data_GHJ # _chem_comp.id GHJ _chem_comp.name "(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H53 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 2018-05-22 _chem_comp.pdbx_modified_date 2018-07-20 _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 615.825 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GHJ _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 6DHC _chem_comp.pdbx_subcomponent_list "GH7 SMC 1OL VAL IBN" _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 GHJ N41 N2 N 0 1 N N N 12.110 -23.625 67.845 -8.423 0.853 -0.431 N41 GH7 1 GHJ C01 C18 C 0 1 N N S 11.310 -23.042 65.868 -8.901 -1.072 -1.676 C01 GH7 2 GHJ O02 O1 O 0 1 N N N 12.041 -22.535 64.596 -9.148 -2.461 -1.419 O02 GH7 3 GHJ C03 C19 C 0 1 N N N 12.843 -21.346 65.066 -8.031 -3.053 -0.749 C03 GH7 4 GHJ C04 C20 C 0 1 N N N 12.498 -21.116 66.349 -6.960 -1.957 -0.568 C04 GH7 5 GHJ C05 C21 C 0 1 N N R 11.245 -22.013 66.676 -7.348 -0.920 -1.652 C05 GH7 6 GHJ C06 C22 C 0 1 N N R 11.279 -22.537 67.927 -7.146 0.496 -1.080 C06 GH7 7 GHJ C07 C23 C 0 1 N N N 11.060 -21.675 69.202 -6.030 0.494 -0.067 C07 GH7 8 GHJ O40 O6 O 0 1 N N N 9.984 -21.543 69.668 -6.286 0.426 1.116 O40 GH7 9 GHJ O42 O7 O 0 1 N N N 12.105 -24.024 66.572 -9.323 -0.303 -0.531 O42 GH7 10 GHJ N08 N3 N 0 1 N N N 12.239 -21.011 69.810 -4.748 0.568 -0.477 N SMC 11 GHJ C09 C24 C 0 1 N N R 12.058 -20.166 70.968 -3.664 0.566 0.508 CA SMC 12 GHJ C10 C1 C 0 1 N N N 12.347 -20.898 72.250 -3.310 -0.877 0.874 CB SMC 13 GHJ S11 S1 S 0 1 N N N 10.949 -22.015 72.607 -4.767 -1.696 1.578 SG SMC 14 GHJ C12 C2 C 0 1 N N N 11.651 -23.310 73.653 -4.160 -3.366 1.943 CS SMC 15 GHJ C13 C3 C 0 1 N N N 13.088 -19.052 70.767 -2.453 1.247 -0.077 C SMC 16 GHJ O39 O5 O 0 1 N N N 13.946 -18.883 71.554 -2.493 1.690 -1.205 O SMC 17 GHJ C18 C6 C 0 1 N N N 16.319 -18.731 68.030 0.945 3.763 -2.060 C1 1OL 18 GHJ C19 C26 C 0 1 N N N 14.979 -18.677 65.856 1.113 5.551 -0.323 C2 1OL 19 GHJ C17 C25 C 0 1 N N N 14.897 -18.555 67.397 1.064 4.040 -0.560 C3 1OL 20 GHJ C16 C5 C 0 1 N N N 14.234 -17.192 67.793 -0.146 3.449 0.166 C4 1OL 21 GHJ N14 N1 N 0 1 N N N 12.969 -18.198 69.537 -1.327 1.363 0.654 N 1OL 22 GHJ C15 C4 C 0 1 N N S 13.956 -17.150 69.299 -0.116 1.924 0.049 C5 1OL 23 GHJ C20 C27 C 0 1 N N S 13.475 -15.793 69.757 1.116 1.381 0.776 C6 1OL 24 GHJ O21 O2 O 0 1 N N N 12.415 -15.370 68.981 1.057 1.752 2.155 O1 1OL 25 GHJ C22 C7 C 0 1 N N N 13.033 -15.871 71.247 1.146 -0.145 0.659 C7 1OL 26 GHJ C23 C8 C 0 1 N N R 13.055 -14.461 71.859 2.438 -0.678 1.281 CA 1OL 27 GHJ C38 C17 C 0 1 N N N 11.964 -14.305 72.883 2.398 -2.207 1.306 C9 1OL 28 GHJ C24 C9 C 0 1 N N N 14.415 -14.228 72.543 3.617 -0.220 0.461 C 1OL 29 GHJ O37 O4 O 0 1 N N N 14.939 -15.113 73.152 3.441 0.467 -0.523 O 1OL 30 GHJ N25 N4 N 0 1 N N N 15.053 -12.894 72.435 4.866 -0.572 0.822 N VAL 31 GHJ C26 C10 C 0 1 N N S 16.291 -12.685 73.079 6.012 -0.126 0.026 CA VAL 32 GHJ C27 C11 C 0 1 N N N 16.079 -12.839 74.594 7.160 -1.083 0.218 C VAL 33 GHJ O33 O3 O 0 1 N N N 14.986 -12.786 75.057 7.153 -1.860 1.149 O VAL 34 GHJ C34 C14 C 0 1 N N N 16.854 -11.244 72.958 6.434 1.273 0.477 CB VAL 35 GHJ C35 C15 C 0 1 N N N 18.351 -11.291 72.549 5.309 2.266 0.178 CG1 VAL 36 GHJ C36 C16 C 0 1 N N N 15.992 -10.319 72.095 6.716 1.261 1.981 CG2 VAL 37 GHJ C32 C13 C 0 1 N N N 17.839 -14.658 78.846 11.473 -2.812 -1.416 C4 IBN 38 GHJ C30 C28 C 0 1 N N N 17.841 -14.448 77.291 10.303 -1.847 -1.618 C2 IBN 39 GHJ C31 C29 C 0 1 N N N 17.208 -15.641 76.552 9.670 -2.092 -2.989 C3 IBN 40 GHJ C29 C12 C 0 1 N N N 17.144 -13.165 76.906 9.258 -2.077 -0.524 C1 IBN 41 GHJ N28 N5 N 0 1 N N N 17.264 -13.014 75.427 8.196 -1.075 -0.646 N IBN 42 GHJ H1 H32 H 0 1 N N N 11.775 -24.359 68.436 -8.833 1.668 -0.862 H1 GH7 43 GHJ H011 H33 H 0 0 N N N 10.326 -23.449 65.593 -9.347 -0.721 -2.606 H011 GH7 44 GHJ H031 H35 H 0 0 N N N 12.609 -20.466 64.449 -8.341 -3.430 0.225 H031 GH7 45 GHJ H032 H34 H 0 0 N N N 13.919 -21.566 64.998 -7.628 -3.867 -1.351 H032 GH7 46 GHJ H042 H37 H 0 0 N N N 12.244 -20.054 66.484 -7.021 -1.517 0.427 H042 GH7 47 GHJ H041 H36 H 0 0 N N N 13.333 -21.381 67.015 -5.963 -2.356 -0.755 H041 GH7 48 GHJ H051 H38 H 0 0 N N N 10.337 -21.413 66.515 -6.869 -1.091 -2.616 H051 GH7 49 GHJ H2 H39 H 0 1 N N N 10.310 -23.058 67.926 -6.924 1.198 -1.884 H2 GH7 50 GHJ H081 H40 H 0 0 N N N 13.151 -21.147 69.422 -4.544 0.622 -1.423 H SMC 51 GHJ H091 H41 H 0 0 N N N 11.045 -19.739 70.993 -3.984 1.100 1.403 HA SMC 52 GHJ H101 H2 H 0 0 N N N 12.464 -20.176 73.071 -2.990 -1.411 -0.020 HB2 SMC 53 GHJ H102 H1 H 0 0 N N N 13.272 -21.484 72.142 -2.503 -0.878 1.607 HB3 SMC 54 GHJ H121 H3 H 0 0 N N N 10.866 -24.034 73.917 -3.818 -3.838 1.021 HCS1 SMC 55 GHJ H122 H5 H 0 0 N N N 12.058 -22.860 74.570 -3.331 -3.305 2.649 HCS2 SMC 56 GHJ H123 H4 H 0 0 N N N 12.456 -23.825 73.108 -4.965 -3.959 2.378 HCS3 SMC 57 GHJ H181 H12 H 0 0 N N N 16.992 -17.952 67.642 1.824 4.152 -2.572 H1 1OL 58 GHJ H182 H10 H 0 0 N N N 16.247 -18.642 69.124 0.873 2.688 -2.226 H20 1OL 59 GHJ H183 H11 H 0 0 N N N 16.717 -19.723 67.768 0.052 4.251 -2.450 H3 1OL 60 GHJ H191 H44 H 0 0 N N N 13.966 -18.630 65.430 1.975 5.972 -0.840 H4 1OL 61 GHJ H192 H45 H 0 0 N N N 15.584 -17.851 65.455 0.200 6.008 -0.706 H5 1OL 62 GHJ H193 H43 H 0 0 N N N 15.446 -19.636 65.588 1.198 5.749 0.746 H6 1OL 63 GHJ H171 H42 H 0 0 N N N 14.256 -19.366 67.772 1.976 3.583 -0.177 H7 1OL 64 GHJ H161 H8 H 0 0 N N N 14.913 -16.368 67.527 -0.113 3.733 1.218 H8 1OL 65 GHJ H162 H9 H 0 0 N N N 13.286 -17.078 67.246 -1.062 3.830 -0.285 H9 1OL 66 GHJ H141 H6 H 0 0 N N N 12.222 -18.346 68.889 -1.318 1.076 1.580 H10 1OL 67 GHJ H151 H7 H 0 0 N N N 14.886 -17.395 69.833 -0.071 1.641 -1.003 H11 1OL 68 GHJ H201 H46 H 0 0 N N N 14.311 -15.082 69.686 2.017 1.798 0.326 H12 1OL 69 GHJ H211 H47 H 0 0 N N N 12.124 -14.517 69.280 0.279 1.414 2.620 H13 1OL 70 GHJ H221 H14 H 0 0 N N N 13.724 -16.523 71.801 0.289 -0.566 1.184 H14 1OL 71 GHJ H222 H13 H 0 0 N N N 12.014 -16.281 71.307 1.104 -0.429 -0.392 H15 1OL 72 GHJ H231 H15 H 0 0 N N N 12.921 -13.717 71.060 2.535 -0.301 2.299 H16 1OL 73 GHJ H381 H30 H 0 0 N N N 10.987 -14.469 72.405 3.278 -2.585 1.828 H17 1OL 74 GHJ H382 H29 H 0 0 N N N 12.000 -13.290 73.306 1.498 -2.539 1.824 H18 1OL 75 GHJ H383 H31 H 0 0 N N N 12.107 -15.042 73.687 2.391 -2.587 0.284 H19 1OL 76 GHJ H251 H48 H 0 0 N N N 14.616 -12.159 71.917 5.007 -1.121 1.610 H VAL 77 GHJ H261 H16 H 0 0 N N N 17.049 -13.404 72.737 5.734 -0.099 -1.028 HA VAL 78 GHJ H341 H22 H 0 0 N N N 16.831 -10.824 73.974 7.334 1.572 -0.059 HB VAL 79 GHJ H351 H23 H 0 0 N N N 18.893 -11.976 73.218 4.408 1.967 0.715 HG11 VAL 80 GHJ H352 H24 H 0 0 N N N 18.437 -11.647 71.512 5.609 3.264 0.500 HG12 VAL 81 GHJ H353 H25 H 0 0 N N N 18.784 -10.283 72.627 5.108 2.276 -0.893 HG13 VAL 82 GHJ H361 H26 H 0 0 N N N 14.952 -10.347 72.453 5.798 1.032 2.521 HG21 VAL 83 GHJ H362 H27 H 0 0 N N N 16.376 -9.291 72.164 7.467 0.502 2.203 HG22 VAL 84 GHJ H363 H28 H 0 0 N N N 16.029 -10.655 71.048 7.086 2.239 2.290 HG23 VAL 85 GHJ H321 H21 H 0 0 N N N 18.414 -15.562 79.094 11.924 -2.637 -0.440 H41 IBN 86 GHJ H322 H20 H 0 0 N N N 16.804 -14.773 79.199 11.110 -3.839 -1.470 H42 IBN 87 GHJ H323 H19 H 0 0 N N N 18.298 -13.786 79.335 12.217 -2.648 -2.195 H43 IBN 88 GHJ H301 H50 H 0 0 N N N 18.891 -14.375 76.971 10.665 -0.820 -1.563 H2 IBN 89 GHJ H311 H52 H 0 0 N N N 16.144 -15.715 76.820 9.307 -3.119 -3.043 H31 IBN 90 GHJ H312 H51 H 0 0 N N N 17.725 -16.568 76.841 8.836 -1.405 -3.132 H32 IBN 91 GHJ H313 H53 H 0 0 N N N 17.303 -15.492 75.466 10.414 -1.928 -3.767 H33 IBN 92 GHJ H291 H18 H 0 0 N N N 16.083 -13.213 77.193 8.831 -3.074 -0.634 H11 IBN 93 GHJ H292 H17 H 0 0 N N N 17.622 -12.312 77.410 9.730 -1.989 0.454 H12 IBN 94 GHJ H281 H49 H 0 0 N N N 18.168 -13.033 75.001 8.237 -0.407 -1.347 HN2 IBN 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 GHJ O02 C03 SING N N 1 GHJ O02 C01 SING N N 2 GHJ C03 C04 SING N N 3 GHJ C19 C17 SING N N 4 GHJ C01 O42 SING N N 5 GHJ C01 C05 SING N N 6 GHJ C04 C05 SING N N 7 GHJ O42 N41 SING N N 8 GHJ C05 C06 SING N N 9 GHJ C17 C16 SING N N 10 GHJ C17 C18 SING N N 11 GHJ C16 C15 SING N N 12 GHJ N41 C06 SING N N 13 GHJ C06 C07 SING N N 14 GHJ O21 C20 SING N N 15 GHJ C07 O40 DOUB N N 16 GHJ C07 N08 SING N N 17 GHJ C15 N14 SING N N 18 GHJ C15 C20 SING N N 19 GHJ N14 C13 SING N N 20 GHJ C20 C22 SING N N 21 GHJ N08 C09 SING N N 22 GHJ C13 C09 SING N N 23 GHJ C13 O39 DOUB N N 24 GHJ C09 C10 SING N N 25 GHJ C22 C23 SING N N 26 GHJ C23 C24 SING N N 27 GHJ C23 C38 SING N N 28 GHJ C36 C34 SING N N 29 GHJ C10 S11 SING N N 30 GHJ N25 C24 SING N N 31 GHJ N25 C26 SING N N 32 GHJ C24 O37 DOUB N N 33 GHJ C35 C34 SING N N 34 GHJ S11 C12 SING N N 35 GHJ C34 C26 SING N N 36 GHJ C26 C27 SING N N 37 GHJ C27 O33 DOUB N N 38 GHJ C27 N28 SING N N 39 GHJ N28 C29 SING N N 40 GHJ C31 C30 SING N N 41 GHJ C29 C30 SING N N 42 GHJ C30 C32 SING N N 43 GHJ C10 H102 SING N N 44 GHJ C10 H101 SING N N 45 GHJ C12 H121 SING N N 46 GHJ C12 H123 SING N N 47 GHJ C12 H122 SING N N 48 GHJ N14 H141 SING N N 49 GHJ C15 H151 SING N N 50 GHJ C16 H161 SING N N 51 GHJ C16 H162 SING N N 52 GHJ C18 H182 SING N N 53 GHJ C18 H183 SING N N 54 GHJ C18 H181 SING N N 55 GHJ C22 H222 SING N N 56 GHJ C22 H221 SING N N 57 GHJ C23 H231 SING N N 58 GHJ C26 H261 SING N N 59 GHJ C29 H292 SING N N 60 GHJ C29 H291 SING N N 61 GHJ C32 H323 SING N N 62 GHJ C32 H322 SING N N 63 GHJ C32 H321 SING N N 64 GHJ C34 H341 SING N N 65 GHJ C35 H351 SING N N 66 GHJ C35 H352 SING N N 67 GHJ C35 H353 SING N N 68 GHJ C36 H361 SING N N 69 GHJ C36 H362 SING N N 70 GHJ C36 H363 SING N N 71 GHJ C38 H382 SING N N 72 GHJ C38 H381 SING N N 73 GHJ C38 H383 SING N N 74 GHJ N41 H1 SING N N 75 GHJ C01 H011 SING N N 76 GHJ C03 H032 SING N N 77 GHJ C03 H031 SING N N 78 GHJ C04 H041 SING N N 79 GHJ C04 H042 SING N N 80 GHJ C05 H051 SING N N 81 GHJ C06 H2 SING N N 82 GHJ N08 H081 SING N N 83 GHJ C09 H091 SING N N 84 GHJ C17 H171 SING N N 85 GHJ C19 H193 SING N N 86 GHJ C19 H191 SING N N 87 GHJ C19 H192 SING N N 88 GHJ C20 H201 SING N N 89 GHJ O21 H211 SING N N 90 GHJ N25 H251 SING N N 91 GHJ N28 H281 SING N N 92 GHJ C30 H301 SING N N 93 GHJ C31 H312 SING N N 94 GHJ C31 H311 SING N N 95 GHJ C31 H313 SING N N 96 # 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 GHJ SMILES ACDLabs 12.01 "N1C(C2C(O1)OCC2)C(=O)NC(CSC)C(=O)NC(CC(C)C)C(CC(C(=O)NC(C(=O)NCC(C)C)C(C)C)C)O" GHJ InChI InChI 1.03 "InChI=1S/C29H53N5O7S/c1-15(2)11-20(22(35)12-18(7)25(36)33-23(17(5)6)27(38)30-13-16(3)4)31-26(37)21(14-42-8)32-28(39)24-19-9-10-40-29(19)41-34-24/h15-24,29,34-35H,9-14H2,1-8H3,(H,30,38)(H,31,37)(H,32,39)(H,33,36)/t18-,19-,20+,21+,22+,23+,24-,29+/m1/s1" GHJ InChIKey InChI 1.03 FHZUZMVZKPPWHG-VRUQXOILSA-N GHJ SMILES_CANONICAL CACTVS 3.385 "CSC[C@H](NC(=O)[C@@H]1NO[C@@H]2OCC[C@H]12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C" GHJ SMILES CACTVS 3.385 "CSC[CH](NC(=O)[CH]1NO[CH]2OCC[CH]12)C(=O)N[CH](CC(C)C)[CH](O)C[CH](C)C(=O)N[CH](C(C)C)C(=O)NCC(C)C" GHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CSC)NC(=O)[C@H]1[C@H]2CCO[C@H]2ON1)O)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C" GHJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(CC(C)C(=O)NC(C(C)C)C(=O)NCC(C)C)O)NC(=O)C(CSC)NC(=O)C1C2CCOC2ON1" # 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 GHJ "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide" GHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(3~{R},3~{a}~{R},6~{a}~{S})-~{N}-[(2~{R})-1-[[(4~{S},5~{S},7~{R})-2,7-dimethyl-8-[[(2~{S})-3-methyl-1-(2-methylpropylamino)-1-oxidanylidene-butan-2-yl]amino]-5-oxidanyl-8-oxidanylidene-octan-4-yl]amino]-3-methylsulfanyl-1-oxidanylidene-propan-2-yl]-2,3,3~{a},4,5,6~{a}-hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GHJ "Create component" 2018-05-22 RCSB GHJ "Initial release" 2018-07-25 RCSB #