data_ZY2 # _chem_comp.id ZY2 _chem_comp.name "N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-8-ETHYL-1-METHYL-3,4,7,8-TETRAHYDRO-1H,6H-[1,2,5]THIADIAZEPINO[5,4,3-DE]QUINOXALINE-10-CARBOXAMIDE 2,2-DIOXIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H41 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-02 _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 607.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZY2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2WF2 _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 ZY2 C1 C1 C 0 1 N N N 30.563 1.365 34.732 0.730 1.264 0.463 C1 ZY2 1 ZY2 N2 N2 N 0 1 N N N 29.362 1.303 34.091 -0.351 0.707 -0.119 N2 ZY2 2 ZY2 C3 C3 C 0 1 N N S 29.029 2.273 33.040 -1.613 1.448 -0.180 C3 ZY2 3 ZY2 C4 C4 C 0 1 N N R 28.171 3.465 33.518 -2.778 0.462 -0.286 C4 ZY2 4 ZY2 C5 C5 C 0 1 N N N 28.378 1.498 31.854 -1.608 2.365 -1.404 C5 ZY2 5 ZY2 C6 C6 C 0 1 N N N 28.983 4.432 34.366 -4.102 1.227 -0.224 C6 ZY2 6 ZY2 O7 O7 O 0 1 N N N 31.378 2.262 34.506 0.657 2.381 0.938 O7 ZY2 7 ZY2 C8 C8 C 0 1 Y N N 30.899 0.205 35.551 2.000 0.516 0.530 C8 ZY2 8 ZY2 C9 C9 C 0 1 Y N N 31.545 0.373 36.784 2.096 -0.768 -0.006 C9 ZY2 9 ZY2 C10 C10 C 0 1 Y N N 31.917 -0.749 37.569 3.283 -1.473 0.077 C10 ZY2 10 ZY2 C11 C11 C 0 1 Y N N 31.639 -2.105 37.102 4.426 -0.912 0.670 C11 ZY2 11 ZY2 C12 C12 C 0 1 Y N N 30.948 -2.277 35.844 4.326 0.384 1.182 C12 ZY2 12 ZY2 C13 C13 C 0 1 Y N N 30.594 -1.097 35.080 3.125 1.081 1.123 C13 ZY2 13 ZY2 C14 C14 C 0 1 Y N N 29.184 0.264 31.415 -0.538 3.414 -1.242 C14 ZY2 14 ZY2 C15 C15 C 0 1 Y N N 28.439 -0.940 31.148 0.742 3.173 -1.705 C15 ZY2 15 ZY2 C16 C16 C 0 1 Y N N 29.126 -2.136 30.752 1.723 4.135 -1.556 C16 ZY2 16 ZY2 C17 C17 C 0 1 Y N N 30.553 -2.117 30.631 1.425 5.338 -0.944 C17 ZY2 17 ZY2 C18 C18 C 0 1 Y N N 31.310 -0.923 30.895 0.144 5.579 -0.481 C18 ZY2 18 ZY2 C19 C19 C 0 1 Y N N 30.627 0.272 31.288 -0.838 4.619 -0.635 C19 ZY2 19 ZY2 N20 N20 N 0 1 N N N 28.107 5.562 34.789 -5.219 0.274 -0.205 N20 ZY2 20 ZY2 O21 O21 O 0 1 N N N 27.707 4.237 32.405 -2.694 -0.243 -1.526 O21 ZY2 21 ZY2 C37 C37 C 0 1 N N N 28.885 6.569 35.553 -6.508 0.974 -0.145 C37 ZY2 22 ZY2 C39 C39 C 0 1 Y N N 29.972 7.196 34.678 -7.628 -0.034 -0.128 C39 ZY2 23 ZY2 C42 C42 C 0 1 Y N N 29.647 7.678 33.363 -8.099 -0.522 1.076 C42 ZY2 24 ZY2 C43 C43 C 0 1 Y N N 30.685 8.248 32.536 -9.130 -1.450 1.092 C43 ZY2 25 ZY2 C44 C44 C 0 1 Y N N 32.019 8.321 33.046 -9.685 -1.887 -0.103 C44 ZY2 26 ZY2 C45 C45 C 0 1 Y N N 32.346 7.849 34.352 -9.210 -1.397 -1.304 C45 ZY2 27 ZY2 C46 C46 C 0 1 Y N N 31.313 7.285 35.163 -8.186 -0.467 -1.316 C46 ZY2 28 ZY2 O47 O47 O 0 1 N N N 30.495 8.747 31.240 -9.594 -1.931 2.274 O47 ZY2 29 ZY2 C48 C48 C 0 1 N N N 29.185 8.711 30.653 -10.657 -2.885 2.214 C48 ZY2 30 ZY2 N56 N56 N 0 1 N N N 32.081 -3.274 37.779 5.652 -1.597 0.695 N56 ZY2 31 ZY2 C57 C57 C 0 1 N N N 30.922 -4.810 36.107 6.699 0.534 1.316 C57 ZY2 32 ZY2 N1 N1 N 0 1 N N N 30.619 -3.562 35.350 5.407 1.083 1.726 N1 ZY2 33 ZY2 N59 N59 N 0 1 N N N 32.317 -0.443 38.902 3.300 -2.778 -0.412 N59 ZY2 34 ZY2 S60 S60 S 0 1 N N N 31.613 -1.322 40.222 4.541 -3.300 -1.380 S60 ZY2 35 ZY2 C61 C61 C 0 1 N N N 32.422 -2.891 40.298 5.722 -3.897 -0.132 C61 ZY2 36 ZY2 C62 C62 C 0 1 N N N 33.003 -3.264 38.937 5.507 -3.010 1.126 C62 ZY2 37 ZY2 C68 C68 C 0 1 N N N 29.919 -3.789 34.073 5.320 2.516 1.411 C68 ZY2 38 ZY2 C69 C69 C 0 1 N N N 28.405 -3.941 34.325 6.465 3.260 2.102 C69 ZY2 39 ZY2 C75 C75 C 0 1 N N N 33.599 0.312 39.040 2.211 -3.696 -0.069 C75 ZY2 40 ZY2 O79 O79 O 0 1 N N N 30.233 -1.532 39.882 5.024 -2.127 -2.019 O79 ZY2 41 ZY2 O80 O80 O 0 1 N N N 31.933 -0.551 41.397 3.995 -4.381 -2.123 O80 ZY2 42 ZY2 C2 C2 C 0 1 N N N 31.828 -4.650 37.322 6.666 -0.973 1.550 C2 ZY2 43 ZY2 H2 H2 H 0 1 N N N 28.703 0.592 34.338 -0.292 -0.184 -0.498 H2 ZY2 44 ZY2 H3 H3 H 0 1 N N N 29.961 2.755 32.710 -1.726 2.048 0.723 H3 ZY2 45 ZY2 H4 H4 H 0 1 N N N 27.341 3.028 34.092 -2.730 -0.248 0.540 H4 ZY2 46 ZY2 H51C H51C H 0 0 N N N 27.380 1.161 32.171 -1.407 1.776 -2.299 H51C ZY2 47 ZY2 H52C H52C H 0 0 N N N 28.340 2.185 30.996 -2.580 2.849 -1.499 H52C ZY2 48 ZY2 H61C H61C H 0 0 N N N 29.368 3.910 35.255 -4.128 1.835 0.681 H61C ZY2 49 ZY2 H62C H62C H 0 0 N N N 29.830 4.818 33.780 -4.189 1.873 -1.097 H62C ZY2 50 ZY2 H21 H21 H 0 1 N N N 27.604 5.144 32.669 -2.731 0.327 -2.306 H21 ZY2 51 ZY2 H20 H20 H 0 1 N N N 27.719 5.997 33.976 -5.180 -0.345 -1.002 H20 ZY2 52 ZY2 H9 H9 H 0 1 N N N 31.762 1.369 37.141 1.238 -1.215 -0.488 H9 ZY2 53 ZY2 H13 H13 H 0 1 N N N 30.088 -1.212 34.133 3.062 2.072 1.548 H13 ZY2 54 ZY2 H15 H15 H 0 1 N N N 27.363 -0.942 31.246 0.975 2.233 -2.183 H15 ZY2 55 ZY2 H19 H19 H 0 1 N N N 31.185 1.175 31.489 -1.839 4.809 -0.277 H19 ZY2 56 ZY2 H16 H16 H 0 1 N N N 28.573 -3.041 30.547 2.723 3.946 -1.917 H16 ZY2 57 ZY2 H17 H17 H 0 1 N N N 31.071 -3.017 30.336 2.192 6.089 -0.827 H17 ZY2 58 ZY2 H18 H18 H 0 1 N N N 32.386 -0.928 30.797 -0.089 6.519 -0.003 H18 ZY2 59 ZY2 H371 H371 H 0 0 N N N 28.204 7.360 35.900 -6.551 1.580 0.760 H371 ZY2 60 ZY2 H372 H372 H 0 0 N N N 29.365 6.070 36.408 -6.613 1.618 -1.019 H372 ZY2 61 ZY2 H42 H42 H 0 1 N N N 28.633 7.614 32.996 -7.665 -0.180 2.004 H42 ZY2 62 ZY2 H46 H46 H 0 1 N N N 31.549 6.922 36.153 -7.820 -0.081 -2.256 H46 ZY2 63 ZY2 H44 H44 H 0 1 N N N 32.797 8.743 32.428 -10.487 -2.610 -0.094 H44 ZY2 64 ZY2 H45 H45 H 0 1 N N N 33.358 7.917 34.722 -9.641 -1.737 -2.234 H45 ZY2 65 ZY2 H481 H481 H 0 0 N N N 28.426 8.702 31.449 -11.520 -2.437 1.721 H481 ZY2 66 ZY2 H482 H482 H 0 0 N N N 29.042 9.600 30.021 -10.330 -3.759 1.651 H482 ZY2 67 ZY2 H483 H483 H 0 0 N N N 29.083 7.804 30.039 -10.933 -3.186 3.225 H483 ZY2 68 ZY2 H621 H621 H 0 0 N N N 33.408 -4.282 39.031 6.257 -3.248 1.880 H621 ZY2 69 ZY2 H622 H622 H 0 0 N N N 33.733 -2.473 38.713 4.508 -3.175 1.529 H622 ZY2 70 ZY2 H221 H221 H 0 0 N N N 32.802 -5.089 37.061 6.428 -1.171 2.595 H221 ZY2 71 ZY2 H222 H222 H 0 0 N N N 31.298 -5.143 38.151 7.644 -1.396 1.318 H222 ZY2 72 ZY2 H571 H571 H 0 0 N N N 29.965 -5.219 36.463 6.867 0.739 0.258 H571 ZY2 73 ZY2 H572 H572 H 0 0 N N N 31.468 -5.461 35.408 7.495 0.982 1.909 H572 ZY2 74 ZY2 H681 H681 H 0 0 N N N 30.093 -2.933 33.405 5.394 2.656 0.333 H681 ZY2 75 ZY2 H682 H682 H 0 0 N N N 30.303 -4.708 33.607 4.367 2.908 1.765 H682 ZY2 76 ZY2 H751 H751 H 0 0 N N N 34.025 0.498 38.043 1.421 -3.619 -0.816 H751 ZY2 77 ZY2 H752 H752 H 0 0 N N N 33.407 1.272 39.541 2.591 -4.718 -0.046 H752 ZY2 78 ZY2 H753 H753 H 0 0 N N N 34.309 -0.278 39.638 1.811 -3.436 0.911 H753 ZY2 79 ZY2 H611 H611 H 0 0 N N N 33.237 -2.840 41.035 5.520 -4.941 0.106 H611 ZY2 80 ZY2 H612 H612 H 0 0 N N N 31.687 -3.655 40.591 6.742 -3.785 -0.499 H612 ZY2 81 ZY2 H691 H691 H 0 0 N N N 28.215 -3.977 35.408 6.392 3.120 3.180 H691 ZY2 82 ZY2 H692 H692 H 0 0 N N N 27.873 -3.083 33.888 7.419 2.868 1.749 H692 ZY2 83 ZY2 H693 H693 H 0 0 N N N 28.048 -4.871 33.859 6.401 4.323 1.868 H693 ZY2 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 ZY2 C1 N2 SING N N 1 ZY2 C1 O7 DOUB N N 2 ZY2 C1 C8 SING N N 3 ZY2 N2 C3 SING N N 4 ZY2 C3 C4 SING N N 5 ZY2 C3 C5 SING N N 6 ZY2 C4 C6 SING N N 7 ZY2 C4 O21 SING N N 8 ZY2 C5 C14 SING N N 9 ZY2 C6 N20 SING N N 10 ZY2 C8 C9 SING Y N 11 ZY2 C8 C13 DOUB Y N 12 ZY2 C9 C10 DOUB Y N 13 ZY2 C10 C11 SING Y N 14 ZY2 C10 N59 SING N N 15 ZY2 C11 C12 DOUB Y N 16 ZY2 C11 N56 SING N N 17 ZY2 C12 C13 SING Y N 18 ZY2 C12 N1 SING N N 19 ZY2 C14 C15 SING Y N 20 ZY2 C14 C19 DOUB Y N 21 ZY2 C15 C16 DOUB Y N 22 ZY2 C16 C17 SING Y N 23 ZY2 C17 C18 DOUB Y N 24 ZY2 C18 C19 SING Y N 25 ZY2 N20 C37 SING N N 26 ZY2 C37 C39 SING N N 27 ZY2 C39 C42 SING Y N 28 ZY2 C39 C46 DOUB Y N 29 ZY2 C42 C43 DOUB Y N 30 ZY2 C43 C44 SING Y N 31 ZY2 C43 O47 SING N N 32 ZY2 C44 C45 DOUB Y N 33 ZY2 C45 C46 SING Y N 34 ZY2 O47 C48 SING N N 35 ZY2 N56 C62 SING N N 36 ZY2 N56 C2 SING N N 37 ZY2 C57 N1 SING N N 38 ZY2 C57 C2 SING N N 39 ZY2 N1 C68 SING N N 40 ZY2 N59 S60 SING N N 41 ZY2 N59 C75 SING N N 42 ZY2 S60 C61 SING N N 43 ZY2 S60 O79 DOUB N N 44 ZY2 S60 O80 DOUB N N 45 ZY2 C61 C62 SING N N 46 ZY2 C68 C69 SING N N 47 ZY2 N2 H2 SING N N 48 ZY2 C3 H3 SING N N 49 ZY2 C4 H4 SING N N 50 ZY2 C5 H51C SING N N 51 ZY2 C5 H52C SING N N 52 ZY2 C6 H61C SING N N 53 ZY2 C6 H62C SING N N 54 ZY2 O21 H21 SING N N 55 ZY2 N20 H20 SING N N 56 ZY2 C9 H9 SING N N 57 ZY2 C13 H13 SING N N 58 ZY2 C15 H15 SING N N 59 ZY2 C19 H19 SING N N 60 ZY2 C16 H16 SING N N 61 ZY2 C17 H17 SING N N 62 ZY2 C18 H18 SING N N 63 ZY2 C37 H371 SING N N 64 ZY2 C37 H372 SING N N 65 ZY2 C42 H42 SING N N 66 ZY2 C46 H46 SING N N 67 ZY2 C44 H44 SING N N 68 ZY2 C45 H45 SING N N 69 ZY2 C48 H481 SING N N 70 ZY2 C48 H482 SING N N 71 ZY2 C48 H483 SING N N 72 ZY2 C57 H571 SING N N 73 ZY2 C57 H572 SING N N 74 ZY2 C2 H221 SING N N 75 ZY2 C2 H222 SING N N 76 ZY2 C62 H621 SING N N 77 ZY2 C62 H622 SING N N 78 ZY2 C68 H681 SING N N 79 ZY2 C68 H682 SING N N 80 ZY2 C75 H751 SING N N 81 ZY2 C75 H752 SING N N 82 ZY2 C75 H753 SING N N 83 ZY2 C61 H611 SING N N 84 ZY2 C61 H612 SING N N 85 ZY2 C69 H691 SING N N 86 ZY2 C69 H692 SING N N 87 ZY2 C69 H693 SING N N 88 # 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 ZY2 SMILES ACDLabs 10.04 "O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)c5cc4c3c(N(CCN3CCS(=O)(=O)N4C)CC)c5" ZY2 SMILES_CANONICAL CACTVS 3.352 "CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(OC)c5" ZY2 SMILES CACTVS 3.352 "CCN1CCN2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)[CH](O)CNCc5cccc(OC)c5" ZY2 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCN1CCN2CCS(=O)(=O)[N@](c3c2c1cc(c3)C(=O)N[C@@H](Cc4ccccc4)[C@@H](CNCc5cccc(c5)OC)O)C" ZY2 SMILES "OpenEye OEToolkits" 1.6.1 "CCN1CCN2CCS(=O)(=O)N(c3c2c1cc(c3)C(=O)NC(Cc4ccccc4)C(CNCc5cccc(c5)OC)O)C" ZY2 InChI InChI 1.03 "InChI=1S/C32H41N5O5S/c1-4-36-13-14-37-15-16-43(40,41)35(2)28-19-25(20-29(36)31(28)37)32(39)34-27(18-23-9-6-5-7-10-23)30(38)22-33-21-24-11-8-12-26(17-24)42-3/h5-12,17,19-20,27,30,33,38H,4,13-16,18,21-22H2,1-3H3,(H,34,39)/t27-,30+/m0/s1" ZY2 InChIKey InChI 1.03 UKAHVQYVCSVAKY-BHBYDHKZSA-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 ZY2 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZY2 "Create component" 2009-04-02 EBI ZY2 "Modify aromatic_flag" 2011-06-04 RCSB ZY2 "Modify descriptor" 2011-06-04 RCSB #