data_3LE # _chem_comp.id 3LE _chem_comp.name "(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 N10 O13 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-09-12 _chem_comp.pdbx_modified_date 2015-04-17 _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 776.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LE _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 4WEL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 3LE C1 C1 C 0 1 N N S 4.756 2.809 -17.733 -1.431 0.619 -1.906 C1 3LE 1 3LE C2 C2 C 0 1 N N S 5.966 3.693 -17.357 -2.449 -0.393 -1.377 C2 3LE 2 3LE C3 C3 C 0 1 N N N 5.682 5.130 -17.031 -1.729 -1.488 -0.633 C3 3LE 3 3LE O4 O1 O 0 1 N N N 8.663 -1.951 -14.915 -7.857 -3.546 -0.758 O4 3LE 4 3LE O5 O2 O 0 1 N N N 2.554 3.179 -16.051 1.076 1.464 -2.428 O5 3LE 5 3LE N6 N1 N 0 1 N N N -0.670 3.269 -17.007 3.915 0.345 -2.633 N6 3LE 6 3LE C7 C4 C 0 1 N N N 5.464 -1.489 -15.705 -9.468 -0.713 0.210 C7 3LE 7 3LE C8 C5 C 0 1 N N N 5.790 -0.340 -13.503 -8.450 -1.902 2.158 C8 3LE 8 3LE C9 C6 C 0 1 N N N 7.522 -1.994 -14.404 -8.683 -3.053 -0.026 C9 3LE 9 3LE C10 C7 C 0 1 Y N N 9.501 2.902 -14.594 -5.272 1.869 1.051 C10 3LE 10 3LE C11 C8 C 0 1 Y N N 9.814 4.151 -15.032 -6.165 2.630 1.714 C11 3LE 11 3LE C12 C9 C 0 1 Y N N 10.937 3.443 -13.005 -3.901 3.614 1.363 C12 3LE 12 3LE C13 C10 C 0 1 N N N 2.611 3.787 -17.115 0.736 0.450 -3.006 C13 3LE 13 3LE C14 C11 C 0 1 N N N -1.797 2.895 -16.342 4.663 -0.695 -2.211 C14 3LE 14 3LE C15 C12 C 0 1 N N N -1.198 1.326 -17.828 4.681 0.871 -0.645 C15 3LE 15 3LE C16 C13 C 0 1 N N N -1.285 0.056 -18.552 4.966 1.575 0.604 C16 3LE 16 3LE C19 C14 C 0 1 N N N -1.623 -2.236 -20.160 5.592 2.844 3.047 C19 3LE 17 3LE C20 C15 C 0 1 N N N -1.596 -0.997 -20.678 6.024 1.611 2.675 C20 3LE 18 3LE C21 C16 C 0 1 N N N -3.320 0.893 -16.436 6.000 -1.245 -0.165 C21 3LE 19 3LE C22 C17 C 0 1 N N N -4.505 1.063 -17.367 5.128 -2.136 0.723 C22 3LE 20 3LE C24 C18 C 0 1 N N N -7.677 1.881 -17.753 6.234 -5.038 3.549 C24 3LE 21 3LE O12 O3 O 0 1 N N N -6.723 4.302 -17.807 4.258 -4.976 1.805 O12 3LE 22 3LE S2 S1 S 0 1 N N N -6.372 2.965 -18.196 4.989 -4.085 2.636 S2 3LE 23 3LE O11 O4 O 0 1 N N N -6.035 2.747 -19.580 4.287 -3.260 3.555 O11 3LE 24 3LE C23 C19 C 0 1 N N N -4.993 2.449 -17.196 6.023 -3.030 1.584 C23 3LE 25 3LE N7 N2 N 0 1 N N N -2.143 1.664 -16.868 5.143 -0.390 -0.989 N7 3LE 26 3LE O8 O5 O 0 1 N N N -2.396 3.526 -15.504 4.868 -1.727 -2.825 O8 3LE 27 3LE N9 N3 N 0 1 N N N -1.479 0.116 -19.894 5.723 1.025 1.523 N9 3LE 28 3LE O10 O6 O 0 1 N N N -1.772 -3.334 -20.906 5.964 3.358 4.251 O10 3LE 29 3LE C18 C20 C 0 1 N N N -1.453 -2.381 -18.673 4.756 3.596 2.188 C18 3LE 30 3LE O9 O7 O 0 1 N N N -1.463 -3.514 -18.154 4.354 4.701 2.494 O9 3LE 31 3LE C17 C21 C 0 1 N N N -1.274 -1.157 -17.922 4.397 2.956 0.859 C17 3LE 32 3LE N8 N4 N 0 1 N N N -0.256 2.296 -17.956 3.946 1.324 -1.630 N8 3LE 33 3LE S1 S2 S 0 1 N N N 0.192 4.754 -16.841 3.112 0.449 -4.077 S1 3LE 34 3LE O6 O8 O 0 1 N N N -0.598 5.687 -17.576 2.943 1.835 -4.342 O6 3LE 35 3LE O7 O9 O 0 1 N N N 0.358 4.924 -15.435 3.773 -0.438 -4.969 O7 3LE 36 3LE N5 N5 N 0 1 N N N 1.614 4.613 -17.573 1.595 -0.170 -3.840 N5 3LE 37 3LE N4 N6 N 0 1 N N N 3.624 3.689 -17.984 -0.498 -0.055 -2.813 N4 3LE 38 3LE C C22 C 0 1 N N N 4.977 1.913 -18.938 -2.163 1.731 -2.661 C 3LE 39 3LE O O10 O 0 1 N N N 5.550 5.576 -15.929 -1.970 -1.685 0.533 O 3LE 40 3LE N N7 N 0 1 N N N 6.783 3.144 -16.279 -3.382 0.281 -0.471 N 3LE 41 3LE C4 C23 C 0 1 N N N 7.894 2.420 -16.464 -4.617 -0.223 -0.278 C4 3LE 42 3LE O1 O11 O 0 1 N N N 8.314 2.077 -17.575 -4.924 -1.288 -0.778 O1 3LE 43 3LE C5 C24 C 0 1 N N N 8.524 1.967 -15.175 -5.601 0.520 0.544 C5 3LE 44 3LE N1 N8 N 0 1 N N N 8.063 0.900 -14.639 -6.756 -0.016 0.821 N1 3LE 45 3LE O2 O12 O 0 1 N N N 7.104 0.236 -15.470 -7.114 -1.261 0.249 O2 3LE 46 3LE C6 C25 C 0 1 N N N 6.474 -0.896 -14.741 -8.407 -1.729 0.638 C6 3LE 47 3LE O3 O13 O 0 1 N N N 7.098 -2.888 -13.654 -9.846 -3.686 0.196 O3 3LE 48 3LE N2 N9 N 0 1 Y N N 10.142 2.493 -13.439 -4.071 2.424 0.880 N2 3LE 49 3LE N3 N10 N 0 1 N N N 11.727 3.335 -11.930 -2.730 4.349 1.284 N3 3LE 50 3LE S S3 S 0 1 Y N N 10.940 4.894 -13.976 -5.388 4.154 2.136 S 3LE 51 3LE H1 H1 H 0 1 N N N 4.526 2.169 -16.868 -0.879 1.050 -1.071 H1 3LE 52 3LE H2 H2 H 0 1 N N N 6.605 3.709 -18.252 -3.001 -0.824 -2.213 H2 3LE 53 3LE H3 H3 H 0 1 N N N 5.589 5.817 -17.859 -0.997 -2.096 -1.144 H3 3LE 54 3LE H4 H4 H 0 1 N N N 4.956 -2.339 -15.227 -9.437 -0.590 -0.872 H4 3LE 55 3LE H5 H5 H 0 1 N N N 4.722 -0.723 -15.975 -10.454 -1.070 0.507 H5 3LE 56 3LE H6 H6 H 0 1 N N N 5.982 -1.834 -16.612 -9.268 0.245 0.691 H6 3LE 57 3LE H7 H7 H 0 1 N N N 6.546 0.082 -12.824 -9.436 -2.259 2.455 H7 3LE 58 3LE H8 H8 H 0 1 N N N 5.082 0.448 -13.798 -7.694 -2.626 2.463 H8 3LE 59 3LE H9 H9 H 0 1 N N N 5.247 -1.148 -12.990 -8.250 -0.944 2.638 H9 3LE 60 3LE H10 H10 H 0 1 N N N 9.409 4.610 -15.922 -7.182 2.352 1.947 H10 3LE 61 3LE H11 H11 H 0 1 N N N -1.669 -0.877 -21.749 6.661 1.073 3.362 H11 3LE 62 3LE H12 H12 H 0 1 N N N -3.612 1.230 -15.430 6.640 -0.623 0.461 H12 3LE 63 3LE H13 H13 H 0 1 N N N -3.049 -0.173 -16.402 6.618 -1.870 -0.810 H13 3LE 64 3LE H14 H14 H 0 1 N N N -5.298 0.348 -17.104 4.509 -1.512 1.368 H14 3LE 65 3LE H15 H15 H 0 1 N N N -4.194 0.898 -18.409 4.488 -2.758 0.097 H15 3LE 66 3LE H16 H16 H 0 1 N N N -7.943 2.039 -16.697 6.846 -5.603 2.847 H16 3LE 67 3LE H17 H17 H 0 1 N N N -8.553 2.084 -18.386 6.867 -4.357 4.118 H17 3LE 68 3LE H18 H18 H 0 1 N N N -7.354 0.840 -17.898 5.736 -5.726 4.232 H18 3LE 69 3LE H19 H19 H 0 1 N N N -4.153 3.124 -17.420 6.641 -3.654 0.939 H19 3LE 70 3LE H20 H20 H 0 1 N N N -5.288 2.567 -16.143 6.662 -2.408 2.210 H20 3LE 71 3LE H21 H21 H 0 1 N N N -1.751 -4.102 -20.347 6.534 2.774 4.768 H21 3LE 72 3LE H22 H22 H 0 1 N N N -2.078 -1.129 -17.171 4.739 3.616 0.061 H22 3LE 73 3LE H23 H23 H 0 1 N N N -0.301 -1.239 -17.415 3.311 2.892 0.795 H23 3LE 74 3LE H24 H24 H 0 1 N N N 1.781 5.151 -18.399 1.324 -0.979 -4.301 H24 3LE 75 3LE H25 H25 H 0 1 N N N 3.603 4.232 -18.824 -0.769 -0.864 -3.274 H25 3LE 76 3LE H26 H26 H 0 1 N N N 5.832 1.248 -18.749 -2.857 2.232 -1.987 H26 3LE 77 3LE H27 H27 H 0 1 N N N 4.075 1.309 -19.116 -1.438 2.452 -3.039 H27 3LE 78 3LE H28 H28 H 0 1 N N N 5.183 2.533 -19.823 -2.715 1.300 -3.497 H28 3LE 79 3LE H29 H29 H 0 1 N N N 6.493 3.321 -15.338 -3.111 1.090 -0.010 H29 3LE 80 3LE H30 H30 H 0 1 N N N 7.776 -3.541 -13.525 -9.977 -4.533 -0.253 H30 3LE 81 3LE H31 H31 H 0 1 N N N 12.258 4.175 -11.820 -1.953 3.977 0.839 H31 3LE 82 3LE H32 H32 H 0 1 N N N 11.164 3.188 -11.116 -2.686 5.236 1.674 H32 3LE 83 # 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 3LE O10 C19 SING N N 1 3LE C20 C19 DOUB N N 2 3LE C20 N9 SING N N 3 3LE C19 C18 SING N N 4 3LE N9 C16 DOUB N N 5 3LE O11 S2 DOUB N N 6 3LE C C1 SING N N 7 3LE C18 O9 DOUB N N 8 3LE C18 C17 SING N N 9 3LE C16 C17 SING N N 10 3LE C16 C15 SING N N 11 3LE S2 O12 DOUB N N 12 3LE S2 C24 SING N N 13 3LE S2 C23 SING N N 14 3LE N4 C1 SING N N 15 3LE N4 C13 SING N N 16 3LE N8 C15 DOUB N N 17 3LE N8 N6 SING N N 18 3LE C15 N7 SING N N 19 3LE C1 C2 SING N N 20 3LE O6 S1 DOUB N N 21 3LE O1 C4 DOUB N N 22 3LE N5 C13 SING N N 23 3LE N5 S1 SING N N 24 3LE C22 C23 SING N N 25 3LE C22 C21 SING N N 26 3LE C2 C3 SING N N 27 3LE C2 N SING N N 28 3LE C13 O5 DOUB N N 29 3LE C3 O DOUB N N 30 3LE N6 S1 SING N N 31 3LE N6 C14 SING N N 32 3LE N7 C21 SING N N 33 3LE N7 C14 SING N N 34 3LE S1 O7 DOUB N N 35 3LE C4 N SING N N 36 3LE C4 C5 SING N N 37 3LE C14 O8 DOUB N N 38 3LE C7 C6 SING N N 39 3LE O2 C6 SING N N 40 3LE O2 N1 SING N N 41 3LE C5 N1 DOUB N Z 42 3LE C5 C10 SING N N 43 3LE C11 C10 DOUB Y N 44 3LE C11 S SING Y N 45 3LE O4 C9 DOUB N N 46 3LE C6 C9 SING N N 47 3LE C6 C8 SING N N 48 3LE C10 N2 SING Y N 49 3LE C9 O3 SING N N 50 3LE S C12 SING Y N 51 3LE N2 C12 DOUB Y N 52 3LE C12 N3 SING N N 53 3LE C1 H1 SING N N 54 3LE C2 H2 SING N N 55 3LE C3 H3 SING N N 56 3LE C7 H4 SING N N 57 3LE C7 H5 SING N N 58 3LE C7 H6 SING N N 59 3LE C8 H7 SING N N 60 3LE C8 H8 SING N N 61 3LE C8 H9 SING N N 62 3LE C11 H10 SING N N 63 3LE C20 H11 SING N N 64 3LE C21 H12 SING N N 65 3LE C21 H13 SING N N 66 3LE C22 H14 SING N N 67 3LE C22 H15 SING N N 68 3LE C24 H16 SING N N 69 3LE C24 H17 SING N N 70 3LE C24 H18 SING N N 71 3LE C23 H19 SING N N 72 3LE C23 H20 SING N N 73 3LE O10 H21 SING N N 74 3LE C17 H22 SING N N 75 3LE C17 H23 SING N N 76 3LE N5 H24 SING N N 77 3LE N4 H25 SING N N 78 3LE C H26 SING N N 79 3LE C H27 SING N N 80 3LE C H28 SING N N 81 3LE N H29 SING N N 82 3LE O3 H30 SING N N 83 3LE N3 H31 SING N N 84 3LE N3 H32 SING N N 85 # 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 3LE SMILES ACDLabs 12.01 "O=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)C(=O)C1)S(=O)(=O)NC(=O)NC(C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N" 3LE InChI InChI 1.03 ;InChI=1S/C25H32N10O13S3/c1-12(14(10-36)29-20(39)18(15-11-49-22(26)30-15)32-48-25(2,3)21(40)41)28-23(42)33-51(46,47)35-24(43)34(6-5-7-50(4,44)45)19(31-35)13-8-16(37)17(38)9-27-13/h9-12,14,38H,5-8H2,1-4H3,(H2,26,30)(H,29,39)(H,40,41)(H2,28,33,42)/b32-18-/t12-,14+/m0/s1 ; 3LE InChIKey InChI 1.03 KOZNTWBICKFGGR-BECCELLYSA-N 3LE SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)[C@H](NC(=O)C(=N\OC(C)(C)C(O)=O)/c3csc(N)n3)C=O" 3LE SMILES CACTVS 3.385 "C[CH](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)[CH](NC(=O)C(=NOC(C)(C)C(O)=O)c3csc(N)n3)C=O" 3LE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/c1csc(n1)N)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C" 3LE SMILES "OpenEye OEToolkits" 1.9.2 "CC(C(C=O)NC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C" # 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 3LE "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid" 3LE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3S)-3-[[4-(3-methylsulfonylpropyl)-5-oxidanylidene-3-(5-oxidanyl-4-oxidanylidene-3H-pyridin-2-yl)-1,2,4-triazol-1-yl]sulfonylcarbamoylamino]-1-oxidanylidene-butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-2-methyl-propanoic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3LE "Create component" 2014-09-12 RCSB 3LE "Initial release" 2015-04-22 RCSB #