data_L3M # _chem_comp.id L3M _chem_comp.name "(3S)-3-hydroxy-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 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 628.865 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L3M _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 6NV9 _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 L3M O01 O1 O 0 1 N N N -0.375 -19.101 34.773 -1.680 -1.827 2.758 O01 L3M 1 L3M C02 C1 C 0 1 N N N -0.735 -18.855 33.597 -1.119 -0.882 2.198 C02 L3M 2 L3M C03 C2 C 0 1 Y N N 0.283 -18.686 32.598 -1.677 -0.468 0.902 C03 L3M 3 L3M C04 C3 C 0 1 Y N N 0.097 -17.733 31.570 -0.972 0.244 -0.062 C04 L3M 4 L3M C05 C4 C 0 1 Y N N 1.093 -17.519 30.576 -1.605 0.713 -1.198 C05 L3M 5 L3M C06 C5 C 0 1 N N N 0.911 -16.501 29.422 -0.881 1.640 -2.142 C06 L3M 6 L3M C07 C6 C 0 1 N N N -0.264 -15.528 29.496 -0.719 3.021 -1.507 C07 L3M 7 L3M C08 C7 C 0 1 N N N -1.640 -15.948 29.022 0.762 3.417 -1.491 C08 L3M 8 L3M C09 C8 C 0 1 N N N -2.764 -15.052 29.617 0.950 4.752 -0.768 C09 L3M 9 L3M C10 C9 C 0 1 Y N N -2.918 -15.177 31.141 1.374 4.518 0.657 C10 L3M 10 L3M C11 C10 C 0 1 Y N N -2.447 -14.191 31.997 2.200 5.417 1.304 C11 L3M 11 L3M C12 C11 C 0 1 Y N N -2.577 -14.333 33.398 2.590 5.182 2.609 C12 L3M 12 L3M C13 C12 C 0 1 Y N N -3.169 -15.494 33.956 2.161 4.044 3.272 C13 L3M 13 L3M C14 C13 C 0 1 Y N N -3.674 -16.512 33.109 1.332 3.144 2.627 C14 L3M 14 L3M C15 C14 C 0 1 N N N -4.287 -17.783 33.674 0.874 1.892 3.334 C15 L3M 15 L3M C16 C15 C 0 1 N N S -3.228 -18.744 34.292 0.709 0.764 2.308 C16 L3M 16 L3M C17 C16 C 0 1 N N N -3.717 -20.206 34.594 2.094 0.221 1.939 C17 L3M 17 L3M N18 N1 N 0 1 N N N -2.579 -21.030 35.042 1.944 -0.938 1.048 N18 L3M 18 L3M C19 C17 C 0 1 N N S -2.903 -21.849 36.235 3.252 -1.419 0.585 C19 L3M 19 L3M C20 C18 C 0 1 N N N -2.979 -20.980 37.466 3.654 -0.665 -0.656 C20 L3M 20 L3M N21 N2 N 0 1 N N N -3.953 -21.067 38.407 4.827 -0.940 -1.261 N21 L3M 21 L3M C22 C19 C 0 1 N N N -4.025 -20.272 39.626 5.218 -0.206 -2.468 C22 L3M 22 L3M C23 C20 C 0 1 N N N -5.253 -20.510 40.572 6.580 -0.708 -2.950 C23 L3M 23 L3M C24 C21 C 0 1 N N N -4.850 -20.154 42.001 6.461 -2.170 -3.386 C24 L3M 24 L3M C25 C22 C 0 1 N N N -5.772 -21.907 40.596 7.046 0.141 -4.135 C25 L3M 25 L3M O26 O2 O 0 1 N N N -2.068 -20.113 37.604 2.923 0.189 -1.110 O26 L3M 26 L3M C27 C23 C 0 1 N N S -1.759 -22.879 36.378 3.163 -2.913 0.268 C27 L3M 27 L3M O28 O3 O 0 1 N N N -0.556 -22.122 36.215 4.411 -3.362 -0.264 O28 L3M 28 L3M C29 C24 C 0 1 N N N -1.687 -23.561 37.762 2.846 -3.689 1.548 C29 L3M 29 L3M C30 C25 C 0 1 N N N -0.514 -24.558 37.815 2.684 -5.174 1.218 C30 L3M 30 L3M C31 C26 C 0 1 N N N -0.538 -25.494 39.031 2.367 -5.949 2.498 C31 L3M 31 L3M N32 N3 N 0 1 N N N -2.092 -18.718 33.351 -0.107 -0.312 2.886 N32 L3M 32 L3M C33 C27 C 0 1 Y N N -3.492 -16.318 31.728 0.918 3.400 1.334 C33 L3M 33 L3M C34 C28 C 0 1 Y N N 2.276 -18.270 30.681 -2.914 0.364 -1.454 C34 L3M 34 L3M C35 C29 C 0 1 Y N N 2.489 -19.201 31.703 -3.611 -0.429 -0.555 C35 L3M 35 L3M N36 N4 N 0 1 N N N 3.697 -19.917 31.769 -4.926 -0.809 -0.829 N36 L3M 36 L3M C37 C30 C 0 1 N N N 4.313 -20.205 33.161 -5.476 -2.027 -0.229 C37 L3M 37 L3M C38 C31 C 0 1 N N N 4.764 -18.960 33.936 -6.014 -1.710 1.168 C38 L3M 38 L3M C39 C32 C 0 1 N N N 5.466 -17.919 33.121 -6.589 -2.982 1.794 C39 L3M 39 L3M S40 S1 S 0 1 N N N 4.456 -20.462 30.360 -5.863 0.116 -1.832 S40 L3M 40 L3M O41 O4 O 0 1 N N N 3.470 -20.695 29.364 -5.313 1.421 -1.721 O41 L3M 41 L3M C42 C33 C 0 1 N N N 5.228 -21.770 30.741 -5.562 -0.563 -3.487 C42 L3M 42 L3M O43 O5 O 0 1 N N N 5.436 -19.499 29.937 -7.195 -0.155 -1.416 O43 L3M 43 L3M C44 C34 C 0 1 Y N N 1.490 -19.372 32.634 -3.004 -0.832 0.621 C44 L3M 44 L3M H041 H1 H 0 0 N N N -0.816 -17.158 31.539 0.086 0.434 0.040 H041 L3M 45 L3M H061 H2 H 0 0 N N N 0.798 -17.078 28.493 0.100 1.230 -2.377 H061 L3M 46 L3M H062 H3 H 0 0 N N N 1.830 -15.899 29.370 -1.465 1.737 -3.060 H062 L3M 47 L3M H072 H4 H 0 0 N N N 0.019 -14.646 28.902 -1.288 3.757 -2.075 H072 L3M 48 L3M H071 H5 H 0 0 N N N -0.369 -15.240 30.552 -1.099 2.992 -0.484 H071 L3M 49 L3M H081 H6 H 0 0 N N N -1.674 -15.877 27.925 1.331 2.646 -0.966 H081 L3M 50 L3M H082 H7 H 0 0 N N N -1.818 -16.990 29.328 1.126 3.504 -2.515 H082 L3M 51 L3M H092 H8 H 0 0 N N N -2.535 -14.003 29.377 1.716 5.337 -1.280 H092 L3M 52 L3M H091 H9 H 0 0 N N N -3.718 -15.335 29.148 0.012 5.304 -0.783 H091 L3M 53 L3M H111 H10 H 0 0 N N N -1.977 -13.308 31.590 2.539 6.304 0.791 H111 L3M 54 L3M H121 H11 H 0 0 N N N -2.222 -13.549 34.050 3.224 5.894 3.116 H121 L3M 55 L3M H131 H12 H 0 0 N N N -3.235 -15.603 35.028 2.474 3.862 4.288 H131 L3M 56 L3M H152 H13 H 0 0 N N N -5.009 -17.507 34.456 1.623 1.605 4.070 H152 L3M 57 L3M H151 H14 H 0 0 N N N -4.809 -18.311 32.863 -0.076 2.082 3.830 H151 L3M 58 L3M H161 H15 H 0 0 N N N -2.901 -18.305 35.246 0.221 1.180 1.432 H161 L3M 59 L3M H171 H16 H 0 0 N N N -4.482 -20.179 35.384 2.666 0.997 1.431 H171 L3M 60 L3M H172 H17 H 0 0 N N N -4.148 -20.643 33.681 2.618 -0.083 2.845 H172 L3M 61 L3M H1 H18 H 0 1 N N N -2.313 -21.641 34.297 1.426 -1.677 1.500 H1 L3M 62 L3M H191 H20 H 0 0 N N N -3.856 -22.378 36.089 3.996 -1.257 1.366 H191 L3M 63 L3M H211 H21 H 0 0 N N N -4.683 -21.733 38.251 5.412 -1.623 -0.898 H211 L3M 64 L3M H221 H22 H 0 0 N N N -3.115 -20.478 40.209 4.474 -0.368 -3.248 H221 L3M 65 L3M H222 H23 H 0 0 N N N -4.038 -19.213 39.329 5.281 0.858 -2.242 H222 L3M 66 L3M H231 H24 H 0 0 N N N -6.061 -19.833 40.258 7.305 -0.628 -2.139 H231 L3M 67 L3M H243 H25 H 0 0 N N N -5.704 -20.317 42.675 7.432 -2.526 -3.729 H243 L3M 68 L3M H242 H26 H 0 0 N N N -4.009 -20.791 42.314 6.130 -2.774 -2.542 H242 L3M 69 L3M H241 H27 H 0 0 N N N -4.546 -19.098 42.044 5.737 -2.249 -4.196 H241 L3M 70 L3M H253 H28 H 0 0 N N N -6.627 -21.969 41.285 7.130 1.183 -3.825 H253 L3M 71 L3M H251 H29 H 0 0 N N N -6.094 -22.196 39.585 8.017 -0.216 -4.479 H251 L3M 72 L3M H252 H30 H 0 0 N N N -4.977 -22.587 40.936 6.321 0.061 -4.946 H252 L3M 73 L3M H271 H31 H 0 0 N N N -1.855 -23.646 35.595 2.374 -3.083 -0.465 H271 L3M 74 L3M H281 H32 H 0 0 N N N -0.668 -21.262 36.602 5.160 -3.242 0.335 H281 L3M 75 L3M H292 H33 H 0 0 N N N -1.544 -22.793 38.536 3.661 -3.561 2.261 H292 L3M 76 L3M H291 H34 H 0 0 N N N -2.628 -24.099 37.949 1.921 -3.310 1.982 H291 L3M 77 L3M H301 H35 H 0 0 N N N -0.544 -25.175 36.905 1.870 -5.301 0.505 H301 L3M 78 L3M H302 H36 H 0 0 N N N 0.425 -23.985 37.839 3.610 -5.552 0.784 H302 L3M 79 L3M H311 H37 H 0 0 N N N 0.329 -26.169 38.992 2.252 -7.007 2.263 H311 L3M 80 L3M H313 H38 H 0 0 N N N -0.496 -24.897 39.954 3.182 -5.822 3.211 H313 L3M 81 L3M H312 H39 H 0 0 N N N -1.465 -26.086 39.019 1.442 -5.571 2.932 H312 L3M 82 L3M H321 H40 H 0 0 N N N -2.338 -18.581 32.392 0.088 -0.628 3.799 H321 L3M 83 L3M H331 H41 H 0 0 N N N -3.819 -17.107 31.067 0.211 2.748 0.844 H331 L3M 84 L3M H341 H42 H 0 0 N N N 3.051 -18.123 29.944 -3.394 0.701 -2.366 H341 L3M 85 L3M H371 H43 H 0 0 N N N 3.560 -20.730 33.766 -6.286 -2.406 -0.853 H371 L3M 86 L3M H372 H44 H 0 0 N N N 5.189 -20.856 33.020 -4.693 -2.781 -0.154 H372 L3M 87 L3M H382 H45 H 0 0 N N N 5.448 -19.285 34.734 -5.204 -1.331 1.792 H382 L3M 88 L3M H381 H46 H 0 0 N N N 3.872 -18.497 34.384 -6.797 -0.956 1.093 H381 L3M 89 L3M H391 H47 H 0 0 N N N 5.746 -17.074 33.767 -7.398 -3.360 1.171 H391 L3M 90 L3M H393 H48 H 0 0 N N N 6.372 -18.353 32.673 -5.805 -3.736 1.870 H393 L3M 91 L3M H392 H49 H 0 0 N N N 4.796 -17.565 32.323 -6.972 -2.755 2.789 H392 L3M 92 L3M H421 H50 H 0 0 N N N 5.978 -21.542 31.512 -5.991 -1.563 -3.553 H421 L3M 93 L3M H422 H51 H 0 0 N N N 4.518 -22.515 31.129 -6.026 0.081 -4.234 H422 L3M 94 L3M H423 H52 H 0 0 N N N 5.730 -22.172 29.849 -4.489 -0.615 -3.669 H423 L3M 95 L3M H441 H53 H 0 0 N N N 1.653 -20.077 33.435 -3.547 -1.437 1.337 H441 L3M 96 # # 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 L3M C08 C07 SING N N 1 L3M C08 C09 SING N N 2 L3M O41 S40 DOUB N N 3 L3M C06 C07 SING N N 4 L3M C06 C05 SING N N 5 L3M C09 C10 SING N N 6 L3M O43 S40 DOUB N N 7 L3M S40 C42 SING N N 8 L3M S40 N36 SING N N 9 L3M C05 C34 DOUB Y N 10 L3M C05 C04 SING Y N 11 L3M C34 C35 SING Y N 12 L3M C10 C33 DOUB Y N 13 L3M C10 C11 SING Y N 14 L3M C04 C03 DOUB Y N 15 L3M C35 N36 SING N N 16 L3M C35 C44 DOUB Y N 17 L3M C33 C14 SING Y N 18 L3M N36 C37 SING N N 19 L3M C11 C12 DOUB Y N 20 L3M C03 C44 SING Y N 21 L3M C03 C02 SING N N 22 L3M C14 C15 SING N N 23 L3M C14 C13 DOUB Y N 24 L3M C39 C38 SING N N 25 L3M C37 C38 SING N N 26 L3M N32 C02 SING N N 27 L3M N32 C16 SING N N 28 L3M C12 C13 SING Y N 29 L3M C02 O01 DOUB N N 30 L3M C15 C16 SING N N 31 L3M C16 C17 SING N N 32 L3M C17 N18 SING N N 33 L3M N18 C19 SING N N 34 L3M O28 C27 SING N N 35 L3M C19 C27 SING N N 36 L3M C19 C20 SING N N 37 L3M C27 C29 SING N N 38 L3M C20 O26 DOUB N N 39 L3M C20 N21 SING N N 40 L3M C29 C30 SING N N 41 L3M C30 C31 SING N N 42 L3M N21 C22 SING N N 43 L3M C22 C23 SING N N 44 L3M C23 C25 SING N N 45 L3M C23 C24 SING N N 46 L3M C04 H041 SING N N 47 L3M C06 H061 SING N N 48 L3M C06 H062 SING N N 49 L3M C07 H072 SING N N 50 L3M C07 H071 SING N N 51 L3M C08 H081 SING N N 52 L3M C08 H082 SING N N 53 L3M C09 H092 SING N N 54 L3M C09 H091 SING N N 55 L3M C11 H111 SING N N 56 L3M C12 H121 SING N N 57 L3M C13 H131 SING N N 58 L3M C15 H152 SING N N 59 L3M C15 H151 SING N N 60 L3M C16 H161 SING N N 61 L3M C17 H171 SING N N 62 L3M C17 H172 SING N N 63 L3M N18 H1 SING N N 64 L3M C19 H191 SING N N 65 L3M N21 H211 SING N N 66 L3M C22 H221 SING N N 67 L3M C22 H222 SING N N 68 L3M C23 H231 SING N N 69 L3M C24 H243 SING N N 70 L3M C24 H242 SING N N 71 L3M C24 H241 SING N N 72 L3M C25 H253 SING N N 73 L3M C25 H251 SING N N 74 L3M C25 H252 SING N N 75 L3M C27 H271 SING N N 76 L3M O28 H281 SING N N 77 L3M C29 H292 SING N N 78 L3M C29 H291 SING N N 79 L3M C30 H301 SING N N 80 L3M C30 H302 SING N N 81 L3M C31 H311 SING N N 82 L3M C31 H313 SING N N 83 L3M C31 H312 SING N N 84 L3M N32 H321 SING N N 85 L3M C33 H331 SING N N 86 L3M C34 H341 SING N N 87 L3M C37 H371 SING N N 88 L3M C37 H372 SING N N 89 L3M C38 H382 SING N N 90 L3M C38 H381 SING N N 91 L3M C39 H391 SING N N 92 L3M C39 H393 SING N N 93 L3M C39 H392 SING N N 94 L3M C42 H421 SING N N 95 L3M C42 H422 SING N N 96 L3M C42 H423 SING N N 97 L3M C44 H441 SING N N 98 # # 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 L3M SMILES ACDLabs 12.01 "O=C3c1cc(cc(c1)CCCCc2cc(ccc2)CC(CNC(C(CCC)O)C(=O)NCC(C)C)N3)N(CCC)S(C)(=O)=O" L3M InChI InChI 1.03 "InChI=1S/C34H52N4O5S/c1-6-11-31(39)32(34(41)36-22-24(3)4)35-23-29-19-26-15-10-14-25(17-26)12-8-9-13-27-18-28(33(40)37-29)21-30(20-27)38(16-7-2)44(5,42)43/h10,14-15,17-18,20-21,24,29,31-32,35,39H,6-9,11-13,16,19,22-23H2,1-5H3,(H,36,41)(H,37,40)/t29-,31-,32-/m0/s1" L3M InChIKey InChI 1.03 BUVUUWHTEARFCT-GOBOWQCMSA-N L3M SMILES_CANONICAL CACTVS 3.385 "CCC[C@H](O)[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C" L3M SMILES CACTVS 3.385 "CCC[CH](O)[CH](NC[CH]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C" L3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC[C@@H]([C@@H](C(=O)NCC(C)C)NC[C@@H]1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1)O" L3M SMILES "OpenEye OEToolkits" 2.0.7 "CCCC(C(C(=O)NCC(C)C)NCC1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1)O" # # 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 L3M "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-hydroxy-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" L3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{S})-~{N}-(2-methylpropyl)-2-[[(4~{S})-17-[methylsulfonyl(propyl)amino]-2-oxidanylidene-3-azatricyclo[13.3.1.1^{6,10}]icosa-1(19),6,8,10(20),15,17-hexaen-4-yl]methylamino]-3-oxidanyl-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 L3M "Create component" 2019-02-05 RCSB L3M "Initial release" 2019-10-09 RCSB ##