data_3LB # _chem_comp.id 3LB _chem_comp.name ;(3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H34 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 802.813 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3LB _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 4WEJ _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 3LB C1 C1 C 0 1 N N N -6.809 42.871 -14.227 9.709 0.774 -0.237 C1 3LB 1 3LB C2 C2 C 0 1 N N N -6.192 42.300 -12.964 10.102 0.212 -1.605 C2 3LB 2 3LB C3 C3 C 0 1 N N N -7.818 44.009 -13.898 10.179 2.202 -0.126 C3 3LB 3 3LB O4 O1 O 0 1 N N N -5.624 36.562 -15.841 4.054 1.523 2.669 O4 3LB 4 3LB O5 O2 O 0 1 N N N -3.007 37.216 -17.520 -0.387 1.035 -1.290 O5 3LB 5 3LB N6 N1 N 0 1 N N N 0.547 39.075 -16.531 -3.300 1.873 -0.882 N6 3LB 6 3LB C7 C4 C 0 1 Y N N -11.078 38.447 -12.750 4.286 -3.625 0.511 C7 3LB 7 3LB C8 C5 C 0 1 N N N -8.037 39.511 -16.233 5.577 0.401 0.271 C8 3LB 8 3LB C9 C6 C 0 1 N N S -6.209 38.278 -17.320 3.345 1.364 0.429 C9 3LB 9 3LB C10 C7 C 0 1 N N N -5.855 36.864 -16.990 3.359 1.990 1.799 C10 3LB 10 3LB C11 C8 C 0 1 N N R -4.942 39.060 -17.733 1.925 0.903 0.094 C11 3LB 11 3LB C12 C9 C 0 1 N N N -5.228 40.498 -18.168 1.455 -0.105 1.145 C12 3LB 12 3LB C13 C10 C 0 1 N N N -5.675 40.606 -19.584 0.076 -0.597 0.788 C13 3LB 13 3LB C14 C11 C 0 1 N N N -6.892 41.464 -19.739 -0.153 -1.882 0.678 C14 3LB 14 3LB C15 C12 C 0 1 N N N -3.015 38.130 -16.707 -0.110 2.025 -0.639 C15 3LB 15 3LB C16 C13 C 0 1 N N N 1.799 39.335 -16.018 -4.212 2.047 0.096 C16 3LB 16 3LB C19 C14 C 0 1 N N N 1.285 43.430 -17.560 -3.891 -2.305 -1.476 C19 3LB 17 3LB C20 C15 C 0 1 N N N 1.551 44.605 -18.337 -4.183 -3.677 -1.562 C20 3LB 18 3LB C21 C16 C 0 1 N N R 1.754 44.382 -19.807 -5.246 -4.210 -0.620 C21 3LB 19 3LB C22 C17 C 0 1 N N N 1.708 43.136 -20.307 -5.887 -3.211 0.319 C22 3LB 20 3LB C24 C18 C 0 1 N N N 4.546 40.866 -17.237 -7.204 0.775 0.686 C24 3LB 21 3LB O12 O3 O 0 1 N N N 7.227 40.101 -18.498 -10.095 -0.273 -0.046 O12 3LB 22 3LB S2 S1 S 0 1 N N N 6.339 39.003 -18.222 -9.925 0.722 0.954 S2 3LB 23 3LB O11 O4 O 0 1 N N N 6.934 37.760 -17.812 -10.077 2.091 0.604 O11 3LB 24 3LB C26 C19 C 0 1 N N N 5.340 38.714 -19.634 -11.043 0.352 2.334 C26 3LB 25 3LB C25 C20 C 0 1 N N N 5.192 39.514 -16.960 -8.297 0.499 1.721 C25 3LB 26 3LB C23 C21 C 0 1 N N N 3.424 41.221 -16.278 -5.830 0.587 1.332 C23 3LB 27 3LB N7 N2 N 0 1 N N N 2.157 40.541 -16.590 -4.784 0.851 0.341 N7 3LB 28 3LB O8 O5 O 0 1 N N N 2.461 38.694 -15.232 -4.472 3.096 0.657 O8 3LB 29 3LB C17 C22 C 0 1 N N N 1.123 40.951 -17.418 -4.213 -0.084 -0.504 C17 3LB 30 3LB C18 C23 C 0 1 N N N 1.241 42.201 -18.152 -4.556 -1.514 -0.563 C18 3LB 31 3LB N9 N3 N 0 1 N N N 1.442 42.076 -19.489 -5.509 -1.976 0.278 N9 3LB 32 3LB O10 O6 O 0 1 N N N 1.977 45.457 -20.596 -6.280 -4.799 -1.410 O10 3LB 33 3LB O9 O7 O 0 1 N N N 1.608 45.748 -17.862 -3.611 -4.401 -2.354 O9 3LB 34 3LB N8 N4 N 0 1 N N N 0.113 40.085 -17.413 -3.324 0.520 -1.248 N8 3LB 35 3LB S1 S2 S 0 1 N N N -0.491 37.748 -16.204 -2.333 3.046 -1.538 S1 3LB 36 3LB O6 O8 O 0 1 N N N -0.028 37.195 -14.973 -1.967 2.588 -2.832 O6 3LB 37 3LB O7 O9 O 0 1 N N N -0.518 36.934 -17.373 -2.992 4.284 -1.309 O7 3LB 38 3LB N5 N5 N 0 1 N N N -1.950 38.372 -15.868 -0.939 3.088 -0.645 N5 3LB 39 3LB N4 N6 N 0 1 N N N -3.976 39.048 -16.643 1.024 2.058 0.088 N4 3LB 40 3LB N3 N7 N 0 1 N N N -6.840 38.910 -16.167 4.250 0.213 0.408 N3 3LB 41 3LB O3 O10 O 0 1 N N N -8.614 39.762 -17.289 6.031 1.528 0.246 O3 3LB 42 3LB C4 C24 C 0 1 N N N -8.603 39.918 -14.908 6.483 -0.765 0.152 C4 3LB 43 3LB N N8 N 0 1 N N N -8.307 41.009 -14.303 7.754 -0.583 -0.072 N 3LB 44 3LB O2 O11 O 0 1 N N N -7.407 41.817 -15.070 8.288 0.728 -0.093 O2 3LB 45 3LB O1 O12 O 0 1 N N N -7.439 44.992 -13.231 11.493 2.478 -0.131 O1 3LB 46 3LB O O13 O 0 1 N N N -8.956 43.869 -14.374 9.374 3.097 -0.034 O 3LB 47 3LB C C25 C 0 1 N N N -5.739 43.410 -15.159 10.361 -0.064 0.865 C 3LB 48 3LB C5 C26 C 0 1 Y N N -9.582 38.996 -14.288 5.945 -2.136 0.286 C5 3LB 49 3LB N1 N9 N 0 1 Y N N -10.268 39.401 -13.152 4.640 -2.383 0.399 N1 3LB 50 3LB N2 N10 N 0 1 N N N -11.882 38.529 -11.678 2.983 -4.077 0.638 N2 3LB 51 3LB S S3 S 0 1 Y N N -11.054 37.005 -13.734 5.717 -4.651 0.470 S 3LB 52 3LB C6 C27 C 0 1 Y N N -9.874 37.750 -14.738 6.739 -3.225 0.302 C6 3LB 53 3LB H1 H1 H 0 1 N N N -6.987 41.917 -12.308 11.186 0.248 -1.714 H1 3LB 54 3LB H2 H2 H 0 1 N N N -5.508 41.480 -13.228 9.762 -0.820 -1.685 H2 3LB 55 3LB H3 H3 H 0 1 N N N -5.633 43.089 -12.440 9.638 0.809 -2.390 H3 3LB 56 3LB H4 H4 H 0 1 N N N -6.909 38.282 -18.168 3.672 2.097 -0.309 H4 3LB 57 3LB H5 H5 H 0 1 N N N -5.806 36.118 -17.770 2.748 2.857 2.003 H5 3LB 58 3LB H6 H6 H 0 1 N N N -4.500 38.536 -18.594 1.918 0.432 -0.889 H6 3LB 59 3LB H7 H7 H 0 1 N N N -4.309 41.089 -18.046 2.145 -0.947 1.175 H7 3LB 60 3LB H8 H8 H 0 1 N N N -6.017 40.909 -17.520 1.427 0.377 2.123 H8 3LB 61 3LB H9 H9 H 0 1 N N N -5.176 40.119 -20.409 -0.724 0.110 0.623 H9 3LB 62 3LB H11 H11 H 0 1 N N N -7.319 41.624 -20.718 -1.115 -2.232 0.336 H11 3LB 63 3LB H12 H12 H 0 1 N N N -7.343 41.923 -18.872 0.622 -2.592 0.929 H12 3LB 64 3LB H14 H14 H 0 1 N N N 1.118 43.518 -16.497 -3.143 -1.870 -2.122 H14 3LB 65 3LB H15 H15 H 0 1 N N N 2.837 44.277 -19.642 -4.796 -4.999 -0.017 H15 3LB 66 3LB H16 H16 H 0 1 N N N 1.882 42.972 -21.360 -6.650 -3.527 1.015 H16 3LB 67 3LB H17 H17 H 0 1 N N N 5.322 41.642 -17.164 -7.311 0.082 -0.149 H17 3LB 68 3LB H18 H18 H 0 1 N N N 4.137 40.851 -18.258 -7.298 1.799 0.323 H18 3LB 69 3LB H19 H19 H 0 1 N N N 4.656 37.876 -19.435 -10.868 -0.668 2.679 H19 3LB 70 3LB H20 H20 H 0 1 N N N 4.756 39.618 -19.861 -10.855 1.049 3.151 H20 3LB 71 3LB H21 H21 H 0 1 N N N 5.982 38.467 -20.493 -12.076 0.451 2.002 H21 3LB 72 3LB H22 H22 H 0 1 N N N 4.397 38.757 -16.885 -8.203 -0.524 2.084 H22 3LB 73 3LB H23 H23 H 0 1 N N N 5.732 39.575 -16.003 -8.190 1.192 2.555 H23 3LB 74 3LB H24 H24 H 0 1 N N N 3.731 40.938 -15.260 -5.723 1.280 2.167 H24 3LB 75 3LB H25 H25 H 0 1 N N N 3.258 42.307 -16.322 -5.736 -0.436 1.695 H25 3LB 76 3LB H26 H26 H 0 1 N N N 1.979 46.245 -20.065 -7.008 -5.170 -0.892 H26 3LB 77 3LB H27 H27 H 0 1 N N N -2.076 38.933 -15.050 -0.718 3.877 -0.126 H27 3LB 78 3LB H28 H28 H 0 1 N N N -4.032 39.697 -15.884 1.245 2.848 0.607 H28 3LB 79 3LB H29 H29 H 0 1 N N N -6.360 38.895 -15.290 3.894 -0.686 0.493 H29 3LB 80 3LB H30 H30 H 0 1 N N N -8.154 45.612 -13.146 11.746 3.408 -0.058 H30 3LB 81 3LB H31 H31 H 0 1 N N N -5.193 44.224 -14.659 10.081 0.336 1.839 H31 3LB 82 3LB H32 H32 H 0 1 N N N -5.038 42.603 -15.418 10.021 -1.097 0.785 H32 3LB 83 3LB H33 H33 H 0 1 N N N -6.211 43.794 -16.075 11.445 -0.029 0.755 H33 3LB 84 3LB H34 H34 H 0 1 N N N -12.400 37.679 -11.584 2.249 -3.443 0.647 H34 3LB 85 3LB H35 H35 H 0 1 N N N -11.329 38.675 -10.857 2.805 -5.027 0.717 H35 3LB 86 3LB H36 H36 H 0 1 N N N -9.427 37.290 -15.607 7.816 -3.224 0.222 H36 3LB 87 # 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 3LB O10 C21 SING N N 1 3LB C22 C21 SING N N 2 3LB C22 N9 DOUB N N 3 3LB C21 C20 SING N N 4 3LB C14 C13 DOUB N N 5 3LB C26 S2 SING N N 6 3LB C13 C12 SING N N 7 3LB N9 C18 SING N N 8 3LB O12 S2 DOUB N N 9 3LB C20 O9 DOUB N N 10 3LB C20 C19 SING N N 11 3LB S2 O11 DOUB N N 12 3LB S2 C25 SING N N 13 3LB C12 C11 SING N N 14 3LB C18 C19 DOUB N N 15 3LB C18 C17 SING N N 16 3LB C11 C9 SING N N 17 3LB C11 N4 SING N N 18 3LB O5 C15 DOUB N N 19 3LB C17 N8 DOUB N N 20 3LB C17 N7 SING N N 21 3LB N8 N6 SING N N 22 3LB O7 S1 DOUB N N 23 3LB C9 C10 SING N N 24 3LB C9 N3 SING N N 25 3LB O3 C8 DOUB N N 26 3LB C24 C25 SING N N 27 3LB C24 C23 SING N N 28 3LB C10 O4 DOUB N N 29 3LB C15 N4 SING N N 30 3LB C15 N5 SING N N 31 3LB N7 C23 SING N N 32 3LB N7 C16 SING N N 33 3LB N6 S1 SING N N 34 3LB N6 C16 SING N N 35 3LB C8 N3 SING N N 36 3LB C8 C4 SING N N 37 3LB S1 N5 SING N N 38 3LB S1 O6 DOUB N N 39 3LB C16 O8 DOUB N N 40 3LB C C1 SING N N 41 3LB O2 N SING N N 42 3LB O2 C1 SING N N 43 3LB C4 N DOUB N Z 44 3LB C4 C5 SING N N 45 3LB C6 C5 DOUB Y N 46 3LB C6 S SING Y N 47 3LB O C3 DOUB N N 48 3LB C5 N1 SING Y N 49 3LB C1 C3 SING N N 50 3LB C1 C2 SING N N 51 3LB C3 O1 SING N N 52 3LB S C7 SING Y N 53 3LB N1 C7 DOUB Y N 54 3LB C7 N2 SING N N 55 3LB C2 H1 SING N N 56 3LB C2 H2 SING N N 57 3LB C2 H3 SING N N 58 3LB C9 H4 SING N N 59 3LB C10 H5 SING N N 60 3LB C11 H6 SING N N 61 3LB C12 H7 SING N N 62 3LB C12 H8 SING N N 63 3LB C13 H9 SING N N 64 3LB C14 H11 SING N N 65 3LB C14 H12 SING N N 66 3LB C19 H14 SING N N 67 3LB C21 H15 SING N N 68 3LB C22 H16 SING N N 69 3LB C24 H17 SING N N 70 3LB C24 H18 SING N N 71 3LB C26 H19 SING N N 72 3LB C26 H20 SING N N 73 3LB C26 H21 SING N N 74 3LB C25 H22 SING N N 75 3LB C25 H23 SING N N 76 3LB C23 H24 SING N N 77 3LB C23 H25 SING N N 78 3LB O10 H26 SING N N 79 3LB N5 H27 SING N N 80 3LB N4 H28 SING N N 81 3LB N3 H29 SING N N 82 3LB O1 H30 SING N N 83 3LB C H31 SING N N 84 3LB C H32 SING N N 85 3LB C H33 SING N N 86 3LB N2 H34 SING N N 87 3LB N2 H35 SING N N 88 3LB C6 H36 SING N N 89 # 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 3LB SMILES ACDLabs 12.01 "O=S(=O)(C)CCCN2C(=O)N(N=C2C=1N=CC(O)C(=O)C=1)S(=O)(=O)NC(=O)NC(C\C=C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N" 3LB InChI InChI 1.03 ;InChI=1S/C27H34N10O13S3/c1-5-7-14(16(12-38)30-22(41)20(17-13-51-24(28)31-17)34-50-27(2,3)23(42)43)32-25(44)35-53(48,49)37-26(45)36(8-6-9-52(4,46)47)21(33-37)15-10-18(39)19(40)11-29-15/h5,10-14,16,19,40H,1,6-9H2,2-4H3,(H2,28,31)(H,30,41)(H,42,43)(H2,32,35,44)/b34-20-/t14-,16-,19-/m1/s1 ; 3LB InChIKey InChI 1.03 OUKPZOUCAJUMPQ-GDFFEWBWSA-N 3LB SMILES_CANONICAL CACTVS 3.385 "CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[C@H](O)C=N2)c3csc(N)n3)C(O)=O" 3LB SMILES CACTVS 3.385 "CC(C)(ON=C(C(=O)N[CH](C=O)[CH](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[CH](O)C=N2)c3csc(N)n3)C(O)=O" 3LB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)O)CCCS(=O)(=O)C" 3LB SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(CC=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=CC(=O)C(C=N3)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 3LB "SYSTEMATIC NAME" ACDLabs 12.01 ;(3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid ; 3LB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 ;2-[[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S,3R)-3-[[4-(3-methylsulfonylpropyl)-5-oxidanylidene-3-(3-oxidanyl-4-oxidanylidene-3H-pyridin-6-yl)-1,2,4-triazol-1-yl]sulfonylcarbamoylamino]-1-oxidanylidene-hex-5-en-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 3LB "Create component" 2014-09-12 RCSB 3LB "Initial release" 2015-04-22 RCSB #