data_L4J # _chem_comp.id L4J _chem_comp.name "N-(2-methylpropyl)-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}-L-norleucinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H52 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-06 _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 612.866 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L4J _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 6NW3 _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 L4J C10 C1 C 0 1 Y N N 11.627 -18.981 61.659 1.347 -4.421 0.170 C10 L4J 1 L4J C11 C2 C 0 1 Y N N 12.886 -19.531 61.909 2.237 -5.387 -0.262 C11 L4J 2 L4J C12 C3 C 0 1 Y N N 13.799 -18.849 62.705 2.685 -5.378 -1.572 C12 L4J 3 L4J C13 C4 C 0 1 Y N N 13.480 -17.614 63.260 2.266 -4.386 -2.440 C13 L4J 4 L4J C14 C5 C 0 1 Y N N 12.232 -17.036 63.008 1.383 -3.414 -2.008 C14 L4J 5 L4J O01 O1 O 0 1 N N N 10.940 -17.488 67.401 -1.525 1.456 -3.149 O01 L4J 6 L4J C02 C6 C 0 1 N N N 10.498 -17.893 66.328 -0.981 0.632 -2.412 C02 L4J 7 L4J C03 C7 C 0 1 Y N N 9.768 -19.221 66.271 -1.604 0.399 -1.103 C03 L4J 8 L4J C04 C8 C 0 1 Y N N 9.724 -19.935 65.070 -0.916 -0.054 0.017 C04 L4J 9 L4J C05 C9 C 0 1 Y N N 9.069 -21.164 64.988 -1.591 -0.365 1.183 C05 L4J 10 L4J C06 C10 C 0 1 N N N 9.039 -21.890 63.666 -0.872 -1.046 2.318 C06 L4J 11 L4J C07 C11 C 0 1 N N N 10.068 -21.400 62.641 -0.760 -2.544 2.028 C07 L4J 12 L4J C08 C12 C 0 1 N N N 9.528 -20.465 61.553 0.707 -2.965 2.067 C08 L4J 13 L4J C09 C13 C 0 1 N N N 10.629 -19.705 60.799 0.863 -4.411 1.597 C09 L4J 14 L4J C15 C14 C 0 1 N N N 11.873 -15.714 63.617 0.945 -2.308 -2.933 C15 L4J 15 L4J C16 C15 C 0 1 N N S 11.415 -15.854 65.076 0.839 -0.998 -2.136 C16 L4J 16 L4J C17 C16 C 0 1 N N N 10.596 -14.613 65.615 2.247 -0.461 -1.863 C17 L4J 17 L4J N18 N1 N 0 1 N N N 10.242 -14.843 67.031 2.153 0.850 -1.206 N18 L4J 18 L4J C19 C17 C 0 1 N N S 10.604 -13.828 68.022 3.482 1.345 -0.825 C19 L4J 19 L4J C20 C18 C 0 1 N N N 12.112 -13.846 68.335 3.840 0.823 0.543 C20 L4J 20 L4J N21 N2 N 0 1 N N N 12.798 -12.648 68.254 5.023 1.150 1.100 N21 L4J 21 L4J C22 C19 C 0 1 N N N 14.236 -12.582 68.538 5.370 0.643 2.430 C22 L4J 22 L4J C23 C20 C 0 1 N N N 14.769 -11.135 68.658 6.755 1.159 2.827 C23 L4J 23 L4J C24 C21 C 0 1 N N N 16.054 -11.042 69.479 6.709 2.681 2.973 C24 L4J 24 L4J C25 C22 C 0 1 N N N 13.735 -10.203 69.251 7.171 0.530 4.158 C25 L4J 25 L4J O26 O2 O 0 1 N N N 12.687 -14.887 68.647 3.064 0.109 1.141 O26 L4J 26 L4J C27 C23 C 0 1 N N N 9.792 -14.023 69.315 3.469 2.875 -0.800 C27 L4J 27 L4J C28 C24 C 0 1 N N N 10.118 -13.059 70.450 3.243 3.406 -2.217 C28 L4J 28 L4J C29 C25 C 0 1 N N N 9.335 -13.357 71.736 3.193 4.935 -2.186 C29 L4J 29 L4J C30 C26 C 0 1 N N N 9.932 -12.653 72.935 2.967 5.466 -3.603 C30 L4J 30 L4J N31 N3 N 0 1 N N N 10.691 -17.128 65.181 0.085 -0.016 -2.930 N31 L4J 31 L4J C32 C27 C 0 1 Y N N 11.311 -17.732 62.216 0.907 -3.450 -0.711 C32 L4J 32 L4J C33 C28 C 0 1 Y N N 8.454 -21.699 66.113 -2.940 -0.089 1.299 C33 L4J 33 L4J C34 C29 C 0 1 Y N N 8.479 -21.019 67.334 -3.623 0.476 0.228 C34 L4J 34 L4J N35 N4 N 0 1 N N N 7.839 -21.598 68.499 -4.972 0.817 0.361 N35 L4J 35 L4J C36 C30 C 0 1 N N N 8.548 -21.636 69.804 -5.969 0.229 -0.539 C36 L4J 36 L4J C37 C31 C 0 1 N N N 9.937 -22.341 69.786 -6.410 -1.129 0.008 C37 L4J 37 L4J C38 C32 C 0 1 N N N 10.009 -23.608 68.927 -7.451 -1.743 -0.931 C38 L4J 38 L4J S39 S1 S 0 1 N N N 6.303 -22.242 68.394 -5.445 1.887 1.534 S39 L4J 39 L4J O40 O3 O 0 1 N N N 5.744 -22.174 69.691 -6.564 2.556 0.968 O40 L4J 40 L4J C41 C33 C 0 1 N N N 6.441 -23.875 67.989 -5.964 0.837 2.920 C41 L4J 41 L4J O42 O4 O 0 1 N N N 5.644 -21.643 67.290 -4.257 2.594 1.862 O42 L4J 42 L4J C43 C34 C 0 1 Y N N 9.149 -19.781 67.396 -2.967 0.708 -0.966 C43 L4J 43 L4J H1 H1 H 0 1 N N N 13.151 -20.488 61.483 2.572 -6.157 0.415 H1 L4J 44 L4J H2 H2 H 0 1 N N N 14.769 -19.284 62.895 3.361 -6.146 -1.922 H2 L4J 45 L4J H3 H3 H 0 1 N N N 14.196 -17.102 63.885 2.622 -4.365 -3.462 H3 L4J 46 L4J H4 H4 H 0 1 N N N 10.204 -19.529 64.192 0.156 -0.156 0.009 H4 L4J 47 L4J H5 H5 H 0 1 N N N 8.036 -21.767 63.230 0.133 -0.627 2.415 H5 L4J 48 L4J H6 H6 H 0 1 N N N 9.227 -22.957 63.857 -1.424 -0.891 3.242 H6 L4J 49 L4J H7 H7 H 0 1 N N N 10.498 -22.283 62.145 -1.324 -3.098 2.780 H7 L4J 50 L4J H8 H8 H 0 1 N N N 10.859 -20.864 63.186 -1.182 -2.757 1.047 H8 L4J 51 L4J H9 H9 H 0 1 N N N 8.859 -19.731 62.025 1.285 -2.309 1.418 H9 L4J 52 L4J H10 H10 H 0 1 N N N 8.960 -21.066 60.828 1.081 -2.879 3.092 H10 L4J 53 L4J H11 H11 H 0 1 N N N 11.178 -20.431 60.181 -0.097 -4.922 1.670 H11 L4J 54 L4J H12 H12 H 0 1 N N N 10.143 -18.963 60.148 1.595 -4.924 2.221 H12 L4J 55 L4J H13 H13 H 0 1 N N N 12.755 -15.057 63.584 1.683 -2.189 -3.725 H13 L4J 56 L4J H14 H14 H 0 1 N N N 11.058 -15.264 63.031 -0.023 -2.546 -3.365 H14 L4J 57 L4J H15 H15 H 0 1 N N N 12.321 -15.927 65.695 0.331 -1.212 -1.203 H15 L4J 58 L4J H16 H16 H 0 1 N N N 11.209 -13.703 65.532 2.782 -1.155 -1.214 H16 L4J 59 L4J H17 H17 H 0 1 N N N 9.678 -14.492 65.021 2.786 -0.357 -2.805 H17 L4J 60 L4J H18 H18 H 0 1 N N N 9.249 -14.952 67.072 1.674 1.515 -1.794 H18 L4J 61 L4J H20 H20 H 0 1 N N N 10.357 -12.835 67.617 4.220 1.000 -1.550 H20 L4J 62 L4J H21 H21 H 0 1 N N N 12.307 -11.815 67.998 5.643 1.721 0.622 H21 L4J 63 L4J H22 H22 H 0 1 N N N 14.429 -13.105 69.486 4.633 0.988 3.155 H22 L4J 64 L4J H23 H23 H 0 1 N N N 14.776 -13.087 67.724 5.380 -0.447 2.412 H23 L4J 65 L4J H24 H24 H 0 1 N N N 14.997 -10.782 67.641 7.477 0.890 2.056 H24 L4J 66 L4J H25 H25 H 0 1 N N N 16.383 -9.994 69.529 5.987 2.951 3.744 H25 L4J 67 L4J H26 H26 H 0 1 N N N 15.867 -11.416 70.496 7.696 3.049 3.256 H26 L4J 68 L4J H27 H27 H 0 1 N N N 16.838 -11.650 69.003 6.413 3.129 2.025 H27 L4J 69 L4J H28 H28 H 0 1 N N N 14.152 -9.187 69.319 7.204 -0.554 4.054 H28 L4J 70 L4J H29 H29 H 0 1 N N N 12.842 -10.190 68.609 8.158 0.898 4.441 H29 L4J 71 L4J H30 H30 H 0 1 N N N 13.459 -10.554 70.256 6.449 0.800 4.929 H30 L4J 72 L4J H31 H31 H 0 1 N N N 8.727 -13.905 69.067 2.665 3.220 -0.150 H31 L4J 73 L4J H32 H32 H 0 1 N N N 9.973 -15.046 69.677 4.424 3.240 -0.423 H32 L4J 74 L4J H33 H33 H 0 1 N N N 11.193 -13.129 70.671 4.060 3.082 -2.861 H33 L4J 75 L4J H34 H34 H 0 1 N N N 9.877 -12.037 70.122 2.300 3.019 -2.604 H34 L4J 76 L4J H35 H35 H 0 1 N N N 8.296 -13.020 71.606 2.375 5.259 -1.542 H35 L4J 77 L4J H36 H36 H 0 1 N N N 9.348 -14.442 71.917 4.136 5.322 -1.799 H36 L4J 78 L4J H37 H37 H 0 1 N N N 9.343 -12.893 73.832 2.931 6.555 -3.582 H37 L4J 79 L4J H38 H38 H 0 1 N N N 10.970 -12.988 73.078 3.784 5.142 -4.247 H38 L4J 80 L4J H39 H39 H 0 1 N N N 9.918 -11.566 72.767 2.024 5.080 -3.990 H39 L4J 81 L4J H40 H40 H 0 1 N N N 10.293 -17.485 64.336 0.358 0.169 -3.860 H40 L4J 82 L4J H41 H41 H 0 1 N N N 10.339 -17.300 62.030 0.173 -2.731 -0.381 H41 L4J 83 L4J H42 H42 H 0 1 N N N 7.950 -22.652 66.043 -3.459 -0.300 2.221 H42 L4J 84 L4J H43 H43 H 0 1 N N N 8.697 -20.599 70.140 -6.832 0.892 -0.607 H43 L4J 85 L4J H44 H44 H 0 1 N N N 7.907 -22.166 70.524 -5.532 0.098 -1.529 H44 L4J 86 L4J H45 H45 H 0 1 N N N 10.194 -22.615 70.820 -5.547 -1.791 0.077 H45 L4J 87 L4J H46 H46 H 0 1 N N N 10.678 -21.625 69.401 -6.847 -0.998 0.998 H46 L4J 88 L4J H47 H47 H 0 1 N N N 11.024 -24.030 68.979 -7.765 -2.711 -0.541 H47 L4J 89 L4J H48 H48 H 0 1 N N N 9.285 -24.347 69.302 -8.314 -1.081 -0.999 H48 L4J 90 L4J H49 H49 H 0 1 N N N 9.769 -23.357 67.883 -7.014 -1.875 -1.921 H49 L4J 91 L4J H50 H50 H 0 1 N N N 6.947 -24.414 68.804 -5.175 0.120 3.147 H50 L4J 92 L4J H51 H51 H 0 1 N N N 5.438 -24.301 67.835 -6.152 1.459 3.795 H51 L4J 93 L4J H52 H52 H 0 1 N N N 7.027 -23.975 67.064 -6.875 0.303 2.650 H52 L4J 94 L4J H53 H53 H 0 1 N N N 9.186 -19.250 68.336 -3.497 1.121 -1.816 H53 L4J 95 # # 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 L4J C09 C08 SING N N 1 L4J C09 C10 SING N N 2 L4J C08 C07 SING N N 3 L4J C10 C11 DOUB Y N 4 L4J C10 C32 SING Y N 5 L4J C11 C12 SING Y N 6 L4J C32 C14 DOUB Y N 7 L4J C07 C06 SING N N 8 L4J C12 C13 DOUB Y N 9 L4J C14 C13 SING Y N 10 L4J C14 C15 SING N N 11 L4J C15 C16 SING N N 12 L4J C06 C05 SING N N 13 L4J C05 C04 DOUB Y N 14 L4J C05 C33 SING Y N 15 L4J C04 C03 SING Y N 16 L4J C16 N31 SING N N 17 L4J C16 C17 SING N N 18 L4J N31 C02 SING N N 19 L4J C17 N18 SING N N 20 L4J C33 C34 DOUB Y N 21 L4J C03 C02 SING N N 22 L4J C03 C43 DOUB Y N 23 L4J C02 O01 DOUB N N 24 L4J N18 C19 SING N N 25 L4J O42 S39 DOUB N N 26 L4J C34 C43 SING Y N 27 L4J C34 N35 SING N N 28 L4J C41 S39 SING N N 29 L4J C19 C20 SING N N 30 L4J C19 C27 SING N N 31 L4J N21 C20 SING N N 32 L4J N21 C22 SING N N 33 L4J C20 O26 DOUB N N 34 L4J S39 N35 SING N N 35 L4J S39 O40 DOUB N N 36 L4J N35 C36 SING N N 37 L4J C22 C23 SING N N 38 L4J C23 C25 SING N N 39 L4J C23 C24 SING N N 40 L4J C38 C37 SING N N 41 L4J C27 C28 SING N N 42 L4J C37 C36 SING N N 43 L4J C28 C29 SING N N 44 L4J C29 C30 SING N N 45 L4J C11 H1 SING N N 46 L4J C12 H2 SING N N 47 L4J C13 H3 SING N N 48 L4J C04 H4 SING N N 49 L4J C06 H5 SING N N 50 L4J C06 H6 SING N N 51 L4J C07 H7 SING N N 52 L4J C07 H8 SING N N 53 L4J C08 H9 SING N N 54 L4J C08 H10 SING N N 55 L4J C09 H11 SING N N 56 L4J C09 H12 SING N N 57 L4J C15 H13 SING N N 58 L4J C15 H14 SING N N 59 L4J C16 H15 SING N N 60 L4J C17 H16 SING N N 61 L4J C17 H17 SING N N 62 L4J N18 H18 SING N N 63 L4J C19 H20 SING N N 64 L4J N21 H21 SING N N 65 L4J C22 H22 SING N N 66 L4J C22 H23 SING N N 67 L4J C23 H24 SING N N 68 L4J C24 H25 SING N N 69 L4J C24 H26 SING N N 70 L4J C24 H27 SING N N 71 L4J C25 H28 SING N N 72 L4J C25 H29 SING N N 73 L4J C25 H30 SING N N 74 L4J C27 H31 SING N N 75 L4J C27 H32 SING N N 76 L4J C28 H33 SING N N 77 L4J C28 H34 SING N N 78 L4J C29 H35 SING N N 79 L4J C29 H36 SING N N 80 L4J C30 H37 SING N N 81 L4J C30 H38 SING N N 82 L4J C30 H39 SING N N 83 L4J N31 H40 SING N N 84 L4J C32 H41 SING N N 85 L4J C33 H42 SING N N 86 L4J C36 H43 SING N N 87 L4J C36 H44 SING N N 88 L4J C37 H45 SING N N 89 L4J C37 H46 SING N N 90 L4J C38 H47 SING N N 91 L4J C38 H48 SING N N 92 L4J C38 H49 SING N N 93 L4J C41 H50 SING N N 94 L4J C41 H51 SING N N 95 L4J C41 H52 SING N N 96 L4J C43 H53 SING N N 97 # # 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 L4J SMILES ACDLabs 12.01 "c32cccc(CC(NC(=O)c1cc(cc(c1)CCCC2)N(CCC)S(=O)(C)=O)CNC(C(=O)NCC(C)C)CCCC)c3" L4J InChI InChI 1.03 "InChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1" L4J InChIKey InChI 1.03 JRTACURQOKVHSE-CDZUIXILSA-N L4J SMILES_CANONICAL CACTVS 3.385 "CCCC[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C" L4J SMILES CACTVS 3.385 "CCCC[CH](NC[CH]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C" L4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC[C@@H](C(=O)NCC(C)C)NC[C@@H]1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1" L4J SMILES "OpenEye OEToolkits" 2.0.7 "CCCCC(C(=O)NCC(C)C)NCC1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1" # # 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 L4J "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-methylpropyl)-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}-L-norleucinamide" L4J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-(2-methylpropyl)-2-[[(4~{S})-17-[methylsulfonyl(propyl)amino]-2-oxidanylidene-3-azatricyclo[13.3.1.1^{6,10}]icosa-1(18),6(20),7,9,15(19),16-hexaen-4-yl]methylamino]hexanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L4J "Create component" 2019-02-06 RCSB L4J "Initial release" 2019-10-09 RCSB ##