data_48W # _chem_comp.id 48W _chem_comp.name ;6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulf onamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 Cl N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GTC000398 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-13 _chem_comp.pdbx_modified_date 2020-06-17 _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 507.002 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48W _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 4Y71 _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 48W C1 C1 C 0 1 N N N 6.829 2.704 21.142 -1.683 -1.120 2.468 C1 48W 1 48W C2 C2 C 0 1 N N S 7.042 4.120 20.663 -2.116 -1.592 1.079 C2 48W 2 48W N3 N1 N 0 1 N N N 6.235 5.081 21.368 -1.070 -2.441 0.503 N3 48W 3 48W C4 C3 C 0 1 N N N 4.886 4.744 21.835 -1.264 -3.840 0.106 C4 48W 4 48W C5 C4 C 0 1 N N N 4.549 5.865 22.794 0.157 -4.434 -0.020 C5 48W 5 48W C6 C5 C 0 1 N N S 5.835 6.622 23.056 1.000 -3.172 -0.318 C6 48W 6 48W N7 N2 N 0 1 N N N 5.718 8.092 23.018 2.309 -3.265 0.333 N7 48W 7 48W S8 S1 S 0 1 N N N 6.086 9.051 24.275 3.648 -2.631 -0.405 S8 48W 8 48W O9 O1 O 0 1 N N N 5.399 8.552 25.448 4.737 -2.847 0.482 O9 48W 9 48W O10 O2 O 0 1 N N N 5.850 10.402 23.820 3.631 -3.106 -1.744 O10 48W 10 48W C11 C6 C 0 1 Y N N 7.825 8.873 24.593 3.418 -0.886 -0.494 C11 48W 11 48W C12 C7 C 0 1 Y N N 8.722 9.441 23.723 2.787 -0.333 -1.607 C12 48W 12 48W C13 C8 C 0 1 Y N N 10.067 9.288 23.972 2.593 1.010 -1.707 C13 48W 13 48W C14 C9 C 0 1 Y N N 10.497 8.581 25.074 3.035 1.855 -0.674 C14 48W 14 48W C15 C10 C 0 1 Y N N 11.883 8.431 25.324 2.852 3.247 -0.741 C15 48W 15 48W C16 C11 C 0 1 Y N N 12.310 7.724 26.423 3.293 4.034 0.279 C16 48W 16 48W CL1 CL1 CL 0 0 N N N 14.009 7.536 26.712 3.065 5.753 0.193 CL1 48W 17 48W C18 C12 C 0 1 Y N N 11.386 7.170 27.283 3.924 3.480 1.392 C18 48W 18 48W C19 C13 C 0 1 Y N N 10.037 7.317 27.039 4.119 2.137 1.491 C19 48W 19 48W C20 C14 C 0 1 Y N N 9.588 8.015 25.940 3.677 1.293 0.458 C20 48W 20 48W C21 C15 C 0 1 Y N N 8.236 8.161 25.697 3.855 -0.100 0.527 C21 48W 21 48W C22 C16 C 0 1 N N N 6.811 6.096 22.044 0.190 -2.036 0.265 C22 48W 22 48W O23 O3 O 0 1 N N N 7.949 6.509 21.876 0.615 -0.923 0.489 O23 48W 23 48W C24 C17 C 0 1 N N N 6.664 4.181 19.179 -2.339 -0.397 0.189 C24 48W 24 48W O25 O4 O 0 1 N N N 5.502 4.229 18.810 -1.469 -0.040 -0.576 O25 48W 25 48W N26 N3 N 0 1 N N N 7.644 4.198 18.262 -3.506 0.276 0.244 N26 48W 26 48W C27 C18 C 0 1 N N N 9.030 3.891 18.621 -3.737 1.360 -0.707 C27 48W 27 48W C28 C19 C 0 1 N N N 9.701 3.011 17.601 -4.916 1.005 -1.619 C28 48W 28 48W N29 N4 N 0 1 N N N 8.980 1.775 17.496 -6.169 1.313 -0.916 N29 48W 29 48W C30 C20 C 0 1 N N N 9.311 0.757 18.454 -6.976 2.460 -1.339 C30 48W 30 48W C31 C21 C 0 1 N N N 7.724 1.778 16.949 -6.579 0.557 0.106 C31 48W 31 48W O32 O5 O 0 1 N N N 6.969 0.830 17.107 -7.619 0.822 0.672 O32 48W 32 48W C33 C22 C 0 1 N N N 7.295 2.973 16.141 -5.757 -0.628 0.562 C33 48W 33 48W C34 C23 C 0 1 N N N 7.328 4.333 16.834 -4.493 -0.111 1.250 C34 48W 34 48W H1 H1 H 0 1 N N N 7.094 2.633 22.207 -1.427 -1.984 3.082 H1 48W 35 48W H2 H2 H 0 1 N N N 5.773 2.426 21.007 -0.814 -0.469 2.376 H2 48W 36 48W H3 H3 H 0 1 N N N 7.465 2.021 20.560 -2.500 -0.572 2.937 H3 48W 37 48W H4 H4 H 0 1 N N N 8.107 4.376 20.766 -3.042 -2.162 1.161 H4 48W 38 48W H5 H5 H 0 1 N N N 4.175 4.718 20.996 -1.829 -4.374 0.870 H5 48W 39 48W H6 H6 H 0 1 N N N 4.880 3.772 22.350 -1.781 -3.892 -0.852 H6 48W 40 48W H7 H7 H 0 1 N N N 3.801 6.535 22.345 0.469 -4.900 0.914 H7 48W 41 48W H8 H8 H 0 1 N N N 4.155 5.453 23.734 0.211 -5.144 -0.846 H8 48W 42 48W H9 H9 H 0 1 N N N 6.196 6.332 24.054 1.119 -3.038 -1.393 H9 48W 43 48W H10 H10 H 0 1 N N N 6.301 8.394 22.264 2.391 -3.698 1.198 H10 48W 44 48W H11 H11 H 0 1 N N N 8.380 9.996 22.862 2.447 -0.980 -2.402 H11 48W 45 48W H12 H12 H 0 1 N N N 10.790 9.725 23.299 2.102 1.425 -2.575 H12 48W 46 48W H13 H13 H 0 1 N N N 12.604 8.872 24.652 2.365 3.690 -1.597 H13 48W 47 48W H14 H14 H 0 1 N N N 11.720 6.619 28.150 4.264 4.127 2.188 H14 48W 48 48W H15 H15 H 0 1 N N N 9.322 6.878 27.719 4.610 1.721 2.358 H15 48W 49 48W H16 H16 H 0 1 N N N 7.510 7.722 26.365 4.339 -0.543 1.385 H16 48W 50 48W H17 H17 H 0 1 N N N 9.038 3.376 19.593 -3.962 2.278 -0.164 H17 48W 51 48W H18 H18 H 0 1 N N N 9.592 4.833 18.700 -2.843 1.508 -1.313 H18 48W 52 48W H19 H19 H 0 1 N N N 10.736 2.808 17.914 -4.858 1.592 -2.536 H19 48W 53 48W H20 H20 H 0 1 N N N 9.706 3.518 16.625 -4.883 -0.057 -1.862 H20 48W 54 48W H21 H21 H 0 1 N N N 10.348 0.895 18.793 -7.691 2.141 -2.098 H21 48W 55 48W H22 H22 H 0 1 N N N 8.631 0.829 19.316 -7.512 2.864 -0.481 H22 48W 56 48W H23 H23 H 0 1 N N N 9.207 -0.234 17.987 -6.324 3.229 -1.755 H23 48W 57 48W H24 H24 H 0 1 N N N 6.261 2.795 15.811 -6.336 -1.229 1.263 H24 48W 58 48W H25 H25 H 0 1 N N N 7.955 3.033 15.263 -5.482 -1.233 -0.302 H25 48W 59 48W H26 H26 H 0 1 N N N 8.094 4.960 16.355 -4.078 -0.895 1.883 H26 48W 60 48W H27 H27 H 0 1 N N N 6.344 4.812 16.729 -4.741 0.756 1.861 H27 48W 61 # # 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 48W C33 C34 SING N N 1 48W C33 C31 SING N N 2 48W C34 N26 SING N N 3 48W C31 O32 DOUB N N 4 48W C31 N29 SING N N 5 48W N29 C28 SING N N 6 48W N29 C30 SING N N 7 48W C28 C27 SING N N 8 48W N26 C27 SING N N 9 48W N26 C24 SING N N 10 48W O25 C24 DOUB N N 11 48W C24 C2 SING N N 12 48W C2 C1 SING N N 13 48W C2 N3 SING N N 14 48W N3 C4 SING N N 15 48W N3 C22 SING N N 16 48W C4 C5 SING N N 17 48W O23 C22 DOUB N N 18 48W C22 C6 SING N N 19 48W C5 C6 SING N N 20 48W N7 C6 SING N N 21 48W N7 S8 SING N N 22 48W C12 C13 DOUB Y N 23 48W C12 C11 SING Y N 24 48W O10 S8 DOUB N N 25 48W C13 C14 SING Y N 26 48W S8 C11 SING N N 27 48W S8 O9 DOUB N N 28 48W C11 C21 DOUB Y N 29 48W C14 C15 DOUB Y N 30 48W C14 C20 SING Y N 31 48W C15 C16 SING Y N 32 48W C21 C20 SING Y N 33 48W C20 C19 DOUB Y N 34 48W C16 CL1 SING N N 35 48W C16 C18 DOUB Y N 36 48W C19 C18 SING Y N 37 48W C1 H1 SING N N 38 48W C1 H2 SING N N 39 48W C1 H3 SING N N 40 48W C2 H4 SING N N 41 48W C4 H5 SING N N 42 48W C4 H6 SING N N 43 48W C5 H7 SING N N 44 48W C5 H8 SING N N 45 48W C6 H9 SING N N 46 48W N7 H10 SING N N 47 48W C12 H11 SING N N 48 48W C13 H12 SING N N 49 48W C15 H13 SING N N 50 48W C18 H14 SING N N 51 48W C19 H15 SING N N 52 48W C21 H16 SING N N 53 48W C27 H17 SING N N 54 48W C27 H18 SING N N 55 48W C28 H19 SING N N 56 48W C28 H20 SING N N 57 48W C30 H21 SING N N 58 48W C30 H22 SING N N 59 48W C30 H23 SING N N 60 48W C33 H24 SING N N 61 48W C33 H25 SING N N 62 48W C34 H26 SING N N 63 48W C34 H27 SING N N 64 # # 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 48W SMILES ACDLabs 12.01 "O=C4N(C)CCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)CC4" 48W InChI InChI 1.03 "InChI=1S/C23H27ClN4O5S/c1-15(22(30)27-9-8-21(29)26(2)11-12-27)28-10-7-20(23(28)31)25-34(32,33)19-6-4-16-13-18(24)5-3-17(16)14-19/h3-6,13-15,20,25H,7-12H2,1-2H3/t15-,20-/m0/s1" 48W InChIKey InChI 1.03 USQCUKQZXOWUDF-YWZLYKJASA-N 48W SMILES_CANONICAL CACTVS 3.385 "C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4" 48W SMILES CACTVS 3.385 "C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCN(C)C(=O)CC4" 48W SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](C(=O)N1CCC(=O)N(CC1)C)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl" 48W SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(=O)N1CCC(=O)N(CC1)C)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl" # # 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 48W "SYSTEMATIC NAME" ACDLabs 12.01 "6-chloro-N-{(3S)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}naphthalene-2-sulfonamide" 48W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-chloranyl-N-[(3S)-1-[(2S)-1-(4-methyl-5-oxidanylidene-1,4-diazepan-1-yl)-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyrrolidin-3-yl]naphthalene-2-sulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 48W "Create component" 2015-02-13 EBI 48W "Initial release" 2015-09-30 RCSB 48W "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 48W _pdbx_chem_comp_synonyms.name GTC000398 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##