data_0GH # _chem_comp.id 0GH _chem_comp.name "N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H47 N5 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-10 _chem_comp.pdbx_modified_date 2012-10-05 _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 665.843 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GH _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 4GID _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 0GH CBK CBK C 0 1 N N N 49.537 -2.555 8.271 9.055 1.037 -3.734 CBK DRG 1 0GH CBL CBL C 0 1 N N N 48.944 -3.578 9.239 8.385 1.010 -2.358 CBL DRG 2 0GH CBM CBM C 0 1 N N N 50.068 -4.459 9.792 8.824 2.234 -1.553 CBM DRG 3 0GH CBN CBN C 0 1 N N N 48.182 -2.849 10.347 6.865 1.031 -2.531 CBN DRG 4 0GH NBO NBO N 0 1 N N N 47.110 -2.011 9.782 6.223 0.884 -1.222 NBO DRG 5 0GH CBP CBP C 0 1 N N N 45.826 -2.355 10.413 4.878 0.875 -1.129 CBP DRG 6 0GH OBV OBV O 0 1 N N N 45.802 -2.895 11.522 4.200 1.082 -2.113 OBV DRG 7 0GH CBG CBG C 0 1 N N S 44.679 -1.443 9.943 4.217 0.608 0.199 CBG DRG 8 0GH CBH CBH C 0 1 N N R 44.778 -0.093 10.669 4.140 -0.902 0.435 CBH DRG 9 0GH CBJ CBJ C 0 1 N N N 44.137 -0.134 12.057 3.278 -1.545 -0.653 CBJ DRG 10 0GH OBI OBI O 0 1 N N N 46.119 0.411 10.699 5.455 -1.459 0.392 OBI DRG 11 0GH NBF NBF N 0 1 N N N 43.335 -2.022 10.097 2.861 1.173 0.193 NBF DRG 12 0GH CAX CAX C 0 1 N N N 43.190 -3.213 9.245 2.579 1.877 1.451 CAX DRG 13 0GH CAW CAW C 0 1 N N S 42.596 -4.415 9.986 1.215 2.563 1.357 CAW DRG 14 0GH CAY CAY C 0 1 N N N 42.416 -5.596 9.026 0.866 3.192 2.707 CAY DRG 15 0GH CAZ CAZ C 0 1 Y N N 41.714 -6.648 9.612 -0.418 3.971 2.581 CAZ DRG 16 0GH CBA CBA C 0 1 Y N N 40.702 -7.296 8.911 -0.384 5.306 2.223 CBA DRG 17 0GH CBB CBB C 0 1 Y N N 39.955 -8.305 9.512 -1.562 6.020 2.108 CBB DRG 18 0GH CBC CBC C 0 1 Y N N 40.210 -8.671 10.829 -2.773 5.400 2.350 CBC DRG 19 0GH CBD CBD C 0 1 Y N N 41.218 -8.021 11.533 -2.807 4.065 2.707 CBD DRG 20 0GH CBE CBE C 0 1 Y N N 41.972 -7.022 10.927 -1.630 3.349 2.819 CBE DRG 21 0GH NAV NAV N 0 1 N N N 41.308 -4.117 10.629 0.195 1.574 1.000 NAV DRG 22 0GH CAT CAT C 0 1 N N N 41.257 -3.741 11.915 -0.936 1.966 0.380 CAT DRG 23 0GH OAU OAU O 0 1 N N N 42.268 -3.563 12.592 -1.109 3.139 0.116 OAU DRG 24 0GH CAP CAP C 0 1 Y N N 39.977 -3.554 12.431 -1.965 0.967 0.020 CAP DRG 25 0GH CAQ CAQ C 0 1 Y N N 38.982 -4.440 12.033 -1.770 -0.377 0.327 CAQ DRG 26 0GH CAO CAO C 0 1 Y N N 39.737 -2.701 13.506 -3.137 1.372 -0.623 CAO DRG 27 0GH CAN CAN C 0 1 Y N N 38.508 -2.697 14.165 -4.103 0.436 -0.960 CAN DRG 28 0GH NAE NAE N 0 1 N N N 38.332 -2.031 15.309 -5.275 0.844 -1.603 NAE DRG 29 0GH CBT CBT C 0 1 N N N 39.484 -1.198 15.685 -5.755 2.219 -1.446 CBT DRG 30 0GH SAB SAB S 0 1 N N N 36.931 -1.184 15.461 -6.120 -0.226 -2.543 SAB DRG 31 0GH OAC OAC O 0 1 N N N 37.220 0.231 15.963 -6.808 0.595 -3.477 OAC DRG 32 0GH OAD OAD O 0 1 N N N 36.190 -1.102 14.124 -5.142 -1.163 -2.973 OAD DRG 33 0GH CAA CAA C 0 1 N N N 35.886 -2.018 16.638 -7.290 -1.007 -1.398 CAA DRG 34 0GH CAS CAS C 0 1 Y N N 37.545 -3.622 13.775 -3.909 -0.905 -0.661 CAS DRG 35 0GH CAR CAR C 0 1 Y N N 37.767 -4.486 12.707 -2.743 -1.315 -0.014 CAR DRG 36 0GH CAL CAL C 0 1 N N N 36.729 -5.276 12.227 -2.540 -2.744 0.310 CAL DRG 37 0GH OAM OAM O 0 1 N N N 35.977 -5.860 13.006 -3.388 -3.561 0.013 OAM DRG 38 0GH NBQ NBQ N 0 1 N N N 36.709 -5.492 10.904 -1.413 -3.139 0.936 NBQ DRG 39 0GH CBR CBR C 0 1 N N R 35.656 -6.318 10.294 -1.212 -4.554 1.257 CBR DRG 40 0GH CBS CBS C 0 1 N N N 36.284 -7.487 9.532 -1.890 -4.876 2.590 CBS DRG 41 0GH CAI CAI C 0 1 Y N N 34.831 -5.573 9.454 0.264 -4.840 1.362 CAI DRG 42 0GH CAH CAH C 0 1 Y N N 33.470 -5.497 9.724 0.778 -6.017 0.851 CAH DRG 43 0GH CAG CAG C 0 1 Y N N 32.649 -4.640 8.994 2.132 -6.280 0.948 CAG DRG 44 0GH CAF CAF C 0 1 Y N N 33.190 -3.850 7.986 2.971 -5.366 1.556 CAF DRG 45 0GH CAK CAK C 0 1 Y N N 34.552 -3.928 7.707 2.457 -4.189 2.068 CAK DRG 46 0GH CAJ CAJ C 0 1 Y N N 35.366 -4.793 8.432 1.105 -3.924 1.966 CAJ DRG 47 0GH H1 H1 H 0 1 N N N 48.733 -1.919 7.871 10.138 1.023 -3.611 H1 DRG 48 0GH H2 H2 H 0 1 N N N 50.269 -1.929 8.802 8.742 0.165 -4.308 H2 DRG 49 0GH H3 H3 H 0 1 N N N 50.036 -3.080 7.443 8.762 1.944 -4.263 H3 DRG 50 0GH H4 H4 H 0 1 N N N 48.237 -4.216 8.688 8.678 0.103 -1.830 H4 DRG 51 0GH H5 H5 H 0 1 N N N 49.646 -5.197 10.490 8.346 2.215 -0.573 H5 DRG 52 0GH H6 H6 H 0 1 N N N 50.566 -4.982 8.962 9.907 2.220 -1.430 H6 DRG 53 0GH H7 H7 H 0 1 N N N 50.799 -3.831 10.321 8.530 3.141 -2.082 H7 DRG 54 0GH H8 H8 H 0 1 N N N 47.739 -3.591 11.028 6.563 1.977 -2.980 H8 DRG 55 0GH H9 H9 H 0 1 N N N 48.882 -2.210 10.906 6.561 0.208 -3.179 H9 DRG 56 0GH H10 H10 H 0 1 N N N 47.236 -1.314 9.076 6.765 0.794 -0.423 H10 DRG 57 0GH H11 H11 H 0 1 N N N 44.841 -1.247 8.873 4.800 1.071 0.995 H11 DRG 58 0GH H12 H12 H 0 1 N N N 44.178 0.614 10.077 3.696 -1.095 1.412 H12 DRG 59 0GH H13 H13 H 0 1 N N N 44.233 0.852 12.535 3.669 -1.275 -1.634 H13 DRG 60 0GH H14 H14 H 0 1 N N N 43.072 -0.393 11.961 3.298 -2.629 -0.539 H14 DRG 61 0GH H15 H15 H 0 1 N N N 44.645 -0.891 12.673 2.251 -1.190 -0.561 H15 DRG 62 0GH H16 H16 H 0 1 N N N 46.135 1.244 11.155 6.034 -1.157 1.105 H16 DRG 63 0GH H17 H17 H 0 1 N N N 42.651 -1.342 9.833 2.172 0.457 0.018 H17 DRG 64 0GH H19 H19 H 0 1 N N N 44.183 -3.493 8.863 2.571 1.163 2.274 H19 DRG 65 0GH H20 H20 H 0 1 N N N 42.531 -2.961 8.401 3.351 2.626 1.628 H20 DRG 66 0GH H21 H21 H 0 1 N N N 43.313 -4.719 10.763 1.251 3.340 0.592 H21 DRG 67 0GH H22 H22 H 0 1 N N N 43.409 -5.959 8.721 0.743 2.407 3.453 H22 DRG 68 0GH H23 H23 H 0 1 N N N 41.863 -5.251 8.140 1.669 3.862 3.014 H23 DRG 69 0GH H24 H24 H 0 1 N N N 40.494 -7.013 7.890 0.562 5.791 2.034 H24 DRG 70 0GH H25 H25 H 0 1 N N N 39.176 -8.804 8.955 -1.536 7.063 1.829 H25 DRG 71 0GH H26 H26 H 0 1 N N N 39.631 -9.452 11.300 -3.694 5.959 2.261 H26 DRG 72 0GH H27 H27 H 0 1 N N N 41.417 -8.294 12.559 -3.753 3.580 2.897 H27 DRG 73 0GH H28 H28 H 0 1 N N N 42.761 -6.534 11.480 -1.656 2.306 3.094 H28 DRG 74 0GH H29 H29 H 0 1 N N N 40.462 -4.195 10.102 0.333 0.637 1.211 H29 DRG 75 0GH H30 H30 H 0 1 N N N 39.154 -5.098 11.194 -0.867 -0.693 0.828 H30 DRG 76 0GH H31 H31 H 0 1 N N N 40.517 -2.030 13.835 -3.290 2.415 -0.857 H31 DRG 77 0GH H32 H32 H 0 1 N N N 39.270 -0.681 16.632 -5.325 2.846 -2.227 H32 DRG 78 0GH H33 H33 H 0 1 N N N 40.372 -1.835 15.808 -6.843 2.236 -1.525 H33 DRG 79 0GH H34 H34 H 0 1 N N N 39.672 -0.455 14.896 -5.457 2.599 -0.469 H34 DRG 80 0GH H35 H35 H 0 1 N N N 36.404 -2.086 17.606 -7.939 -0.245 -0.966 H35 DRG 81 0GH H36 H36 H 0 1 N N N 34.950 -1.453 16.762 -7.896 -1.735 -1.938 H36 DRG 82 0GH H37 H37 H 0 1 N N N 35.658 -3.030 16.273 -6.740 -1.510 -0.603 H37 DRG 83 0GH H38 H38 H 0 1 N N N 36.608 -3.670 14.311 -4.663 -1.632 -0.925 H38 DRG 84 0GH H39 H39 H 0 1 N N N 37.417 -5.087 10.326 -0.736 -2.487 1.173 H39 DRG 85 0GH H40 H40 H 0 1 N N N 35.048 -6.746 11.105 -1.646 -5.171 0.470 H40 DRG 86 0GH H41 H41 H 0 1 N N N 36.931 -8.062 10.211 -1.456 -4.260 3.377 H41 DRG 87 0GH H42 H42 H 0 1 N N N 35.489 -8.140 9.142 -2.957 -4.669 2.514 H42 DRG 88 0GH H43 H43 H 0 1 N N N 36.884 -7.099 8.695 -1.740 -5.929 2.829 H43 DRG 89 0GH H44 H44 H 0 1 N N N 33.045 -6.108 10.507 0.122 -6.731 0.375 H44 DRG 90 0GH H45 H45 H 0 1 N N N 31.592 -4.589 9.211 2.533 -7.199 0.548 H45 DRG 91 0GH H46 H46 H 0 1 N N N 32.558 -3.180 7.423 4.029 -5.571 1.633 H46 DRG 92 0GH H47 H47 H 0 1 N N N 34.978 -3.316 6.926 3.113 -3.475 2.544 H47 DRG 93 0GH H48 H48 H 0 1 N N N 36.419 -4.860 8.201 0.703 -3.004 2.366 H48 DRG 94 # 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 0GH CAK CAF DOUB Y N 1 0GH CAK CAJ SING Y N 2 0GH CAF CAG SING Y N 3 0GH CBK CBL SING N N 4 0GH CAJ CAI DOUB Y N 5 0GH CBA CBB DOUB Y N 6 0GH CBA CAZ SING Y N 7 0GH CAG CAH DOUB Y N 8 0GH CAY CAZ SING N N 9 0GH CAY CAW SING N N 10 0GH CBL CBM SING N N 11 0GH CBL CBN SING N N 12 0GH CAX CAW SING N N 13 0GH CAX NBF SING N N 14 0GH CAI CAH SING Y N 15 0GH CAI CBR SING N N 16 0GH CBB CBC SING Y N 17 0GH CBS CBR SING N N 18 0GH CAZ CBE DOUB Y N 19 0GH NBO CBN SING N N 20 0GH NBO CBP SING N N 21 0GH CBG NBF SING N N 22 0GH CBG CBP SING N N 23 0GH CBG CBH SING N N 24 0GH CAW NAV SING N N 25 0GH CBR NBQ SING N N 26 0GH CBP OBV DOUB N N 27 0GH NAV CAT SING N N 28 0GH CBH OBI SING N N 29 0GH CBH CBJ SING N N 30 0GH CBC CBD DOUB Y N 31 0GH NBQ CAL SING N N 32 0GH CBE CBD SING Y N 33 0GH CAT CAP SING N N 34 0GH CAT OAU DOUB N N 35 0GH CAQ CAP DOUB Y N 36 0GH CAQ CAR SING Y N 37 0GH CAL CAR SING N N 38 0GH CAL OAM DOUB N N 39 0GH CAP CAO SING Y N 40 0GH CAR CAS DOUB Y N 41 0GH CAO CAN DOUB Y N 42 0GH CAS CAN SING Y N 43 0GH OAD SAB DOUB N N 44 0GH CAN NAE SING N N 45 0GH NAE SAB SING N N 46 0GH NAE CBT SING N N 47 0GH SAB OAC DOUB N N 48 0GH SAB CAA SING N N 49 0GH CBK H1 SING N N 50 0GH CBK H2 SING N N 51 0GH CBK H3 SING N N 52 0GH CBL H4 SING N N 53 0GH CBM H5 SING N N 54 0GH CBM H6 SING N N 55 0GH CBM H7 SING N N 56 0GH CBN H8 SING N N 57 0GH CBN H9 SING N N 58 0GH NBO H10 SING N N 59 0GH CBG H11 SING N N 60 0GH CBH H12 SING N N 61 0GH CBJ H13 SING N N 62 0GH CBJ H14 SING N N 63 0GH CBJ H15 SING N N 64 0GH OBI H16 SING N N 65 0GH NBF H17 SING N N 66 0GH CAX H19 SING N N 67 0GH CAX H20 SING N N 68 0GH CAW H21 SING N N 69 0GH CAY H22 SING N N 70 0GH CAY H23 SING N N 71 0GH CBA H24 SING N N 72 0GH CBB H25 SING N N 73 0GH CBC H26 SING N N 74 0GH CBD H27 SING N N 75 0GH CBE H28 SING N N 76 0GH NAV H29 SING N N 77 0GH CAQ H30 SING N N 78 0GH CAO H31 SING N N 79 0GH CBT H32 SING N N 80 0GH CBT H33 SING N N 81 0GH CBT H34 SING N N 82 0GH CAA H35 SING N N 83 0GH CAA H36 SING N N 84 0GH CAA H37 SING N N 85 0GH CAS H38 SING N N 86 0GH NBQ H39 SING N N 87 0GH CBR H40 SING N N 88 0GH CBS H41 SING N N 89 0GH CBS H42 SING N N 90 0GH CBS H43 SING N N 91 0GH CAH H44 SING N N 92 0GH CAG H45 SING N N 93 0GH CAF H46 SING N N 94 0GH CAK H47 SING N N 95 0GH CAJ H48 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 0GH SMILES ACDLabs 12.01 "O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C" 0GH InChI InChI 1.03 ;InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1 ; 0GH InChIKey InChI 1.03 UZFAOTIMARRSKT-TYUOOWEOSA-N 0GH SMILES_CANONICAL CACTVS 3.370 "CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[C@H](C)c3ccccc3)N(C)[S](C)(=O)=O)[C@@H](C)O" 0GH SMILES CACTVS 3.370 "CC(C)CNC(=O)[CH](NC[CH](Cc1ccccc1)NC(=O)c2cc(cc(c2)C(=O)N[CH](C)c3ccccc3)N(C)[S](C)(=O)=O)[CH](C)O" 0GH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@H](c1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)CN[C@@H]([C@@H](C)O)C(=O)NCC(C)C" 0GH SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CNC(=O)C(C(C)O)NCC(Cc1ccccc1)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(C)c3ccccc3" # 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 0GH "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" 0GH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[methyl(methylsulfonyl)amino]-N1-[(2S)-1-[[(2S,3R)-1-(2-methylpropylamino)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]-N3-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0GH "Create component" 2012-08-10 RCSB 0GH "Initial release" 2012-10-05 RCSB #