y N 58 A88 C27 H27 SING N N 59 A88 C28 H28 SING N N 60 A88 O29 HO9 SING N N 61 A88 O30 C31 SING N N 62 A88 C31 H311 SING N N 63 A88 C31 H312 SING N N 64 A88 C31 H313 SING N N 65 A88 C32 C33 SING N N 66 A88 C32 H321 SING N N 67 A88 C32 H322 SING N N 68 A88 C33 C34 DOUB Y N 69 A88 C33 C38 SING Y N 70 A88 C34 C35 SING Y N 71 A88 C34 H34 SING N N 72 A88 C35 C36 DOUB Y N 73 A88 C35 H35 SING N N 74 A88 C36 C37 SING Y N 75 A88 C36 O39 SING N N 76 A88 C37 C38 DOUB Y N 77 A88 C37 O40 SING N N 78 A88 C38 H38 SING N N 79 A88 O39 HO3 SING N N 80 A88 O40 C41 SING N N 81 A88 C41 H411 SING N N 82 A88 C41 H412 SING N N 83 A88 C41 H413 SING N N 84 # # 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 A88 SMILES ACDLabs 10.04 "O=C1N(C(C(O)CN(N1Cc2ccc(O)c(OC)c2)Cc3ccccc3)Cc4ccccc4)Cc5ccc(O)c(OC)c5" A88 SMILES_CANONICAL CACTVS 3.341 "COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O" A88 SMILES CACTVS 3.341 "COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(Cc4ccccc4)N(Cc5ccc(O)c(OC)c5)C2=O)ccc1O" A88 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)CN2[C@@H]([C@@H](C[N@](N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5" A88 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)Cc4ccccc4)O)Cc5ccccc5" A88 InChI InChI 1.03 "InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1" A88 InChIKey InChI 1.03 PMBZSBGCSQGJAQ-GRKNLSHJSA-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 A88 "SYSTEMATIC NAME" ACDLabs 10.04 "(5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis(4-hydroxy-3-methoxybenzyl)-1,2,4-triazepan-3-one" A88 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,5R,6R)-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-1,5-bis(phenylmethyl)-1,2,4-triazepan-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A88 "Create component" 1999-07-07 RCSB A88 "Modify descriptor" 2011-06-04 RCSB A88 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id A88 _pdbx_chem_comp_synonyms.name A-98881 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##