data_L3J # _chem_comp.id L3J _chem_comp.name "(E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H46 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-05 _chem_comp.pdbx_modified_date 2019-10-04 _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 598.796 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3J _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 6NV7 _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 L3J C15 C1 C 0 1 N N N 41.395 -20.294 100.116 -7.237 1.897 -2.719 C15 L3J 1 L3J C17 C2 C 0 1 N N N 41.543 -21.188 101.384 -8.619 2.488 -2.435 C17 L3J 2 L3J C20 C3 C 0 1 Y N N 34.666 -11.899 99.122 2.302 -1.441 0.264 C20 L3J 3 L3J C21 C4 C 0 1 Y N N 34.022 -10.653 99.195 3.553 -1.739 -0.229 C21 L3J 4 L3J C22 C5 C 0 1 N N N 32.509 -10.553 98.903 3.943 -3.176 -0.459 C22 L3J 5 L3J C24 C6 C 0 1 N N N 31.444 -12.569 97.606 1.658 -4.142 -0.751 C24 L3J 6 L3J C26 C7 C 0 1 Y N N 32.050 -14.919 98.525 -0.677 -4.682 -0.106 C26 L3J 7 L3J C28 C8 C 0 1 Y N N 32.623 -16.014 100.614 -3.025 -4.743 -0.572 C28 L3J 8 L3J O01 O1 O 0 1 N N N 37.606 -13.572 100.099 0.117 1.316 0.947 O01 L3J 9 L3J C02 C9 C 0 1 N N N 36.641 -13.383 99.290 0.552 0.181 0.933 C02 L3J 10 L3J N03 N1 N 0 1 N N N 36.273 -14.450 98.498 -0.206 -0.871 1.372 N03 L3J 11 L3J C04 C10 C 0 1 N N S 36.774 -15.854 98.469 -1.670 -0.673 1.287 C04 L3J 12 L3J C05 C11 C 0 1 N N N 35.510 -16.710 98.133 -2.365 -1.918 1.840 C05 L3J 13 L3J C06 C12 C 0 1 N N N 38.019 -16.197 97.519 -2.071 0.551 2.112 C06 L3J 14 L3J N07 N2 N 0 1 N N N 39.176 -15.303 97.560 -3.516 0.778 1.981 N07 L3J 15 L3J C08 C13 C 0 1 N N R 40.034 -15.264 98.765 -3.819 1.567 0.780 C08 L3J 16 L3J C09 C14 C 0 1 N N S 41.418 -14.545 98.525 -3.957 3.043 1.161 C09 L3J 17 L3J O10 O2 O 0 1 N N N 41.465 -13.502 99.433 -5.005 3.191 2.121 O10 L3J 18 L3J C11 C15 C 0 1 N N N 42.635 -15.477 98.722 -2.641 3.539 1.763 C11 L3J 19 L3J C12 C16 C 0 1 N N N 40.204 -16.546 99.681 -5.110 1.083 0.172 C12 L3J 20 L3J N13 N3 N 0 1 N N N 40.714 -17.820 99.386 -5.589 1.665 -0.946 N13 L3J 21 L3J C14 C17 C 0 1 N N N 40.806 -18.882 100.467 -6.702 1.247 -1.470 C14 L3J 22 L3J C16 C18 C 0 1 N N N 42.752 -20.206 99.422 -7.348 0.852 -3.831 C16 L3J 23 L3J O18 O3 O 0 1 N N N 39.841 -16.348 100.872 -5.718 0.169 0.689 O18 L3J 24 L3J C19 C19 C 0 1 Y N N 36.055 -12.006 99.363 1.919 -0.108 0.439 C19 L3J 25 L3J C23 C20 C 0 1 N N N 31.589 -11.793 98.917 2.890 -4.102 0.155 C23 L3J 26 L3J C25 C21 C 0 1 N N N 31.119 -14.065 97.659 0.706 -5.249 -0.290 C25 L3J 27 L3J C27 C22 C 0 1 Y N N 31.745 -15.239 99.860 -1.755 -5.258 -0.752 C27 L3J 28 L3J C29 C23 C 0 1 Y N N 33.821 -16.487 100.075 -3.219 -3.660 0.263 C29 L3J 29 L3J C30 C24 C 0 1 Y N N 34.188 -16.202 98.749 -2.143 -3.088 0.916 C30 L3J 30 L3J C31 C25 C 0 1 Y N N 33.266 -15.412 98.033 -0.871 -3.591 0.720 C31 L3J 31 L3J C32 C26 C 0 1 Y N N 34.802 -9.546 99.545 4.445 -0.725 -0.525 C32 L3J 32 L3J C33 C27 C 0 1 Y N N 36.194 -9.617 99.812 4.083 0.603 -0.328 C33 L3J 33 L3J N34 N4 N 0 1 N N N 36.937 -8.436 100.159 4.992 1.624 -0.615 N34 L3J 34 L3J C35 C28 C 0 1 N N N 37.830 -8.499 101.356 4.506 2.966 -0.945 C35 L3J 35 L3J C36 C29 C 0 1 N N N 37.045 -8.722 102.702 4.259 3.750 0.346 C36 L3J 36 L3J C37 C30 C 0 1 N N N 37.758 -8.339 103.993 3.751 5.152 0.002 C37 L3J 37 L3J S38 S1 S 0 1 N N N 36.766 -7.004 99.312 6.619 1.317 -0.584 S38 L3J 38 L3J O39 O4 O 0 1 N N N 38.008 -6.329 99.283 6.752 0.226 0.317 O39 L3J 39 L3J C40 C31 C 0 1 N N N 35.640 -6.031 100.216 7.015 0.798 -2.276 C40 L3J 40 L3J O41 O5 O 0 1 N N N 36.154 -7.260 98.062 7.208 2.578 -0.298 O41 L3J 41 L3J C42 C32 C 0 1 Y N N 36.778 -10.881 99.718 2.819 0.916 0.153 C42 L3J 42 L3J H1 H1 H 0 1 N N N 40.690 -20.791 99.433 -6.560 2.692 -3.034 H1 L3J 43 L3J H2 H2 H 0 1 N N N 40.573 -21.262 101.897 -8.540 3.233 -1.643 H2 L3J 44 L3J H3 H3 H 0 1 N N N 41.878 -22.193 101.087 -9.007 2.958 -3.339 H3 L3J 45 L3J H4 H4 H 0 1 N N N 42.283 -20.741 102.064 -9.296 1.694 -2.120 H4 L3J 46 L3J H5 H5 H 0 1 N N N 34.095 -12.783 98.880 1.616 -2.238 0.511 H5 L3J 47 L3J H6 H6 H 0 1 N N N 32.418 -10.113 97.899 4.013 -3.366 -1.530 H6 L3J 48 L3J H7 H7 H 0 1 N N N 32.097 -9.856 99.647 4.910 -3.368 0.007 H7 L3J 49 L3J H8 H8 H 0 1 N N N 32.395 -12.465 97.063 1.144 -3.182 -0.706 H8 L3J 50 L3J H9 H9 H 0 1 N N N 30.640 -12.085 97.032 1.969 -4.336 -1.777 H9 L3J 51 L3J H10 H10 H 0 1 N N N 32.372 -16.254 101.637 -3.865 -5.188 -1.084 H10 L3J 52 L3J H11 H11 H 0 1 N N N 35.552 -14.249 97.835 0.190 -1.688 1.713 H11 L3J 53 L3J H12 H12 H 0 1 N N N 37.079 -16.122 99.491 -1.959 -0.524 0.247 H12 L3J 54 L3J H13 H13 H 0 1 N N N 35.391 -16.727 97.040 -1.958 -2.153 2.824 H13 L3J 55 L3J H14 H14 H 0 1 N N N 35.685 -17.733 98.499 -3.434 -1.726 1.929 H14 L3J 56 L3J H15 H15 H 0 1 N N N 37.648 -16.206 96.483 -1.823 0.380 3.160 H15 L3J 57 L3J H16 H16 H 0 1 N N N 38.372 -17.203 97.791 -1.532 1.426 1.749 H16 L3J 58 L3J H17 H17 H 0 1 N N N 39.765 -15.557 96.793 -4.020 -0.097 1.976 H17 L3J 59 L3J H19 H19 H 0 1 N N N 39.510 -14.562 99.430 -3.012 1.453 0.057 H19 L3J 60 L3J H20 H20 H 0 1 N N N 41.432 -14.165 97.493 -4.194 3.627 0.272 H20 L3J 61 L3J H21 H21 H 0 1 N N N 40.714 -12.935 99.304 -4.861 2.697 2.940 H21 L3J 62 L3J H22 H22 H 0 1 N N N 43.562 -14.914 98.540 -1.843 3.435 1.027 H22 L3J 63 L3J H23 H23 H 0 1 N N N 42.637 -15.864 99.752 -2.742 4.588 2.043 H23 L3J 64 L3J H24 H24 H 0 1 N N N 42.572 -16.317 98.015 -2.399 2.949 2.646 H24 L3J 65 L3J H25 H25 H 0 1 N N N 40.469 -18.668 101.470 -7.243 0.434 -1.010 H25 L3J 66 L3J H26 H26 H 0 1 N N N 43.117 -21.220 99.200 -7.735 1.322 -4.735 H26 L3J 67 L3J H27 H27 H 0 1 N N N 42.648 -19.640 98.485 -6.363 0.431 -4.034 H27 L3J 68 L3J H28 H28 H 0 1 N N N 43.469 -19.695 100.082 -8.025 0.058 -3.516 H28 L3J 69 L3J H29 H29 H 0 1 N N N 30.585 -11.457 99.216 3.301 -5.107 0.252 H29 L3J 70 L3J H30 H30 H 0 1 N N N 31.983 -12.489 99.672 2.606 -3.728 1.138 H30 L3J 71 L3J H31 H31 H 0 1 N N N 30.097 -14.175 98.052 0.678 -6.039 -1.041 H31 L3J 72 L3J H32 H32 H 0 1 N N N 31.161 -14.456 96.632 1.058 -5.661 0.656 H32 L3J 73 L3J H33 H33 H 0 1 N N N 30.826 -14.882 100.302 -1.604 -6.111 -1.398 H33 L3J 74 L3J H34 H34 H 0 1 N N N 34.479 -17.084 100.690 -4.212 -3.259 0.406 H34 L3J 75 L3J H35 H35 H 0 1 N N N 33.520 -15.164 97.013 -0.027 -3.131 1.214 H35 L3J 76 L3J H36 H36 H 0 1 N N N 34.318 -8.583 99.616 5.426 -0.964 -0.909 H36 L3J 77 L3J H37 H37 H 0 1 N N N 38.537 -9.331 101.222 5.252 3.485 -1.547 H37 L3J 78 L3J H38 H38 H 0 1 N N N 38.386 -7.553 101.428 3.576 2.888 -1.507 H38 L3J 79 L3J H39 H39 H 0 1 N N N 36.119 -8.131 102.647 3.513 3.231 0.948 H39 L3J 80 L3J H40 H40 H 0 1 N N N 36.795 -9.791 102.766 5.189 3.828 0.908 H40 L3J 81 L3J H41 H41 H 0 1 N N N 37.101 -8.545 104.851 3.575 5.710 0.922 H41 L3J 82 L3J H42 H42 H 0 1 N N N 38.682 -8.928 104.090 4.497 5.670 -0.600 H42 L3J 83 L3J H43 H43 H 0 1 N N N 38.006 -7.268 103.971 2.820 5.074 -0.560 H43 L3J 84 L3J H44 H44 H 0 1 N N N 36.065 -5.799 101.204 6.631 1.535 -2.981 H44 L3J 85 L3J H45 H45 H 0 1 N N N 35.445 -5.095 99.672 8.096 0.717 -2.388 H45 L3J 86 L3J H46 H46 H 0 1 N N N 34.698 -6.584 100.343 6.555 -0.170 -2.476 H46 L3J 87 L3J H47 H47 H 0 1 N N N 37.832 -10.985 99.930 2.535 1.947 0.304 H47 L3J 88 # # 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 L3J C06 N07 SING N N 1 L3J C06 C04 SING N N 2 L3J N07 C08 SING N N 3 L3J C24 C25 SING N N 4 L3J C24 C23 SING N N 5 L3J C25 C26 SING N N 6 L3J C31 C26 DOUB Y N 7 L3J C31 C30 SING Y N 8 L3J O41 S38 DOUB N N 9 L3J C05 C04 SING N N 10 L3J C05 C30 SING N N 11 L3J C04 N03 SING N N 12 L3J N03 C02 SING N N 13 L3J C26 C27 SING Y N 14 L3J C09 C11 SING N N 15 L3J C09 C08 SING N N 16 L3J C09 O10 SING N N 17 L3J C30 C29 DOUB Y N 18 L3J C08 C12 SING N N 19 L3J C22 C23 SING N N 20 L3J C22 C21 SING N N 21 L3J C20 C21 DOUB Y N 22 L3J C20 C19 SING Y N 23 L3J C21 C32 SING Y N 24 L3J O39 S38 DOUB N N 25 L3J C02 C19 SING N N 26 L3J C02 O01 DOUB N N 27 L3J S38 N34 SING N N 28 L3J S38 C40 SING N N 29 L3J C19 C42 DOUB Y N 30 L3J N13 C12 SING N N 31 L3J N13 C14 DOUB N N 32 L3J C16 C15 SING N N 33 L3J C32 C33 DOUB Y N 34 L3J C12 O18 DOUB N N 35 L3J C42 C33 SING Y N 36 L3J C33 N34 SING N N 37 L3J C27 C28 DOUB Y N 38 L3J C29 C28 SING Y N 39 L3J C15 C14 SING N N 40 L3J C15 C17 SING N N 41 L3J N34 C35 SING N N 42 L3J C35 C36 SING N N 43 L3J C36 C37 SING N N 44 L3J C15 H1 SING N N 45 L3J C17 H2 SING N N 46 L3J C17 H3 SING N N 47 L3J C17 H4 SING N N 48 L3J C20 H5 SING N N 49 L3J C22 H6 SING N N 50 L3J C22 H7 SING N N 51 L3J C24 H8 SING N N 52 L3J C24 H9 SING N N 53 L3J C28 H10 SING N N 54 L3J N03 H11 SING N N 55 L3J C04 H12 SING N N 56 L3J C05 H13 SING N N 57 L3J C05 H14 SING N N 58 L3J C06 H15 SING N N 59 L3J C06 H16 SING N N 60 L3J N07 H17 SING N N 61 L3J C08 H19 SING N N 62 L3J C09 H20 SING N N 63 L3J O10 H21 SING N N 64 L3J C11 H22 SING N N 65 L3J C11 H23 SING N N 66 L3J C11 H24 SING N N 67 L3J C14 H25 SING N N 68 L3J C16 H26 SING N N 69 L3J C16 H27 SING N N 70 L3J C16 H28 SING N N 71 L3J C23 H29 SING N N 72 L3J C23 H30 SING N N 73 L3J C25 H31 SING N N 74 L3J C25 H32 SING N N 75 L3J C27 H33 SING N N 76 L3J C29 H34 SING N N 77 L3J C31 H35 SING N N 78 L3J C32 H36 SING N N 79 L3J C35 H37 SING N N 80 L3J C35 H38 SING N N 81 L3J C36 H39 SING N N 82 L3J C36 H40 SING N N 83 L3J C37 H41 SING N N 84 L3J C37 H42 SING N N 85 L3J C37 H43 SING N N 86 L3J C40 H44 SING N N 87 L3J C40 H45 SING N N 88 L3J C40 H46 SING N N 89 L3J C42 H47 SING N N 90 # # 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 L3J SMILES ACDLabs 12.01 "C(\C=N\C(C(NCC2NC(=O)c1cc(cc(N(CCC)S(C)(=O)=O)c1)CCCCc3cccc(C2)c3)C(C)O)=O)(C)C" L3J InChI InChI 1.03 "InChI=1S/C32H46N4O5S/c1-6-14-36(42(5,40)41)29-18-26-11-8-7-10-24-12-9-13-25(15-24)17-28(35-31(38)27(16-26)19-29)21-33-30(23(4)37)32(39)34-20-22(2)3/h9,12-13,15-16,18-20,22-23,28,30,33,37H,6-8,10-11,14,17,21H2,1-5H3,(H,35,38)/b34-20+/t23-,28-,30+/m0/s1" L3J InChIKey InChI 1.03 DQMUZJCEBNKYBU-PQJSMVLXSA-N L3J SMILES_CANONICAL CACTVS 3.385 "CCCN(c1cc2CCCCc3cccc(C[C@@H](CN[C@H]([C@H](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=O)=O" L3J SMILES CACTVS 3.385 "CCCN(c1cc2CCCCc3cccc(C[CH](CN[CH]([CH](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=O)=O" L3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCN(c1cc2cc(c1)C(=O)N[C@@H](Cc3cccc(c3)CCCC2)CN[C@H]([C@H](C)O)C(=O)/N=C/C(C)C)S(=O)(=O)C" L3J SMILES "OpenEye OEToolkits" 2.0.7 "CCCN(c1cc2cc(c1)C(=O)NC(Cc3cccc(c3)CCCC2)CNC(C(C)O)C(=O)N=CC(C)C)S(=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 L3J "SYSTEMATIC NAME" ACDLabs 12.01 "(E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide" L3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{N}~{E},2~{R},3~{S})-~{N}-(2-methylpropylidene)-2-[[(4~{S})-17-[methylsulfonyl(propyl)amino]-2-oxidanylidene-3-azatricyclo[13.3.1.1^{6,10}]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-3-oxidanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L3J "Create component" 2019-02-05 RCSB L3J "Initial release" 2019-10-09 RCSB ##