data_ZY4 # _chem_comp.id ZY4 _chem_comp.name "N-[(1S)-1-BENZYL-2,2-DIHYDROXY-3-(TETRAHYDRO-2H-PYRAN-4-YLAMINO)PROPYL]-6-ETHYL-1-METHYL-1,3,4,6-TETRAHYDRO[1,2]THIAZEPINO[5,4,3-CD]INDOLE-8-CARBOXAMIDE 2,2-DIOXIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H38 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 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 570.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZY4 _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 2WF4 _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 ZY4 C1 C1 C 0 1 N N N 30.564 1.488 34.270 0.128 0.614 0.157 C1 ZY4 1 ZY4 N2 N2 N 0 1 N N N 29.331 1.583 33.716 -0.959 -0.109 -0.176 N2 ZY4 2 ZY4 C3 C3 C 0 1 N N S 29.062 2.457 32.559 -2.299 0.457 -0.001 C3 ZY4 3 ZY4 C4 C4 C 0 1 N N N 28.193 3.647 33.036 -3.314 -0.675 0.162 C4 ZY4 4 ZY4 C5 C5 C 0 1 N N N 28.338 1.647 31.447 -2.662 1.296 -1.227 C5 ZY4 5 ZY4 C6 C6 C 0 1 N N N 29.024 4.610 33.873 -4.692 -0.085 0.469 C6 ZY4 6 ZY4 O7 O7 O 0 1 N N N 31.450 2.337 34.070 -0.003 1.737 0.604 O7 ZY4 7 ZY4 C8 C8 C 0 1 Y N N 30.772 0.318 35.112 1.477 0.041 -0.014 C8 ZY4 8 ZY4 C9 C9 C 0 1 Y N N 31.380 0.479 36.377 2.604 0.805 0.338 C9 ZY4 9 ZY4 C10 C10 C 0 1 Y N N 31.619 -0.639 37.243 3.854 0.262 0.215 C10 ZY4 10 ZY4 C11 C11 C 0 1 Y N N 31.226 -1.938 36.800 3.988 -1.081 -0.213 C11 ZY4 11 ZY4 C12 C12 C 0 1 Y N N 30.597 -2.100 35.495 2.877 -1.813 -0.649 C12 ZY4 12 ZY4 C13 C13 C 0 1 Y N N 30.385 -0.978 34.680 1.615 -1.252 -0.516 C13 ZY4 13 ZY4 C14 C14 C 0 1 Y N N 29.044 0.335 31.118 -1.736 2.482 -1.317 C14 ZY4 14 ZY4 C15 C15 C 0 1 Y N N 28.309 -0.879 31.100 -0.552 2.383 -2.023 C15 ZY4 15 ZY4 C16 C16 C 0 1 Y N N 28.950 -2.112 30.796 0.297 3.470 -2.105 C16 ZY4 16 ZY4 C17 C17 C 0 1 Y N N 30.337 -2.144 30.508 -0.038 4.657 -1.482 C17 ZY4 17 ZY4 C18 C18 C 0 1 Y N N 31.087 -0.943 30.521 -1.222 4.757 -0.776 C18 ZY4 18 ZY4 C19 C19 C 0 1 Y N N 30.449 0.290 30.823 -2.074 3.671 -0.697 C19 ZY4 19 ZY4 N20 N20 N 0 1 N N N 28.320 5.779 34.379 -5.667 -1.173 0.625 N20 ZY4 20 ZY4 O21 O21 O 0 1 N N N 27.753 4.399 31.935 -3.380 -1.433 -1.048 O21 ZY4 21 ZY4 C39 C39 C 0 1 N N N 29.107 6.768 35.128 -7.004 -0.642 0.922 C39 ZY4 22 ZY4 C42 C42 C 0 1 N N N 29.768 6.163 36.384 -7.821 -1.700 1.669 C42 ZY4 23 ZY4 C43 C43 C 0 1 N N N 30.549 7.226 37.189 -9.238 -1.168 1.905 C43 ZY4 24 ZY4 O1 O1 O 0 1 N N N 29.678 8.326 37.494 -9.834 -0.833 0.650 O1 ZY4 25 ZY4 C45 C45 C 0 1 N N N 29.073 8.983 36.368 -9.139 0.185 -0.073 C45 ZY4 26 ZY4 C46 C46 C 0 1 N N N 28.232 7.963 35.574 -7.719 -0.292 -0.387 C46 ZY4 27 ZY4 C7 C7 C 0 1 Y N N 31.299 -3.295 37.380 5.151 -1.920 -0.335 C7 ZY4 28 ZY4 C57 C57 C 0 1 Y N N 30.734 -4.141 36.426 4.735 -3.049 -0.947 C57 ZY4 29 ZY4 N1 N1 N 0 1 Y N N 30.324 -3.463 35.329 3.380 -2.992 -1.155 N1 ZY4 30 ZY4 N59 N59 N 0 1 N N N 32.234 -0.388 38.467 5.044 0.959 0.439 N59 ZY4 31 ZY4 S60 S60 S 0 1 N N N 31.767 -1.219 39.804 6.008 0.589 1.700 S60 ZY4 32 ZY4 C61 C61 C 0 1 N N N 32.510 -2.829 39.694 6.441 -1.164 1.654 C61 ZY4 33 ZY4 C68 C68 C 0 1 N N N 29.680 -4.071 34.138 2.586 -4.030 -1.817 C68 ZY4 34 ZY4 C69 C69 C 0 1 N N N 28.146 -3.923 34.098 2.427 -3.684 -3.299 C69 ZY4 35 ZY4 O79 O79 O 0 1 N N N 30.333 -1.354 39.762 5.185 0.850 2.829 O79 ZY4 36 ZY4 O80 O80 O 0 1 N N N 32.332 -0.551 40.932 7.168 1.376 1.468 O80 ZY4 37 ZY4 C20 C20 C 0 1 N N N 31.841 -3.804 38.722 6.548 -1.685 0.208 C20 ZY4 38 ZY4 O2 O2 O 0 1 N N N 27.070 3.155 33.722 -2.911 -1.527 1.236 O2 ZY4 39 ZY4 C2 C2 C 0 1 N N N 33.338 0.583 38.560 5.432 2.036 -0.475 C2 ZY4 40 ZY4 H2 H2 H 0 1 N N N 28.582 1.045 34.103 -0.855 -1.006 -0.533 H2 ZY4 41 ZY4 H3 H3 H 0 1 N N N 30.003 2.842 32.139 -2.313 1.088 0.888 H3 ZY4 42 ZY4 H51C H51C H 0 0 N N N 27.320 1.416 31.793 -2.562 0.688 -2.126 H51C ZY4 43 ZY4 H52C H52C H 0 0 N N N 28.335 2.262 30.535 -3.691 1.645 -1.137 H52C ZY4 44 ZY4 H61C H61C H 0 0 N N N 29.400 4.050 34.742 -4.642 0.493 1.392 H61C ZY4 45 ZY4 H62C H62C H 0 0 N N N 29.807 4.995 33.203 -5.000 0.565 -0.350 H62C ZY4 46 ZY4 HA HA H 0 1 N N N 27.283 3.044 34.641 -2.845 -1.079 2.090 HA ZY4 47 ZY4 HB HB H 0 1 N N N 27.654 5.308 32.191 -3.649 -0.918 -1.821 HB ZY4 48 ZY4 H20 H20 H 0 1 N N N 27.935 6.253 33.587 -5.686 -1.762 -0.194 H20 ZY4 49 ZY4 H9 H9 H 0 1 N N N 31.672 1.468 36.700 2.484 1.815 0.701 H9 ZY4 50 ZY4 H13 H13 H 0 1 N N N 29.922 -1.102 33.712 0.741 -1.815 -0.807 H13 ZY4 51 ZY4 H15 H15 H 0 1 N N N 27.252 -0.867 31.319 -0.291 1.455 -2.511 H15 ZY4 52 ZY4 H19 H19 H 0 1 N N N 31.026 1.203 30.831 -3.001 3.750 -0.149 H19 ZY4 53 ZY4 H16 H16 H 0 1 N N N 28.377 -3.027 30.785 1.222 3.392 -2.657 H16 ZY4 54 ZY4 H17 H17 H 0 1 N N N 30.821 -3.082 30.279 0.626 5.507 -1.545 H17 ZY4 55 ZY4 H18 H18 H 0 1 N N N 32.144 -0.964 30.301 -1.484 5.685 -0.288 H18 ZY4 56 ZY4 H39 H39 H 0 1 N N N 29.892 7.109 34.437 -6.913 0.252 1.539 H39 ZY4 57 ZY4 H421 H421 H 0 0 N N N 28.982 5.740 37.027 -7.869 -2.612 1.073 H421 ZY4 58 ZY4 H422 H422 H 0 0 N N N 30.478 5.388 36.059 -7.349 -1.915 2.628 H422 ZY4 59 ZY4 H461 H461 H 0 0 N N N 27.814 8.456 34.684 -7.173 0.500 -0.900 H461 ZY4 60 ZY4 H462 H462 H 0 0 N N N 27.423 7.590 36.219 -7.765 -1.175 -1.025 H462 ZY4 61 ZY4 H431 H431 H 0 0 N N N 30.919 6.780 38.124 -9.836 -1.934 2.398 H431 ZY4 62 ZY4 H432 H432 H 0 0 N N N 31.401 7.586 36.594 -9.192 -0.280 2.534 H432 ZY4 63 ZY4 H451 H451 H 0 0 N N N 28.424 9.798 36.723 -9.667 0.395 -1.003 H451 ZY4 64 ZY4 H452 H452 H 0 0 N N N 29.858 9.398 35.719 -9.092 1.092 0.531 H452 ZY4 65 ZY4 H57 H57 H 0 1 N N N 30.635 -5.210 36.548 5.372 -3.873 -1.230 H57 ZY4 66 ZY4 H201 H201 H 0 0 N N N 30.979 -4.228 39.259 7.105 -2.622 0.199 H201 ZY4 67 ZY4 H202 H202 H 0 0 N N N 32.656 -4.484 38.433 7.060 -0.948 -0.409 H202 ZY4 68 ZY4 H681 H681 H 0 0 N N N 30.090 -3.578 33.244 3.092 -4.991 -1.721 H681 ZY4 69 ZY4 H682 H682 H 0 0 N N N 29.893 -5.149 34.179 1.603 -4.089 -1.350 H682 ZY4 70 ZY4 H21C H21C H 0 0 N N N 33.700 0.825 37.550 5.023 2.981 -0.117 H21C ZY4 71 ZY4 H22C H22C H 0 0 N N N 32.979 1.500 39.050 6.520 2.104 -0.516 H22C ZY4 72 ZY4 H23C H23C H 0 0 N N N 34.159 0.149 39.149 5.044 1.826 -1.471 H23C ZY4 73 ZY4 H611 H611 H 0 0 N N N 33.549 -2.691 39.360 7.398 -1.307 2.155 H611 ZY4 74 ZY4 H612 H612 H 0 0 N N N 32.409 -3.279 40.693 5.676 -1.733 2.182 H612 ZY4 75 ZY4 H691 H691 H 0 0 N N N 27.754 -3.888 35.125 1.921 -2.723 -3.395 H691 ZY4 76 ZY4 H692 H692 H 0 0 N N N 27.881 -2.994 33.572 3.410 -3.625 -3.766 H692 ZY4 77 ZY4 H693 H693 H 0 0 N N N 27.709 -4.782 33.568 1.836 -4.456 -3.791 H693 ZY4 78 # 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 ZY4 C1 N2 SING N N 1 ZY4 C1 O7 DOUB N N 2 ZY4 C1 C8 SING N N 3 ZY4 N2 C3 SING N N 4 ZY4 C3 C4 SING N N 5 ZY4 C3 C5 SING N N 6 ZY4 C4 C6 SING N N 7 ZY4 C4 O21 SING N N 8 ZY4 C4 O2 SING N N 9 ZY4 C5 C14 SING N N 10 ZY4 C6 N20 SING N N 11 ZY4 C8 C9 SING Y N 12 ZY4 C8 C13 DOUB Y N 13 ZY4 C9 C10 DOUB Y N 14 ZY4 C10 C11 SING Y N 15 ZY4 C10 N59 SING N N 16 ZY4 C11 C12 DOUB Y N 17 ZY4 C11 C7 SING Y N 18 ZY4 C12 C13 SING Y N 19 ZY4 C12 N1 SING Y N 20 ZY4 C14 C15 SING Y N 21 ZY4 C14 C19 DOUB Y N 22 ZY4 C15 C16 DOUB Y N 23 ZY4 C16 C17 SING Y N 24 ZY4 C17 C18 DOUB Y N 25 ZY4 C18 C19 SING Y N 26 ZY4 N20 C39 SING N N 27 ZY4 C39 C42 SING N N 28 ZY4 C39 C46 SING N N 29 ZY4 C42 C43 SING N N 30 ZY4 C43 O1 SING N N 31 ZY4 O1 C45 SING N N 32 ZY4 C45 C46 SING N N 33 ZY4 C7 C57 DOUB Y N 34 ZY4 C7 C20 SING N N 35 ZY4 C57 N1 SING Y N 36 ZY4 N1 C68 SING N N 37 ZY4 N59 S60 SING N N 38 ZY4 N59 C2 SING N N 39 ZY4 S60 C61 SING N N 40 ZY4 S60 O79 DOUB N N 41 ZY4 S60 O80 DOUB N N 42 ZY4 C61 C20 SING N N 43 ZY4 C68 C69 SING N N 44 ZY4 N2 H2 SING N N 45 ZY4 C3 H3 SING N N 46 ZY4 C5 H51C SING N N 47 ZY4 C5 H52C SING N N 48 ZY4 C6 H61C SING N N 49 ZY4 C6 H62C SING N N 50 ZY4 O2 HA SING N N 51 ZY4 O21 HB SING N N 52 ZY4 N20 H20 SING N N 53 ZY4 C9 H9 SING N N 54 ZY4 C13 H13 SING N N 55 ZY4 C15 H15 SING N N 56 ZY4 C19 H19 SING N N 57 ZY4 C16 H16 SING N N 58 ZY4 C17 H17 SING N N 59 ZY4 C18 H18 SING N N 60 ZY4 C39 H39 SING N N 61 ZY4 C42 H421 SING N N 62 ZY4 C42 H422 SING N N 63 ZY4 C46 H461 SING N N 64 ZY4 C46 H462 SING N N 65 ZY4 C43 H431 SING N N 66 ZY4 C43 H432 SING N N 67 ZY4 C45 H451 SING N N 68 ZY4 C45 H452 SING N N 69 ZY4 C57 H57 SING N N 70 ZY4 C20 H201 SING N N 71 ZY4 C20 H202 SING N N 72 ZY4 C68 H681 SING N N 73 ZY4 C68 H682 SING N N 74 ZY4 C2 H21C SING N N 75 ZY4 C2 H22C SING N N 76 ZY4 C2 H23C SING N N 77 ZY4 C61 H611 SING N N 78 ZY4 C61 H612 SING N N 79 ZY4 C69 H691 SING N N 80 ZY4 C69 H692 SING N N 81 ZY4 C69 H693 SING N N 82 # 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 ZY4 SMILES ACDLabs 10.04 "O=C(NC(Cc1ccccc1)C(O)(O)CNC2CCOCC2)c5cc3n(cc4c3c(N(C)S(=O)(=O)CC4)c5)CC" ZY4 SMILES_CANONICAL CACTVS 3.352 "CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)C(O)(O)CNC5CCOCC5" ZY4 SMILES CACTVS 3.352 "CCn1cc2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[CH](Cc4ccccc4)C(O)(O)CNC5CCOCC5" ZY4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N[C@@H](Cc4ccccc4)C(CNC5CCOCC5)(O)O" ZY4 SMILES "OpenEye OEToolkits" 1.6.1 "CCn1cc2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)NC(Cc4ccccc4)C(CNC5CCOCC5)(O)O" ZY4 InChI InChI 1.03 "InChI=1S/C29H38N4O6S/c1-3-33-18-21-11-14-40(37,38)32(2)24-16-22(17-25(33)27(21)24)28(34)31-26(15-20-7-5-4-6-8-20)29(35,36)19-30-23-9-12-39-13-10-23/h4-8,16-18,23,26,30,35-36H,3,9-15,19H2,1-2H3,(H,31,34)/t26-/m0/s1" ZY4 InChIKey InChI 1.03 LMEDJLLRHRUTJN-SANMLTNESA-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 ZY4 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(1S)-1-benzyl-2,2-dihydroxy-3-(tetrahydro-2H-pyran-4-ylamino)propyl]-6-ethyl-1-methyl-1,3,4,6-tetrahydro[1,2]thiazepino[5,4,3-cd]indole-8-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 ZY4 "Create component" 2009-04-02 EBI ZY4 "Modify aromatic_flag" 2011-06-04 RCSB ZY4 "Modify descriptor" 2011-06-04 RCSB #