data_8VX # _chem_comp.id 8VX _chem_comp.name "(R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 Cl N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 536.043 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8VX _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 5YJK _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 8VX C1 C1 C 0 1 N N N 18.947 38.308 22.926 -1.124 0.552 1.450 C1 8VX 1 8VX O2 O1 O 0 1 N N N 17.842 38.418 23.439 -0.497 0.207 2.429 O2 8VX 2 8VX CL2 CL1 CL 0 0 N N N 16.474 34.242 17.474 -3.530 -5.574 0.479 CL2 8VX 3 8VX C9 C2 C 0 1 Y N N 17.159 35.783 17.786 -4.065 -3.980 0.045 C9 8VX 4 8VX C10 C3 C 0 1 Y N N 17.173 36.287 19.083 -3.179 -2.919 0.086 C10 8VX 5 8VX C8 C4 C 0 1 Y N N 17.692 36.544 16.743 -5.377 -3.773 -0.346 C8 8VX 6 8VX C7 C5 C 0 1 Y N N 18.268 37.784 16.986 -5.804 -2.506 -0.691 C7 8VX 7 8VX C6 C6 C 0 1 Y N N 18.305 38.313 18.288 -4.918 -1.440 -0.646 C6 8VX 8 8VX O23 O2 O 0 1 N N N 18.848 39.518 18.580 -5.336 -0.192 -0.985 O23 8VX 9 8VX C24 C7 C 0 1 N N N 19.429 40.309 17.558 -6.684 -0.062 -1.443 C24 8VX 10 8VX C5 C8 C 0 1 Y N N 17.733 37.550 19.327 -3.602 -1.650 -0.259 C5 8VX 11 8VX C4 C9 C 0 1 N N N 17.706 37.997 20.761 -2.636 -0.494 -0.215 C4 8VX 12 8VX C3 C10 C 0 1 N N R 19.040 37.825 21.480 -2.513 0.013 1.224 C3 8VX 13 8VX C11 C11 C 0 1 N N N 19.657 36.423 21.323 -3.533 1.131 1.461 C11 8VX 14 8VX N12 N1 N 0 1 N N N 21.066 36.271 21.628 -3.642 1.949 0.248 N12 8VX 15 8VX C13 C12 C 0 1 N N N 21.896 37.092 22.380 -2.519 2.595 -0.255 C13 8VX 16 8VX N14 N2 N 0 1 N N N 23.144 36.901 22.598 -2.509 3.881 -0.389 N14 8VX 17 8VX N62 N3 N 0 1 N N N 23.725 35.792 22.060 -3.656 4.625 -0.085 N62 8VX 18 8VX C63 C13 C 0 1 N N N 24.676 36.127 20.994 -4.367 5.343 -1.146 C63 8VX 19 8VX C68 C14 C 0 1 N N N 24.089 34.807 23.067 -4.145 4.686 1.295 C68 8VX 20 8VX C15 C15 C 0 1 N N N 21.392 38.391 23.010 -1.309 1.778 -0.643 C15 8VX 21 8VX N16 N4 N 0 1 N N N 20.059 38.506 23.613 -0.575 1.418 0.578 N16 8VX 22 8VX C17 C16 C 0 1 N N N 20.032 38.980 25.005 0.746 1.993 0.842 C17 8VX 23 8VX C19 C17 C 0 1 N N N 19.446 40.373 25.164 1.803 1.151 0.175 C19 8VX 24 8VX O30 O3 O 0 1 N N N 19.840 41.204 24.362 1.480 0.223 -0.535 O30 8VX 25 8VX N20 N5 N 0 1 N N N 18.556 40.576 26.143 3.108 1.430 0.368 N20 8VX 26 8VX C21 C18 C 0 1 Y N N 17.889 41.779 26.477 4.085 0.739 -0.356 C21 8VX 27 8VX C25 C19 C 0 1 Y N N 18.121 43.029 25.844 5.308 0.444 0.232 C25 8VX 28 8VX C29 C20 C 0 1 Y N N 16.938 41.743 27.502 3.832 0.342 -1.662 C29 8VX 29 8VX C28 C21 C 0 1 Y N N 16.238 42.907 27.868 4.800 -0.340 -2.375 C28 8VX 30 8VX C27 C22 C 0 1 Y N N 16.465 44.133 27.222 6.018 -0.627 -1.788 C27 8VX 31 8VX C26 C23 C 0 1 Y N N 17.425 44.198 26.209 6.271 -0.238 -0.486 C26 8VX 32 8VX S31 S1 S 0 1 N N N 17.807 45.711 25.305 7.824 -0.612 0.259 S31 8VX 33 8VX O32 O4 O 0 1 N N N 18.327 45.282 24.013 8.722 -0.714 -0.837 O32 8VX 34 8VX O33 O5 O 0 1 N N N 16.626 46.554 25.155 7.988 0.393 1.250 O33 8VX 35 8VX C72 C24 C 0 1 N N N 19.121 46.664 26.139 7.575 -2.234 1.032 C72 8VX 36 8VX H1 H1 H 0 1 N N N 16.756 35.710 19.895 -2.155 -3.082 0.388 H1 8VX 37 8VX H2 H2 H 0 1 N N N 17.656 36.163 15.733 -6.066 -4.604 -0.381 H2 8VX 38 8VX H3 H3 H 0 1 N N N 18.691 38.347 16.167 -6.827 -2.346 -0.997 H3 8VX 39 8VX H4 H4 H 0 1 N N N 19.812 41.245 17.991 -6.888 0.982 -1.680 H4 8VX 40 8VX H5 H5 H 0 1 N N N 20.257 39.755 17.091 -6.824 -0.671 -2.336 H5 8VX 41 8VX H6 H6 H 0 1 N N N 18.669 40.542 16.798 -7.367 -0.398 -0.663 H6 8VX 42 8VX H7 H7 H 0 1 N N N 17.431 39.062 20.788 -1.659 -0.824 -0.568 H7 8VX 43 8VX H8 H8 H 0 1 N N N 16.945 37.408 21.294 -3.001 0.310 -0.853 H8 8VX 44 8VX H9 H9 H 0 1 N N N 19.739 38.513 20.981 -2.702 -0.807 1.916 H9 8VX 45 8VX H10 H10 H 0 1 N N N 19.102 35.743 21.986 -4.504 0.694 1.695 H10 8VX 46 8VX H11 H11 H 0 1 N N N 19.512 36.115 20.277 -3.203 1.755 2.292 H11 8VX 47 8VX H13 H13 H 0 1 N N N 25.118 35.203 20.592 -5.126 4.692 -1.579 H13 8VX 48 8VX H14 H14 H 0 1 N N N 24.151 36.662 20.189 -4.844 6.229 -0.728 H14 8VX 49 8VX H15 H15 H 0 1 N N N 25.473 36.767 21.401 -3.660 5.641 -1.920 H15 8VX 50 8VX H16 H16 H 0 1 N N N 23.259 34.686 23.779 -3.441 4.177 1.953 H16 8VX 51 8VX H17 H17 H 0 1 N N N 24.296 33.843 22.579 -4.241 5.727 1.601 H17 8VX 52 8VX H18 H18 H 0 1 N N N 24.987 35.147 23.604 -5.118 4.198 1.357 H18 8VX 53 8VX H19 H19 H 0 1 N N N 22.110 38.645 23.804 -1.630 0.874 -1.160 H19 8VX 54 8VX H20 H20 H 0 1 N N N 21.436 39.153 22.218 -0.665 2.366 -1.297 H20 8VX 55 8VX H21 H21 H 0 1 N N N 19.427 38.279 25.599 0.786 3.008 0.446 H21 8VX 56 8VX H22 H22 H 0 1 N N N 21.063 38.991 25.388 0.924 2.016 1.918 H22 8VX 57 8VX H23 H23 H 0 1 N N N 18.335 39.781 26.707 3.369 2.109 1.010 H23 8VX 58 8VX H24 H24 H 0 1 N N N 18.857 43.085 25.055 5.506 0.748 1.249 H24 8VX 59 8VX H25 H25 H 0 1 N N N 16.740 40.814 28.016 2.880 0.566 -2.121 H25 8VX 60 8VX H26 H26 H 0 1 N N N 15.510 42.857 28.664 4.604 -0.649 -3.391 H26 8VX 61 8VX H27 H27 H 0 1 N N N 15.906 45.013 27.504 6.773 -1.161 -2.348 H27 8VX 62 8VX H28 H28 H 0 1 N N N 18.761 47.004 27.121 7.304 -2.963 0.268 H28 8VX 63 8VX H29 H29 H 0 1 N N N 20.007 46.026 26.275 8.497 -2.548 1.523 H29 8VX 64 8VX H30 H30 H 0 1 N N N 19.388 47.536 25.524 6.776 -2.167 1.770 H30 8VX 65 8VX H12 H12 H 0 1 N N N 21.503 35.459 21.242 -4.496 2.038 -0.203 H12 8VX 66 # # 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 8VX C8 C7 DOUB Y N 1 8VX C8 C9 SING Y N 2 8VX C7 C6 SING Y N 3 8VX CL2 C9 SING N N 4 8VX C24 O23 SING N N 5 8VX C9 C10 DOUB Y N 6 8VX C6 O23 SING N N 7 8VX C6 C5 DOUB Y N 8 8VX C10 C5 SING Y N 9 8VX C5 C4 SING N N 10 8VX C4 C3 SING N N 11 8VX C63 N62 SING N N 12 8VX C11 C3 SING N N 13 8VX C11 N12 SING N N 14 8VX C3 C1 SING N N 15 8VX N12 C13 SING N N 16 8VX N62 N14 SING N N 17 8VX N62 C68 SING N N 18 8VX C13 N14 DOUB N Z 19 8VX C13 C15 SING N N 20 8VX C1 O2 DOUB N N 21 8VX C1 N16 SING N N 22 8VX C15 N16 SING N N 23 8VX N16 C17 SING N N 24 8VX O32 S31 DOUB N N 25 8VX O30 C19 DOUB N N 26 8VX C17 C19 SING N N 27 8VX O33 S31 DOUB N N 28 8VX C19 N20 SING N N 29 8VX S31 C72 SING N N 30 8VX S31 C26 SING N N 31 8VX C25 C26 DOUB Y N 32 8VX C25 C21 SING Y N 33 8VX N20 C21 SING N N 34 8VX C26 C27 SING Y N 35 8VX C21 C29 DOUB Y N 36 8VX C27 C28 DOUB Y N 37 8VX C29 C28 SING Y N 38 8VX C10 H1 SING N N 39 8VX C8 H2 SING N N 40 8VX C7 H3 SING N N 41 8VX C24 H4 SING N N 42 8VX C24 H5 SING N N 43 8VX C24 H6 SING N N 44 8VX C4 H7 SING N N 45 8VX C4 H8 SING N N 46 8VX C3 H9 SING N N 47 8VX C11 H10 SING N N 48 8VX C11 H11 SING N N 49 8VX C63 H13 SING N N 50 8VX C63 H14 SING N N 51 8VX C63 H15 SING N N 52 8VX C68 H16 SING N N 53 8VX C68 H17 SING N N 54 8VX C68 H18 SING N N 55 8VX C15 H19 SING N N 56 8VX C15 H20 SING N N 57 8VX C17 H21 SING N N 58 8VX C17 H22 SING N N 59 8VX N20 H23 SING N N 60 8VX C25 H24 SING N N 61 8VX C29 H25 SING N N 62 8VX C28 H26 SING N N 63 8VX C27 H27 SING N N 64 8VX C72 H28 SING N N 65 8VX C72 H29 SING N N 66 8VX C72 H30 SING N N 67 8VX N12 H12 SING N N 68 # # 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 8VX InChI InChI 1.03 "InChI=1S/C24H30ClN5O5S/c1-29(2)28-22-14-30(15-23(31)27-19-6-5-7-20(12-19)36(4,33)34)24(32)17(13-26-22)10-16-11-18(25)8-9-21(16)35-3/h5-9,11-12,17H,10,13-15H2,1-4H3,(H,26,28)(H,27,31)/t17-/m1/s1" 8VX InChIKey InChI 1.03 NWZUZBYLXNQLIF-QGZVFWFLSA-N 8VX SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cl)cc1C[C@@H]2CN\C(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=N/N(C)C" 8VX SMILES CACTVS 3.385 "COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=NN(C)C" 8VX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C" 8VX SMILES "OpenEye OEToolkits" 2.0.6 "CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id 8VX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-(3-methylsulfonylphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8VX "Create component" 2017-10-11 PDBJ 8VX "Modify name" 2017-11-20 PDBJ 8VX "Initial release" 2017-12-06 RCSB 8VX "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8VX _pdbx_chem_comp_synonyms.name "2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##