data_7LG # _chem_comp.id 7LG _chem_comp.name "(2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[hexyl-[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-methyl-pentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C43 H66 F N5 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-18 _chem_comp.pdbx_modified_date 2017-11-17 _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 816.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7LG _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 5H74 _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 7LG CBI C1 C 0 1 N N N 108.848 41.630 204.396 -9.330 -0.063 -1.852 CBI 7LG 1 7LG NBE N1 N 0 1 N N N 108.338 40.513 203.566 -9.389 -0.791 -0.577 NBE 7LG 2 7LG CBD C2 C 0 1 N N N 107.720 39.506 204.460 -10.414 -1.841 -0.618 CBD 7LG 3 7LG CBC C3 C 0 1 N N N 107.134 38.324 203.725 -10.549 -2.479 0.767 CBC 7LG 4 7LG CBH C4 C 0 1 N N N 107.286 38.430 202.267 -9.200 -3.072 1.183 CBH 7LG 5 7LG CBG C5 C 0 1 N N N 106.727 39.728 201.736 -8.139 -1.968 1.170 CBG 7LG 6 7LG CBF C6 C 0 1 N N R 107.324 40.937 202.567 -8.075 -1.345 -0.226 CBF 7LG 7 7LG CBJ C7 C 0 1 N N N 107.863 42.101 201.674 -7.046 -0.244 -0.238 CBJ 7LG 8 7LG OBK O1 O 0 1 N N N 109.059 42.236 201.460 -7.396 0.914 -0.147 OBK 7LG 9 7LG N N2 N 0 1 N N N 106.945 42.974 201.234 -5.737 -0.545 -0.349 N 7LG 10 7LG CA C8 C 0 1 N N S 107.294 44.159 200.437 -4.737 0.525 -0.360 CA 7LG 11 7LG CB C9 C 0 1 N N S 106.441 44.208 199.158 -4.378 0.902 1.078 CB 7LG 12 7LG CG2 C10 C 0 1 N N N 106.803 45.464 198.331 -5.643 1.327 1.826 CG2 7LG 13 7LG CG1 C11 C 0 1 N N N 106.745 42.960 198.337 -3.752 -0.304 1.781 CG1 7LG 14 7LG CD1 C12 C 0 1 N N N 105.774 42.951 197.135 -3.279 0.107 3.177 CD1 7LG 15 7LG C C13 C 0 1 N N N 107.066 45.448 201.300 -3.501 0.050 -1.079 C 7LG 16 7LG O O2 O 0 1 N N N 105.902 45.817 201.472 -3.334 -1.135 -1.280 O 7LG 17 7LG NAA N3 N 0 1 N N N 108.142 46.163 201.771 -2.581 0.941 -1.498 NAA 7LG 18 7LG CAL C14 C 0 1 N N N 109.550 45.742 201.613 -2.716 2.356 -1.143 CAL 7LG 19 7LG CAM C15 C 0 1 N N N 109.962 46.143 200.231 -1.858 2.658 0.087 CAM 7LG 20 7LG CAN C16 C 0 1 N N N 111.193 45.327 199.826 -2.112 4.095 0.545 CAN 7LG 21 7LG CAO C17 C 0 1 N N N 111.545 46.101 198.585 -1.167 4.436 1.699 CAO 7LG 22 7LG CAP C18 C 0 1 N N N 112.348 45.251 197.636 -1.510 5.824 2.246 CAP 7LG 23 7LG CAQ C19 C 0 1 N N N 111.774 45.672 196.261 -0.489 6.217 3.316 CAQ 7LG 24 7LG CAB C20 C 0 1 N N R 107.942 47.421 202.567 -1.445 0.494 -2.309 CAB 7LG 25 7LG CAJ C21 C 0 1 N N N 108.487 47.249 204.007 -1.504 1.165 -3.683 CAJ 7LG 26 7LG CAS C22 C 0 1 N N N 107.852 45.993 204.628 -0.318 0.698 -4.529 CAS 7LG 27 7LG CAR C23 C 0 1 N N N 108.198 48.464 204.902 -2.811 0.782 -4.381 CAR 7LG 28 7LG CAC C24 C 0 1 N N N 108.556 48.647 201.826 -0.138 0.877 -1.611 CAC 7LG 29 7LG CAD C25 C 0 1 N N R 107.865 48.877 200.462 0.019 0.050 -0.333 CAD 7LG 30 7LG OAK O3 O 0 1 N N N 106.457 49.098 200.700 0.286 -1.334 -0.683 OAK 7LG 31 7LG CCC C26 C 0 1 N N N 105.416 48.961 199.797 -0.681 -2.227 -0.419 CCC 7LG 32 7LG OCE O4 O 0 1 N N N 104.251 48.746 200.154 -1.686 -1.877 0.154 OCE 7LG 33 7LG CCD C27 C 0 1 N N N 105.712 49.158 198.300 -0.513 -3.665 -0.836 CCD 7LG 34 7LG CAE C28 C 0 1 Y N N 108.430 50.115 199.766 1.166 0.593 0.479 CAE 7LG 35 7LG NAI N4 N 0 1 Y N N 108.274 51.380 200.184 2.409 0.379 0.227 NAI 7LG 36 7LG SAF S1 S 0 1 Y N N 109.275 50.068 198.336 0.996 1.585 1.859 SAF 7LG 37 7LG CAG C29 C 0 1 Y N N 109.457 51.751 198.283 2.693 1.673 2.046 CAG 7LG 38 7LG CAH C30 C 0 1 Y N N 108.833 52.295 199.360 3.278 0.950 1.065 CAH 7LG 39 7LG CAT C31 C 0 1 N N N 108.810 53.621 199.659 4.738 0.811 0.928 CAT 7LG 40 7LG OBL O5 O 0 1 N N N 108.664 53.976 200.831 5.480 1.435 1.663 OBL 7LG 41 7LG NBM N5 N 0 1 N N N 109.011 54.528 198.659 5.252 -0.008 -0.011 NBM 7LG 42 7LG CBN C32 C 0 1 N N R 109.132 55.974 198.936 6.698 -0.231 -0.076 CBN 7LG 43 7LG CBP C33 C 0 1 N N N 108.056 56.800 198.255 7.360 0.927 -0.826 CBP 7LG 44 7LG CBR C34 C 0 1 N N S 106.681 56.429 198.880 8.873 0.705 -0.874 CBR 7LG 45 7LG CBS C35 C 0 1 N N N 105.554 57.131 198.093 9.430 0.680 0.551 CBS 7LG 46 7LG CBT C36 C 0 1 N N N 106.538 56.823 200.380 9.520 1.825 -1.647 CBT 7LG 47 7LG OCB O6 O 0 1 N N N 107.139 57.839 200.810 8.841 2.710 -2.112 OCB 7LG 48 7LG OCA O7 O 0 1 N N N 105.785 56.103 201.067 10.851 1.840 -1.819 OCA 7LG 49 7LG CBO C37 C 0 1 N N N 110.547 56.447 198.483 6.980 -1.543 -0.812 CBO 7LG 50 7LG CBQ C38 C 0 1 Y N N 111.536 55.577 198.990 6.409 -2.693 -0.023 CBQ 7LG 51 7LG CBU C39 C 0 1 Y N N 112.287 54.736 198.149 7.140 -3.255 1.007 CBU 7LG 52 7LG CBV C40 C 0 1 Y N N 113.255 53.866 198.670 6.618 -4.310 1.730 CBV 7LG 53 7LG CBW C41 C 0 1 Y N N 113.476 53.825 200.051 5.362 -4.805 1.423 CBW 7LG 54 7LG FBZ F1 F 0 1 N N N 114.388 53.003 200.581 4.850 -5.836 2.130 FBZ 7LG 55 7LG CBX C42 C 0 1 Y N N 112.725 54.651 200.892 4.630 -4.242 0.391 CBX 7LG 56 7LG CBY C43 C 0 1 Y N N 111.768 55.520 200.365 5.153 -3.183 -0.327 CBY 7LG 57 7LG H1 H1 H 0 1 N N N 109.591 41.247 205.111 -10.315 0.341 -2.086 H1 7LG 58 7LG H2 H2 H 0 1 N N N 109.318 42.384 203.747 -8.612 0.754 -1.771 H2 7LG 59 7LG H3 H3 H 0 1 N N N 108.013 42.089 204.946 -9.018 -0.743 -2.645 H3 7LG 60 7LG H5 H5 H 0 1 N N N 108.490 39.137 205.154 -11.369 -1.405 -0.911 H5 7LG 61 7LG H6 H6 H 0 1 N N N 106.916 39.994 205.031 -10.126 -2.603 -1.342 H6 7LG 62 7LG H7 H7 H 0 1 N N N 106.062 38.258 203.963 -10.851 -1.720 1.489 H7 7LG 63 7LG H8 H8 H 0 1 N N N 107.642 37.410 204.066 -11.299 -3.268 0.733 H8 7LG 64 7LG H9 H9 H 0 1 N N N 106.754 37.593 201.792 -9.279 -3.489 2.187 H9 7LG 65 7LG H10 H10 H 0 1 N N N 108.355 38.374 202.016 -8.916 -3.859 0.483 H10 7LG 66 7LG H11 H11 H 0 1 N N N 107.002 39.840 200.677 -8.403 -1.201 1.899 H11 7LG 67 7LG H12 H12 H 0 1 N N N 105.631 39.722 201.832 -7.168 -2.393 1.424 H12 7LG 68 7LG H13 H13 H 0 1 N N N 106.478 41.357 203.132 -7.797 -2.109 -0.952 H13 7LG 69 7LG H14 H14 H 0 1 N N N 105.984 42.812 201.457 -5.457 -1.471 -0.421 H14 7LG 70 7LG H15 H15 H 0 1 N N N 108.356 44.115 200.153 -5.143 1.396 -0.874 H15 7LG 71 7LG H16 H16 H 0 1 N N N 105.374 44.233 199.423 -3.666 1.728 1.070 H16 7LG 72 7LG H17 H17 H 0 1 N N N 106.585 46.367 198.920 -6.355 0.502 1.834 H17 7LG 73 7LG H18 H18 H 0 1 N N N 107.873 45.441 198.079 -5.387 1.596 2.850 H18 7LG 74 7LG H19 H19 H 0 1 N N N 106.208 45.478 197.406 -6.089 2.187 1.325 H19 7LG 75 7LG H20 H20 H 0 1 N N N 106.593 42.060 198.951 -4.492 -1.099 1.868 H20 7LG 76 7LG H21 H21 H 0 1 N N N 107.785 42.989 197.980 -2.901 -0.662 1.200 H21 7LG 77 7LG H22 H22 H 0 1 N N N 105.964 42.061 196.516 -2.833 -0.752 3.677 H22 7LG 78 7LG H23 H23 H 0 1 N N N 104.737 42.928 197.502 -2.538 0.902 3.090 H23 7LG 79 7LG H24 H24 H 0 1 N N N 105.930 43.857 196.531 -4.129 0.465 3.757 H24 7LG 80 7LG H25 H25 H 0 1 N N N 109.636 44.652 201.734 -2.385 2.973 -1.978 H25 7LG 81 7LG H26 H26 H 0 1 N N N 110.183 46.245 202.359 -3.760 2.576 -0.921 H26 7LG 82 7LG H27 H27 H 0 1 N N N 110.208 47.215 200.215 -2.119 1.969 0.890 H27 7LG 83 7LG H28 H28 H 0 1 N N N 109.140 45.945 199.528 -0.805 2.538 -0.167 H28 7LG 84 7LG H29 H29 H 0 1 N N N 110.946 44.277 199.608 -1.933 4.778 -0.285 H29 7LG 85 7LG H30 H30 H 0 1 N N N 111.989 45.367 200.584 -3.144 4.193 0.880 H30 7LG 86 7LG H31 H31 H 0 1 N N N 112.136 46.985 198.866 -1.279 3.696 2.492 H31 7LG 87 7LG H32 H32 H 0 1 N N N 110.619 46.423 198.086 -0.138 4.431 1.340 H32 7LG 88 7LG H33 H33 H 0 1 N N N 112.187 44.179 197.825 -1.483 6.551 1.434 H33 7LG 89 7LG H34 H34 H 0 1 N N N 113.422 45.478 197.707 -2.507 5.805 2.684 H34 7LG 90 7LG H35 H35 H 0 1 N N N 112.285 45.113 195.463 -0.783 7.165 3.767 H35 7LG 91 7LG H36 H36 H 0 1 N N N 110.697 45.452 196.230 -0.452 5.445 4.084 H36 7LG 92 7LG H37 H37 H 0 1 N N N 111.932 46.750 196.112 0.495 6.322 2.858 H37 7LG 93 7LG H38 H38 H 0 1 N N N 106.860 47.600 202.647 -1.488 -0.588 -2.430 H38 7LG 94 7LG H39 H39 H 0 1 N N N 109.576 47.103 203.953 -1.461 2.247 -3.561 H39 7LG 95 7LG H40 H40 H 0 1 N N N 108.230 45.858 205.652 -0.362 -0.384 -4.651 H40 7LG 96 7LG H41 H41 H 0 1 N N N 106.758 46.110 204.654 -0.361 1.176 -5.508 H41 7LG 97 7LG H42 H42 H 0 1 N N N 108.113 45.113 204.022 0.613 0.971 -4.032 H42 7LG 98 7LG H43 H43 H 0 1 N N N 108.607 48.285 205.907 -3.656 1.114 -3.778 H43 7LG 99 7LG H44 H44 H 0 1 N N N 108.669 49.359 204.469 -2.853 1.259 -5.360 H44 7LG 100 7LG H45 H45 H 0 1 N N N 107.111 48.619 204.970 -2.854 -0.301 -4.502 H45 7LG 101 7LG H46 H46 H 0 1 N N N 109.628 48.466 201.659 0.701 0.679 -2.277 H46 7LG 102 7LG H47 H47 H 0 1 N N N 108.428 49.544 202.449 -0.159 1.937 -1.357 H47 7LG 103 7LG H48 H48 H 0 1 N N N 108.018 47.994 199.824 -0.900 0.106 0.251 H48 7LG 104 7LG H49 H49 H 0 1 N N N 104.777 49.073 197.727 -1.393 -4.235 -0.539 H49 7LG 105 7LG H50 H50 H 0 1 N N N 106.150 50.155 198.141 -0.395 -3.717 -1.918 H50 7LG 106 7LG H51 H51 H 0 1 N N N 106.421 48.388 197.962 0.370 -4.083 -0.353 H51 7LG 107 7LG H52 H52 H 0 1 N N N 109.983 52.302 197.518 3.213 2.215 2.822 H52 7LG 108 7LG H53 H53 H 0 1 N N N 109.078 54.205 197.715 4.664 -0.450 -0.643 H53 7LG 109 7LG H54 H54 H 0 1 N N N 109.055 56.135 200.021 7.103 -0.288 0.935 H54 7LG 110 7LG H55 H55 H 0 1 N N N 108.045 56.580 197.177 6.967 0.973 -1.842 H55 7LG 111 7LG H56 H56 H 0 1 N N N 108.257 57.871 198.409 7.146 1.863 -0.310 H56 7LG 112 7LG H57 H57 H 0 1 N N N 106.543 55.341 198.793 9.086 -0.245 -1.364 H57 7LG 113 7LG H58 H58 H 0 1 N N N 104.581 56.870 198.534 9.289 1.657 1.013 H58 7LG 114 7LG H59 H59 H 0 1 N N N 105.697 58.221 198.141 8.905 -0.076 1.133 H59 7LG 115 7LG H60 H60 H 0 1 N N N 105.581 56.803 197.043 10.493 0.443 0.521 H60 7LG 116 7LG H61 H61 H 0 1 N N N 105.742 56.444 201.953 11.221 2.579 -2.322 H61 7LG 117 7LG H62 H62 H 0 1 N N N 110.595 56.451 197.384 6.516 -1.513 -1.798 H62 7LG 118 7LG H63 H63 H 0 1 N N N 110.729 57.464 198.861 8.056 -1.675 -0.920 H63 7LG 119 7LG H64 H64 H 0 1 N N N 112.115 54.761 197.083 8.120 -2.869 1.246 H64 7LG 120 7LG H65 H65 H 0 1 N N N 113.827 53.231 198.009 7.190 -4.749 2.535 H65 7LG 121 7LG H66 H66 H 0 1 N N N 112.887 54.617 201.959 3.650 -4.627 0.151 H66 7LG 122 7LG H67 H67 H 0 1 N N N 111.201 56.155 201.029 4.580 -2.741 -1.130 H67 7LG 123 # 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 7LG CAQ CAP SING N N 1 7LG CD1 CG1 SING N N 2 7LG CAP CAO SING N N 3 7LG CBS CBR SING N N 4 7LG CBU CBV DOUB Y N 5 7LG CBU CBQ SING Y N 6 7LG CBP CBR SING N N 7 7LG CBP CBN SING N N 8 7LG CAG SAF SING Y N 9 7LG CAG CAH DOUB Y N 10 7LG CCD CCC SING N N 11 7LG CG2 CB SING N N 12 7LG SAF CAE SING Y N 13 7LG CG1 CB SING N N 14 7LG CBO CBN SING N N 15 7LG CBO CBQ SING N N 16 7LG CAO CAN SING N N 17 7LG NBM CBN SING N N 18 7LG NBM CAT SING N N 19 7LG CBV CBW SING Y N 20 7LG CBR CBT SING N N 21 7LG CBQ CBY DOUB Y N 22 7LG CB CA SING N N 23 7LG CAH CAT SING N N 24 7LG CAH NAI SING Y N 25 7LG CAT OBL DOUB N N 26 7LG CAE NAI DOUB Y N 27 7LG CAE CAD SING N N 28 7LG CCC OCE DOUB N N 29 7LG CCC OAK SING N N 30 7LG CAN CAM SING N N 31 7LG CBW FBZ SING N N 32 7LG CBW CBX DOUB Y N 33 7LG CAM CAL SING N N 34 7LG CBY CBX SING Y N 35 7LG CBT OCB DOUB N N 36 7LG CBT OCA SING N N 37 7LG CA N SING N N 38 7LG CA C SING N N 39 7LG CAD OAK SING N N 40 7LG CAD CAC SING N N 41 7LG N CBJ SING N N 42 7LG C O DOUB N N 43 7LG C NAA SING N N 44 7LG OBK CBJ DOUB N N 45 7LG CAL NAA SING N N 46 7LG CBJ CBF SING N N 47 7LG CBG CBH SING N N 48 7LG CBG CBF SING N N 49 7LG NAA CAB SING N N 50 7LG CAC CAB SING N N 51 7LG CBH CBC SING N N 52 7LG CAB CAJ SING N N 53 7LG CBF NBE SING N N 54 7LG NBE CBI SING N N 55 7LG NBE CBD SING N N 56 7LG CBC CBD SING N N 57 7LG CAJ CAS SING N N 58 7LG CAJ CAR SING N N 59 7LG CBI H1 SING N N 60 7LG CBI H2 SING N N 61 7LG CBI H3 SING N N 62 7LG CBD H5 SING N N 63 7LG CBD H6 SING N N 64 7LG CBC H7 SING N N 65 7LG CBC H8 SING N N 66 7LG CBH H9 SING N N 67 7LG CBH H10 SING N N 68 7LG CBG H11 SING N N 69 7LG CBG H12 SING N N 70 7LG CBF H13 SING N N 71 7LG N H14 SING N N 72 7LG CA H15 SING N N 73 7LG CB H16 SING N N 74 7LG CG2 H17 SING N N 75 7LG CG2 H18 SING N N 76 7LG CG2 H19 SING N N 77 7LG CG1 H20 SING N N 78 7LG CG1 H21 SING N N 79 7LG CD1 H22 SING N N 80 7LG CD1 H23 SING N N 81 7LG CD1 H24 SING N N 82 7LG CAL H25 SING N N 83 7LG CAL H26 SING N N 84 7LG CAM H27 SING N N 85 7LG CAM H28 SING N N 86 7LG CAN H29 SING N N 87 7LG CAN H30 SING N N 88 7LG CAO H31 SING N N 89 7LG CAO H32 SING N N 90 7LG CAP H33 SING N N 91 7LG CAP H34 SING N N 92 7LG CAQ H35 SING N N 93 7LG CAQ H36 SING N N 94 7LG CAQ H37 SING N N 95 7LG CAB H38 SING N N 96 7LG CAJ H39 SING N N 97 7LG CAS H40 SING N N 98 7LG CAS H41 SING N N 99 7LG CAS H42 SING N N 100 7LG CAR H43 SING N N 101 7LG CAR H44 SING N N 102 7LG CAR H45 SING N N 103 7LG CAC H46 SING N N 104 7LG CAC H47 SING N N 105 7LG CAD H48 SING N N 106 7LG CCD H49 SING N N 107 7LG CCD H50 SING N N 108 7LG CCD H51 SING N N 109 7LG CAG H52 SING N N 110 7LG NBM H53 SING N N 111 7LG CBN H54 SING N N 112 7LG CBP H55 SING N N 113 7LG CBP H56 SING N N 114 7LG CBR H57 SING N N 115 7LG CBS H58 SING N N 116 7LG CBS H59 SING N N 117 7LG CBS H60 SING N N 118 7LG OCA H61 SING N N 119 7LG CBO H62 SING N N 120 7LG CBO H63 SING N N 121 7LG CBU H64 SING N N 122 7LG CBV H65 SING N N 123 7LG CBX H66 SING N N 124 7LG CBY H67 SING N N 125 # 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 7LG InChI InChI 1.03 ;InChI=1S/C43H66FN5O7S/c1-9-11-12-14-22-49(42(53)38(28(5)10-2)47-40(52)35-16-13-15-21-48(35)8)36(27(3)4)25-37(56-30(7)50)41-46-34(26-57-41)39(51)45-33(23-29(6)43(54)55)24-31-17-19-32(44)20-18-31/h17-20,26-29,33,35-38H,9-16,21-25H2,1-8H3,(H,45,51)(H,47,52)(H,54,55)/t28-,29-,33+,35+,36+,37+,38-/m0/s1 ; 7LG InChIKey InChI 1.03 SCNOGNXGQISYOG-CKAAVYJWSA-N 7LG SMILES_CANONICAL CACTVS 3.385 "CCCCCCN([C@H](C[C@@H](OC(C)=O)c1scc(n1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC" 7LG SMILES CACTVS 3.385 "CCCCCCN([CH](C[CH](OC(C)=O)c1scc(n1)C(=O)N[CH](C[CH](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[CH](NC(=O)[CH]3CCCCN3C)[CH](C)CC" 7LG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCN([C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C" 7LG SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCN(C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C" # 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 7LG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},4~{R})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-3-[hexyl-[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-4-methyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-(4-fluorophenyl)-2-methyl-pentanoic 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 7LG "Create component" 2016-11-18 RCSB 7LG "Initial release" 2017-11-22 RCSB #