data_XK2 # _chem_comp.id XK2 _chem_comp.name "[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEXAHYDRO-5,6-DIHYDROXY-1,3-BIS[2-NAPHTHYL-METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H38 N2 O3" _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 606.752 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XK2 _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 1HVR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 XK2 C1 C1 C 0 1 N N N -8.611 15.060 27.954 -0.501 -1.702 0.108 C1 XK2 1 XK2 O1 O1 O 0 1 N N N -7.939 14.039 27.941 -0.589 -2.561 0.963 O1 XK2 2 XK2 N2 N2 N 0 1 N N N -8.461 15.923 26.905 -1.557 -0.925 -0.072 N2 XK2 3 XK2 C2 C2 C 0 1 N N N -7.854 15.351 25.696 -2.789 -1.268 0.642 C2 XK2 4 XK2 C3 C3 C 0 1 N N R -8.627 17.388 27.011 -1.575 0.251 -0.934 C3 XK2 5 XK2 C4 C4 C 0 1 N N S -10.029 17.910 27.298 -0.299 1.084 -0.747 C4 XK2 6 XK2 O4 O4 O 0 1 N N N -9.929 19.274 26.998 -0.579 2.444 -1.087 O4 XK2 7 XK2 C5 C5 C 0 1 N N S -10.461 17.645 28.733 0.842 0.582 -1.616 C5 XK2 8 XK2 O5 O5 O 0 1 N N N -11.692 18.254 29.020 2.084 0.885 -0.977 O5 XK2 9 XK2 C6 C6 C 0 1 N N R -10.657 16.152 28.964 0.754 -0.918 -1.840 C6 XK2 10 XK2 N7 N7 N 0 1 N N N -9.461 15.294 29.004 0.659 -1.629 -0.565 N7 XK2 11 XK2 C7 C7 C 0 1 N N N -9.271 14.491 30.215 1.852 -2.276 -0.012 C7 XK2 12 XK2 C20 C20 C 0 1 Y N N -8.381 15.730 24.336 -2.803 -0.575 1.980 C20 XK2 13 XK2 C21 C21 C 0 1 Y N N -9.769 15.712 24.022 -3.365 0.695 2.090 C21 XK2 14 XK2 C22 C22 C 0 1 Y N N -10.195 15.919 22.694 -3.394 1.348 3.283 C22 XK2 15 XK2 C23 C23 C 0 1 Y N N -9.219 16.152 21.693 -2.850 0.734 4.425 C23 XK2 16 XK2 C24 C24 C 0 1 Y N N -9.608 16.304 20.349 -2.862 1.377 5.674 C24 XK2 17 XK2 C25 C25 C 0 1 Y N N -8.626 16.508 19.349 -2.325 0.752 6.758 C25 XK2 18 XK2 C26 C26 C 0 1 Y N N -7.263 16.562 19.662 -1.763 -0.518 6.648 C26 XK2 19 XK2 C27 C27 C 0 1 Y N N -6.860 16.403 21.006 -1.734 -1.170 5.454 C27 XK2 20 XK2 C28 C28 C 0 1 Y N N -7.828 16.192 22.022 -2.278 -0.557 4.313 C28 XK2 21 XK2 C29 C29 C 0 1 Y N N -7.408 15.983 23.346 -2.272 -1.202 3.065 C29 XK2 22 XK2 C31 C31 C 0 1 N N N -7.476 17.972 27.894 -1.665 -0.195 -2.395 C31 XK2 23 XK2 C32 C32 C 0 1 Y N N -6.124 17.890 27.193 -2.938 0.333 -3.004 C32 XK2 24 XK2 C33 C33 C 0 1 Y N N -5.226 16.826 27.494 -2.946 1.569 -3.623 C33 XK2 25 XK2 C34 C34 C 0 1 Y N N -4.029 16.667 26.750 -4.114 2.055 -4.182 C34 XK2 26 XK2 C35 C35 C 0 1 Y N N -3.730 17.585 25.723 -5.273 1.304 -4.122 C35 XK2 27 XK2 C36 C36 C 0 1 Y N N -4.607 18.660 25.432 -5.264 0.067 -3.504 C36 XK2 28 XK2 C37 C37 C 0 1 Y N N -5.803 18.811 26.163 -4.096 -0.419 -2.949 C37 XK2 29 XK2 C61 C61 C 0 1 N N N -11.712 15.451 28.079 2.004 -1.390 -2.584 C61 XK2 30 XK2 C62 C62 C 0 1 Y N N -12.310 14.248 28.779 2.023 -0.790 -3.967 C62 XK2 31 XK2 C63 C63 C 0 1 Y N N -13.167 14.422 29.898 2.729 0.373 -4.205 C63 XK2 32 XK2 C64 C64 C 0 1 Y N N -13.700 13.281 30.542 2.746 0.924 -5.473 C64 XK2 33 XK2 C65 C65 C 0 1 Y N N -13.374 11.982 30.058 2.057 0.310 -6.502 C65 XK2 34 XK2 C66 C66 C 0 1 Y N N -12.529 11.814 28.944 1.351 -0.853 -6.264 C66 XK2 35 XK2 C67 C67 C 0 1 Y N N -11.992 12.954 28.304 1.338 -1.406 -4.997 C67 XK2 36 XK2 C70 C70 C 0 1 Y N N -9.374 15.148 31.571 2.508 -1.353 0.982 C70 XK2 37 XK2 C71 C71 C 0 1 Y N N -10.228 14.492 32.477 3.552 -0.575 0.587 C71 XK2 38 XK2 C72 C72 C 0 1 Y N N -10.272 14.926 33.800 4.163 0.290 1.510 C72 XK2 39 XK2 C73 C73 C 0 1 Y N N -11.156 14.282 34.709 5.240 1.112 1.138 C73 XK2 40 XK2 C74 C74 C 0 1 Y N N -11.245 14.748 36.044 5.810 1.934 2.062 C74 XK2 41 XK2 C75 C75 C 0 1 Y N N -10.435 15.837 36.451 5.342 1.974 3.373 C75 XK2 42 XK2 C76 C76 C 0 1 Y N N -9.540 16.475 35.553 4.301 1.192 3.770 C76 XK2 43 XK2 C77 C77 C 0 1 Y N N -9.455 16.028 34.212 3.686 0.330 2.845 C77 XK2 44 XK2 C78 C78 C 0 1 Y N N -8.605 16.691 33.288 2.609 -0.491 3.217 C78 XK2 45 XK2 C79 C79 C 0 1 Y N N -8.574 16.252 31.962 2.040 -1.313 2.294 C79 XK2 46 XK2 H21A 1H2 H 0 0 N N N -6.758 15.558 25.719 -3.650 -0.945 0.057 H21A XK2 47 XK2 H22A 2H2 H 0 0 N N N -7.872 14.239 25.784 -2.835 -2.347 0.790 H22A XK2 48 XK2 H3 H3 H 0 1 N N N -8.518 17.803 25.982 -2.445 0.861 -0.691 H3 XK2 49 XK2 H4 H4 H 0 1 N N N -10.817 17.400 26.696 0.003 1.037 0.298 H4 XK2 50 XK2 HO4 HO4 H 0 1 N N N -10.803 19.599 27.177 0.236 2.942 -0.939 HO4 XK2 51 XK2 H5 H5 H 0 1 N N N -9.657 18.058 29.385 0.805 1.089 -2.581 H5 XK2 52 XK2 HO5 HO5 H 0 1 N N N -11.961 18.088 29.915 2.120 1.847 -0.879 HO5 XK2 53 XK2 H6 H6 H 0 1 N N N -11.043 16.236 30.006 -0.127 -1.140 -2.441 H6 XK2 54 XK2 H71A 1H7 H 0 0 N N N -9.977 13.629 30.183 1.566 -3.202 0.485 H71A XK2 55 XK2 H72 2H7 H 0 1 N N N -8.286 13.972 30.145 2.552 -2.498 -0.818 H72 XK2 56 XK2 H21 H21 H 0 1 N N N -10.518 15.536 24.812 -3.784 1.168 1.214 H21 XK2 57 XK2 H22 H22 H 0 1 N N N -11.269 15.899 22.443 -3.832 2.332 3.353 H22 XK2 58 XK2 H24 H24 H 0 1 N N N -10.677 16.263 20.080 -3.293 2.362 5.774 H24 XK2 59 XK2 H25 H25 H 0 1 N N N -8.931 16.628 18.296 -2.335 1.248 7.717 H25 XK2 60 XK2 H26 H26 H 0 1 N N N -6.519 16.726 18.863 -1.344 -0.991 7.524 H26 XK2 61 XK2 H27 H27 H 0 1 N N N -5.788 16.443 21.262 -1.295 -2.155 5.384 H27 XK2 62 XK2 H29 H29 H 0 1 N N N -6.335 16.016 23.603 -1.844 -2.189 2.966 H29 XK2 63 XK2 H311 1H31 H 0 0 N N N -7.702 19.014 28.217 -0.809 0.193 -2.947 H311 XK2 64 XK2 H312 2H31 H 0 0 N N N -7.444 17.481 28.894 -1.665 -1.284 -2.442 H312 XK2 65 XK2 H33 H33 H 0 1 N N N -5.459 16.120 28.308 -2.041 2.156 -3.669 H33 XK2 66 XK2 H34 H34 H 0 1 N N N -3.336 15.836 26.968 -4.121 3.021 -4.664 H34 XK2 67 XK2 H35 H35 H 0 1 N N N -2.800 17.461 25.141 -6.185 1.683 -4.558 H35 XK2 68 XK2 H36 H36 H 0 1 N N N -4.358 19.380 24.634 -6.170 -0.519 -3.458 H36 XK2 69 XK2 H37 H37 H 0 1 N N N -6.484 19.646 25.930 -4.089 -1.385 -2.466 H37 XK2 70 XK2 H611 1H61 H 0 0 N N N -12.501 16.162 27.743 2.893 -1.074 -2.039 H611 XK2 71 XK2 H612 2H61 H 0 0 N N N -11.292 15.177 27.082 1.992 -2.478 -2.661 H612 XK2 72 XK2 H63 H63 H 0 1 N N N -13.416 15.432 30.263 3.267 0.853 -3.401 H63 XK2 73 XK2 H64 H64 H 0 1 N N N -14.364 13.403 31.414 3.297 1.834 -5.659 H64 XK2 74 XK2 H65 H65 H 0 1 N N N -13.784 11.087 30.556 2.069 0.741 -7.493 H65 XK2 75 XK2 H66 H66 H 0 1 N N N -12.290 10.801 28.577 0.813 -1.333 -7.068 H66 XK2 76 XK2 H67 H67 H 0 1 N N N -11.324 12.833 27.433 0.787 -2.316 -4.811 H67 XK2 77 XK2 H71 H71 H 0 1 N N N -10.856 13.645 32.153 3.907 -0.619 -0.431 H71 XK2 78 XK2 H73 H73 H 0 1 N N N -11.769 13.426 34.380 5.613 1.093 0.125 H73 XK2 79 XK2 H74 H74 H 0 1 N N N -11.936 14.268 36.757 6.637 2.565 1.773 H74 XK2 80 XK2 H75 H75 H 0 1 N N N -10.502 16.196 37.491 5.812 2.635 4.086 H75 XK2 81 XK2 H76 H76 H 0 1 N N N -8.912 17.315 35.896 3.948 1.233 4.790 H76 XK2 82 XK2 H78 H78 H 0 1 N N N -7.973 17.540 33.597 2.236 -0.471 4.230 H78 XK2 83 XK2 H79 H79 H 0 1 N N N -7.927 16.769 31.234 1.212 -1.944 2.583 H79 XK2 84 # 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 XK2 C1 O1 DOUB N N 1 XK2 C1 N2 SING N N 2 XK2 C1 N7 SING N N 3 XK2 N2 C2 SING N N 4 XK2 N2 C3 SING N N 5 XK2 C2 C20 SING N N 6 XK2 C2 H21A SING N N 7 XK2 C2 H22A SING N N 8 XK2 C3 C4 SING N N 9 XK2 C3 C31 SING N N 10 XK2 C3 H3 SING N N 11 XK2 C4 O4 SING N N 12 XK2 C4 C5 SING N N 13 XK2 C4 H4 SING N N 14 XK2 O4 HO4 SING N N 15 XK2 C5 O5 SING N N 16 XK2 C5 C6 SING N N 17 XK2 C5 H5 SING N N 18 XK2 O5 HO5 SING N N 19 XK2 C6 N7 SING N N 20 XK2 C6 C61 SING N N 21 XK2 C6 H6 SING N N 22 XK2 N7 C7 SING N N 23 XK2 C7 C70 SING N N 24 XK2 C7 H71A SING N N 25 XK2 C7 H72 SING N N 26 XK2 C20 C21 DOUB Y N 27 XK2 C20 C29 SING Y N 28 XK2 C21 C22 SING Y N 29 XK2 C21 H21 SING N N 30 XK2 C22 C23 DOUB Y N 31 XK2 C22 H22 SING N N 32 XK2 C23 C24 SING Y N 33 XK2 C23 C28 SING Y N 34 XK2 C24 C25 DOUB Y N 35 XK2 C24 H24 SING N N 36 XK2 C25 C26 SING Y N 37 XK2 C25 H25 SING N N 38 XK2 C26 C27 DOUB Y N 39 XK2 C26 H26 SING N N 40 XK2 C27 C28 SING Y N 41 XK2 C27 H27 SING N N 42 XK2 C28 C29 DOUB Y N 43 XK2 C29 H29 SING N N 44 XK2 C31 C32 SING N N 45 XK2 C31 H311 SING N N 46 XK2 C31 H312 SING N N 47 XK2 C32 C33 DOUB Y N 48 XK2 C32 C37 SING Y N 49 XK2 C33 C34 SING Y N 50 XK2 C33 H33 SING N N 51 XK2 C34 C35 DOUB Y N 52 XK2 C34 H34 SING N N 53 XK2 C35 C36 SING Y N 54 XK2 C35 H35 SING N N 55 XK2 C36 C37 DOUB Y N 56 XK2 C36 H36 SING N N 57 XK2 C37 H37 SING N N 58 XK2 C61 C62 SING N N 59 XK2 C61 H611 SING N N 60 XK2 C61 H612 SING N N 61 XK2 C62 C63 DOUB Y N 62 XK2 C62 C67 SING Y N 63 XK2 C63 C64 SING Y N 64 XK2 C63 H63 SING N N 65 XK2 C64 C65 DOUB Y N 66 XK2 C64 H64 SING N N 67 XK2 C65 C66 SING Y N 68 XK2 C65 H65 SING N N 69 XK2 C66 C67 DOUB Y N 70 XK2 C66 H66 SING N N 71 XK2 C67 H67 SING N N 72 XK2 C70 C71 DOUB Y N 73 XK2 C70 C79 SING Y N 74 XK2 C71 C72 SING Y N 75 XK2 C71 H71 SING N N 76 XK2 C72 C73 DOUB Y N 77 XK2 C72 C77 SING Y N 78 XK2 C73 C74 SING Y N 79 XK2 C73 H73 SING N N 80 XK2 C74 C75 DOUB Y N 81 XK2 C74 H74 SING N N 82 XK2 C75 C76 SING Y N 83 XK2 C75 H75 SING N N 84 XK2 C76 C77 DOUB Y N 85 XK2 C76 H76 SING N N 86 XK2 C77 C78 SING Y N 87 XK2 C78 C79 DOUB Y N 88 XK2 C78 H78 SING N N 89 XK2 C79 H79 SING N N 90 # 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 XK2 SMILES ACDLabs 10.04 "O=C1N(C(C(O)C(O)C(N1Cc3cc2ccccc2cc3)Cc4ccccc4)Cc5ccccc5)Cc7cc6ccccc6cc7" XK2 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[C@@H]1Cc7ccccc7" XK2 SMILES CACTVS 3.341 "O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3ccc4ccccc4c3)C(=O)N(Cc5ccc6ccccc6c5)[CH]1Cc7ccccc7" XK2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O" XK2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4ccccc4c3)Cc5ccc6ccccc6c5)Cc7ccccc7)O)O" XK2 InChI InChI 1.03 "InChI=1S/C41H38N2O3/c44-39-37(25-29-11-3-1-4-12-29)42(27-31-19-21-33-15-7-9-17-35(33)23-31)41(46)43(38(40(39)45)26-30-13-5-2-6-14-30)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1" XK2 InChIKey InChI 1.03 VUYPJDFAKYXJEV-WESAGZJESA-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 XK2 "SYSTEMATIC NAME" ACDLabs 10.04 "(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one" XK2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis(naphthalen-2-ylmethyl)-4,7-bis(phenylmethyl)-1,3-diazepan-2-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 XK2 "Create component" 1999-07-08 PDBJ XK2 "Modify descriptor" 2011-06-04 RCSB #