data_01E # _chem_comp.id 01E _chem_comp.name ;(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H44 I N5 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BILC 821" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 709.615 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01E _chem_comp.pdbx_model_coordinates_details "not provided" _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 2WPO _chem_comp.pdbx_subcomponent_list "DTG TBG ASM 0ML" _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 01E CA CA C 0 1 N N N 104.249 9.586 70.938 -8.498 -2.134 -0.656 CA DTG 1 01E CB CB C 0 1 N N N 102.934 8.864 70.589 -9.231 -3.271 0.058 CB DTG 2 01E CG1 CG1 C 0 1 N N N 101.856 9.169 71.629 -9.084 -3.101 1.571 CG1 DTG 3 01E CG2 CG2 C 0 1 N N N 102.455 9.293 69.199 -10.714 -3.237 -0.317 CG2 DTG 4 01E CG3 CG3 C 0 1 N N N 103.176 7.394 70.599 -8.629 -4.612 -0.366 CG3 DTG 5 01E C C C 0 1 N N N 104.006 11.092 70.965 -7.038 -2.167 -0.287 C DTG 6 01E O O O 0 1 N N N 103.390 11.610 71.912 -6.624 -3.017 0.473 O DTG 7 01E N N N 0 1 N N N 104.520 11.795 69.954 -6.192 -1.253 -0.801 N TBG 8 01E CA1 CA1 C 0 1 N N S 104.342 13.242 69.852 -4.772 -1.286 -0.442 CA TBG 9 01E CB1 CB1 C 0 1 N N N 105.698 13.968 69.662 -4.036 -2.266 -1.357 CB TBG 10 01E CG11 CG11 C 0 0 N N N 106.431 13.390 68.467 -4.083 -1.752 -2.798 CG1 TBG 11 01E CG21 CG21 C 0 0 N N N 105.474 15.467 69.481 -2.579 -2.389 -0.907 CG2 TBG 12 01E CG31 CG31 C 0 0 N N N 106.547 13.772 70.878 -4.710 -3.637 -1.283 CG3 TBG 13 01E C1 C1 C 0 1 N N N 103.350 13.572 68.728 -4.181 0.092 -0.602 C TBG 14 01E O1 O1 O 0 1 N N N 103.469 13.076 67.600 -4.791 0.946 -1.210 O TBG 15 01E N1 N1 N 0 1 N N N 102.357 14.390 69.064 -2.976 0.374 -0.070 N ASM 16 01E CA2 CA2 C 0 1 N N S 101.298 14.808 68.151 -2.355 1.679 -0.313 CA ASM 17 01E CB2 CB2 C 0 1 N N N 99.970 14.404 68.762 -2.224 2.436 1.010 CB ASM 18 01E CG CG C 0 1 N N N 99.909 12.937 69.073 -3.597 2.753 1.545 CG ASM 19 01E OD1 OD1 O 0 1 N N N 100.875 12.217 68.830 -4.579 2.375 0.951 OD1 ASM 20 01E ND2 ND2 N 0 1 Y N N 98.776 12.471 69.605 -3.730 3.457 2.687 ND2 ASM 21 01E CE1 CE1 C 0 1 Y N N 97.707 13.321 70.029 -4.916 3.809 3.277 CE1 ASM 22 01E CH1 CH1 C 0 1 Y N N 96.757 12.349 70.685 -4.637 4.503 4.396 CH1 ASM 23 01E CE2 CE2 C 0 1 Y N N 98.598 11.052 69.753 -2.701 3.936 3.456 CE2 ASM 24 01E CH2 CH2 C 0 1 Y N N 97.315 10.968 70.529 -3.232 4.587 4.508 CH2 ASM 25 01E C2 C2 C 0 1 N N N 101.281 16.327 67.874 -0.988 1.480 -0.915 C ASM 26 01E O2 O2 O 0 1 N N N 101.222 17.148 68.799 -0.573 0.359 -1.121 O ASM 27 01E N2 N2 N 0 1 N N N 101.263 16.697 66.600 -0.226 2.548 -1.225 N 0ML 28 01E CA3 CA3 C 0 1 N N S 101.247 18.112 66.231 1.103 2.355 -1.811 C1 0ML 29 01E C3 C3 C 0 1 N N S 100.046 18.491 65.302 1.978 3.572 -1.502 C2 0ML 30 01E O3 O3 O 0 1 N N N 100.380 19.598 64.545 1.440 4.723 -2.155 O1 0ML 31 01E CB3 CB3 C 0 1 N N N 102.563 18.483 65.570 0.974 2.192 -3.326 C3 0ML 32 01E C11 C11 C 0 1 N N N 98.805 18.830 66.133 3.379 3.321 -1.996 C4 0ML 33 01E O11 O11 O 0 1 N N N 98.378 18.042 66.980 3.836 4.000 -2.891 O2 0ML 34 01E N21 N21 N 0 1 N N N 98.211 19.990 65.878 4.124 2.343 -1.444 N2 0ML 35 01E C31 C31 C 0 1 N N N 97.002 20.453 66.570 5.486 2.100 -1.926 C5 0ML 36 01E C4 C4 C 0 1 Y N N 97.338 21.470 67.637 6.097 0.961 -1.149 C6 0ML 37 01E C5 C5 C 0 1 Y N N 97.828 21.080 68.880 5.953 -0.338 -1.600 C7 0ML 38 01E C6 C6 C 0 1 Y N N 98.108 22.030 69.863 6.513 -1.382 -0.888 C8 0ML 39 01E C7 C7 C 0 1 Y N N 97.900 23.377 69.606 7.218 -1.127 0.275 C9 0ML 40 01E I7 I7 I 0 1 N N N 98.365 24.839 71.076 8.067 -2.709 1.354 I1 0ML 41 01E C8 C8 C 0 1 Y N N 97.411 23.768 68.373 7.361 0.173 0.725 C10 0ML 42 01E C9 C9 C 0 1 Y N N 97.134 22.823 67.400 6.805 1.217 0.010 C11 0ML 43 01E HA1 HA1 H 0 1 N N N 104.601 9.253 71.926 -8.603 -2.255 -1.735 HA1 DTG 44 01E HA2 HA2 H 0 1 N N N 105.010 9.350 70.180 -8.928 -1.179 -0.355 HA2 DTG 45 01E H11 H11 H 0 1 N N N 100.927 8.644 71.360 -9.514 -2.146 1.873 H11 DTG 46 01E H12 H12 H 0 1 N N N 102.195 8.830 72.619 -9.607 -3.911 2.080 H12 DTG 47 01E H13 H13 H 0 1 N N N 101.670 10.253 71.657 -8.028 -3.125 1.839 H13 DTG 48 01E H21 H21 H 0 1 N N N 101.516 8.773 68.958 -10.819 -3.358 -1.396 H21 DTG 49 01E H22 H22 H 0 1 N N N 102.285 10.380 69.189 -11.237 -4.047 0.191 H22 DTG 50 01E H23 H23 H 0 1 N N N 103.220 9.034 68.452 -11.144 -2.282 -0.015 H23 DTG 51 01E H31 H31 H 0 1 N N N 102.243 6.867 70.351 -7.572 -4.636 -0.099 H31 DTG 52 01E H32 H32 H 0 1 N N N 103.947 7.144 69.855 -9.151 -5.422 0.143 H32 DTG 53 01E H33 H33 H 0 1 N N N 103.517 7.085 71.598 -8.734 -4.733 -1.444 H33 DTG 54 01E H H H 0 1 N N N 105.042 11.318 69.246 -6.523 -0.573 -1.409 H TBG 55 01E HA HA H 0 1 N N N 103.920 13.612 70.798 -4.666 -1.607 0.595 HA TBG 56 01E HG11 HG11 H 0 0 N N N 107.392 13.910 68.339 -3.603 -0.775 -2.851 HG11 TBG 57 01E HG12 HG12 H 0 0 N N N 106.614 12.318 68.633 -3.559 -2.450 -3.450 HG12 TBG 58 01E HG13 HG13 H 0 0 N N N 105.819 13.522 67.563 -5.121 -1.664 -3.118 HG13 TBG 59 01E HG21 HG21 H 0 0 N N N 106.443 15.970 69.347 -2.545 -2.762 0.116 HG21 TBG 60 01E HG22 HG22 H 0 0 N N N 104.846 15.639 68.594 -2.053 -3.082 -1.564 HG22 TBG 61 01E HG23 HG23 H 0 0 N N N 104.971 15.872 70.371 -2.101 -1.411 -0.953 HG23 TBG 62 01E HG31 HG31 H 0 0 N N N 107.509 14.288 70.741 -5.749 -3.549 -1.604 HG31 TBG 63 01E HG32 HG32 H 0 0 N N N 106.030 14.186 71.756 -4.187 -4.336 -1.936 HG32 TBG 64 01E HG33 HG33 H 0 0 N N N 106.726 12.697 71.031 -4.677 -4.003 -0.257 HG33 TBG 65 01E H1 H1 H 0 1 N N N 102.334 14.740 70.000 -2.519 -0.286 0.474 H ASM 66 01E HA3 HA3 H 0 1 N N N 101.481 14.317 67.184 -2.975 2.253 -1.001 HA ASM 67 01E HB2 HB2 H 0 1 N N N 99.830 14.966 69.697 -1.687 1.819 1.730 HB2 ASM 68 01E HB3 HB3 H 0 1 N N N 99.169 14.644 68.047 -1.676 3.364 0.845 HB3 ASM 69 01E HE1 HE1 H 0 1 N N N 97.605 14.390 69.910 -5.902 3.572 2.908 HE1 ASM 70 01E HH1 HH1 H 0 1 N N N 95.833 12.605 71.182 -5.357 4.921 5.084 HH1 ASM 71 01E HE2 HE2 H 0 1 N N N 99.227 10.250 69.397 -1.647 3.815 3.252 HE2 ASM 72 01E HH2 HH2 H 0 1 N N N 96.869 10.062 70.911 -2.682 5.079 5.296 HH2 ASM 73 01E H2 H2 H 0 1 N N N 101.260 16.000 65.883 -0.558 3.445 -1.061 H 0ML 74 01E HA4 HA4 H 0 1 N N N 101.115 18.687 67.159 1.560 1.461 -1.386 H1 0ML 75 01E HB1 HB1 H 0 1 N N N 102.548 19.548 65.294 0.516 3.086 -3.750 H3 0ML 76 01E HB21 HB21 H 0 0 N N N 103.390 18.298 66.271 1.962 2.048 -3.762 H4 0ML 77 01E HB31 HB31 H 0 0 N N N 102.704 17.872 64.666 0.350 1.325 -3.546 H5 0ML 78 01E HN2 HN2 H 0 1 N N N 98.609 20.581 65.176 3.758 1.800 -0.729 H6 0ML 79 01E H311 H311 H 0 0 N N N 96.327 20.917 65.836 5.457 1.843 -2.984 H7 0ML 80 01E H321 H321 H 0 0 N N N 96.510 19.590 67.043 6.087 2.998 -1.786 H8 0ML 81 01E H5 H5 H 0 1 N N N 97.993 20.033 69.086 5.404 -0.537 -2.508 H9 0ML 82 01E H6 H6 H 0 1 N N N 98.487 21.716 70.824 6.401 -2.397 -1.239 H10 0ML 83 01E H8 H8 H 0 1 N N N 97.244 24.815 68.168 7.911 0.373 1.633 H11 0ML 84 01E H9 H9 H 0 1 N N N 96.753 23.143 66.441 6.921 2.233 0.359 H12 0ML 85 01E H43 H43 H 0 1 N N N 99.827 17.630 64.653 1.997 3.741 -0.425 H14 0ML 86 01E H44 H44 H 0 1 N N N 99.651 19.828 63.981 1.393 4.643 -3.118 H15 0ML 87 # # 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 01E CA CB SING N N 1 01E CA C SING N N 2 01E CA HA1 SING N N 3 01E CA HA2 SING N N 4 01E CB CG1 SING N N 5 01E CB CG2 SING N N 6 01E CB CG3 SING N N 7 01E CG1 H11 SING N N 8 01E CG1 H12 SING N N 9 01E CG1 H13 SING N N 10 01E CG2 H21 SING N N 11 01E CG2 H22 SING N N 12 01E CG2 H23 SING N N 13 01E CG3 H31 SING N N 14 01E CG3 H32 SING N N 15 01E CG3 H33 SING N N 16 01E C O DOUB N N 17 01E C N SING N N 18 01E N CA1 SING N N 19 01E N H SING N N 20 01E CA1 CB1 SING N N 21 01E CA1 C1 SING N N 22 01E CA1 HA SING N N 23 01E CB1 CG11 SING N N 24 01E CB1 CG21 SING N N 25 01E CB1 CG31 SING N N 26 01E CG11 HG11 SING N N 27 01E CG11 HG12 SING N N 28 01E CG11 HG13 SING N N 29 01E CG21 HG21 SING N N 30 01E CG21 HG22 SING N N 31 01E CG21 HG23 SING N N 32 01E CG31 HG31 SING N N 33 01E CG31 HG32 SING N N 34 01E CG31 HG33 SING N N 35 01E C1 O1 DOUB N N 36 01E C1 N1 SING N N 37 01E N1 CA2 SING N N 38 01E N1 H1 SING N N 39 01E CA2 CB2 SING N N 40 01E CA2 C2 SING N N 41 01E CA2 HA3 SING N N 42 01E CB2 CG SING N N 43 01E CB2 HB2 SING N N 44 01E CB2 HB3 SING N N 45 01E CG OD1 DOUB N N 46 01E CG ND2 SING N N 47 01E ND2 CE1 SING Y N 48 01E ND2 CE2 SING Y N 49 01E CE1 CH1 DOUB Y N 50 01E CE1 HE1 SING N N 51 01E CH1 CH2 SING Y N 52 01E CH1 HH1 SING N N 53 01E CE2 CH2 DOUB Y N 54 01E CE2 HE2 SING N N 55 01E CH2 HH2 SING N N 56 01E C2 O2 DOUB N N 57 01E C2 N2 SING N N 58 01E N2 CA3 SING N N 59 01E N2 H2 SING N N 60 01E CA3 C3 SING N N 61 01E CA3 CB3 SING N N 62 01E CA3 HA4 SING N N 63 01E C3 O3 SING N N 64 01E C3 C11 SING N N 65 01E CB3 HB1 SING N N 66 01E CB3 HB21 SING N N 67 01E CB3 HB31 SING N N 68 01E C11 O11 DOUB N N 69 01E C11 N21 SING N N 70 01E N21 C31 SING N N 71 01E N21 HN2 SING N N 72 01E C31 C4 SING N N 73 01E C31 H311 SING N N 74 01E C31 H321 SING N N 75 01E C4 C5 DOUB Y N 76 01E C4 C9 SING Y N 77 01E C5 C6 SING Y N 78 01E C5 H5 SING N N 79 01E C6 C7 DOUB Y N 80 01E C6 H6 SING N N 81 01E C7 I7 SING N N 82 01E C7 C8 SING Y N 83 01E C8 C9 DOUB Y N 84 01E C8 H8 SING N N 85 01E C9 H9 SING N N 86 01E C3 H43 SING N N 87 01E O3 H44 SING N N 88 # # 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 01E SMILES ACDLabs 12.01 "O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C" 01E SMILES_CANONICAL CACTVS 3.370 "C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NCc2ccc(I)cc2" 01E SMILES CACTVS 3.370 "C[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)[CH](NC(=O)CC(C)(C)C)C(C)(C)C)[CH](O)C(=O)NCc2ccc(I)cc2" 01E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)NC(=O)[C@H](CC(=O)n2cccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C" 01E SMILES "OpenEye OEToolkits" 1.7.0 "CC(C(C(=O)NCc1ccc(cc1)I)O)NC(=O)C(CC(=O)n2cccc2)NC(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C" 01E InChI InChI 1.03 "InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1" 01E InChIKey InChI 1.03 DUBMDYQWHSIBPD-FBESYSLLSA-N # # 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 01E "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S)-3-{[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]propan-2-yl}-L-alpha-asparaginyl]-1H-pyrrol-2-yl}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide" 01E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 01E "Create component" 2008-11-07 RCSB 01E "Other modification" 2010-11-02 RCSB 01E "Modify aromatic_flag" 2011-06-04 RCSB 01E "Modify descriptor" 2011-06-04 RCSB 01E "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 01E _pdbx_chem_comp_synonyms.name "BILC 821" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##