data_0ZX # _chem_comp.id 0ZX _chem_comp.name "N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H45 B N4 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-04 _chem_comp.pdbx_modified_date 2011-07-13 _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 472.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ZX _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 1BTX _chem_comp.pdbx_subcomponent_list "BOC ALA VAL 0AY" _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 0ZX O1 O1 O 0 1 N N N 26.930 6.200 14.376 6.227 0.472 1.157 O1 BOC 1 0ZX C C1 C 0 1 N N N 26.787 7.365 13.999 6.040 0.562 -0.040 C BOC 2 0ZX O2 O2 O 0 1 N N N 26.477 7.633 12.679 7.089 0.658 -0.879 O2 BOC 3 0ZX CT C2 C 0 1 N N N 25.463 7.097 11.822 8.413 0.647 -0.283 CT BOC 4 0ZX C1 C3 C 0 1 N N N 24.190 6.679 12.590 8.617 -0.662 0.482 C1 BOC 5 0ZX C2 C4 C 0 1 N N N 25.012 8.196 10.839 9.469 0.763 -1.385 C2 BOC 6 0ZX C3 C5 C 0 1 N N N 26.024 5.888 11.040 8.549 1.828 0.680 C3 BOC 7 0ZX N N1 N 0 1 N N N 26.951 8.403 14.816 4.784 0.561 -0.529 N ALA 8 0ZX CA C6 C 0 1 N N S 27.295 8.319 16.223 3.644 0.451 0.384 CA ALA 9 0ZX C4 C7 C 0 1 N N N 26.844 9.550 17.007 2.465 -0.131 -0.354 C ALA 10 0ZX O O4 O 0 1 N N N 26.817 10.711 16.549 2.568 -0.425 -1.526 O ALA 11 0ZX CB C8 C 0 1 N N N 28.798 8.206 16.413 3.279 1.839 0.914 CB ALA 12 0ZX N1 N2 N 0 1 N N N 26.536 9.268 18.265 1.296 -0.325 0.290 N VAL 13 0ZX CA1 C9 C 0 1 N N S 26.134 10.295 19.190 0.151 -0.890 -0.427 CA VAL 14 0ZX C5 C10 C 0 1 N N N 27.419 10.931 19.754 -1.126 -0.458 0.247 C VAL 15 0ZX O3 O6 O 0 1 N N N 28.470 10.259 19.756 -1.131 -0.207 1.433 O VAL 16 0ZX CB1 C11 C 0 1 N N N 25.168 9.483 20.110 0.243 -2.417 -0.413 CB VAL 17 0ZX CG1 C12 C 0 1 N N N 25.788 8.818 21.299 0.008 -2.929 1.010 CG1 VAL 18 0ZX CG2 C13 C 0 1 N N N 24.083 10.446 20.445 -0.818 -3.001 -1.347 CG2 VAL 19 0ZX N2 N3 N 0 1 N N N 27.389 12.206 20.179 -2.263 -0.351 -0.469 N 0AY 20 0ZX CA2 C14 C 0 1 N N S 28.573 12.948 20.614 -3.460 0.235 0.140 CA 0AY 21 0ZX CB2 C15 C 0 1 N N N 28.607 14.267 19.867 -4.225 1.040 -0.912 CB 0AY 22 0ZX CG C16 C 0 1 N N N 29.049 14.010 18.444 -5.452 1.687 -0.266 CG 0AY 23 0ZX CD C17 C 0 1 N N N 28.987 15.276 17.649 -6.282 2.392 -1.340 CD 0AY 24 0ZX CE C18 C 0 1 N N N 29.510 14.919 16.288 -7.509 3.039 -0.694 CE 0AY 25 0ZX NZ N4 N 0 1 N N N 29.396 16.040 15.389 -8.306 3.715 -1.726 NZ 0AY 26 0ZX B B1 B 0 1 N N N 28.251 13.124 22.213 -4.379 -0.911 0.694 B 0AY 27 0ZX OXT O8 O 0 1 N Y N 29.299 13.735 23.093 -4.855 -1.924 -0.180 OXT 0AY 28 0ZX C11 C19 C 0 1 N N N 29.686 13.394 24.454 -4.351 -1.826 -1.513 C1 0AY 29 0ZX C21 C20 C 0 1 N N N 28.673 13.275 25.572 -4.798 -3.047 -2.319 C2 0AY 30 0ZX O4 O9 O 0 1 N N N 27.610 11.973 22.874 -4.735 -0.934 2.068 O 0AY 31 0ZX C31 C21 C 0 1 N N N 27.947 10.639 23.299 -4.285 0.206 2.804 C3 0AY 32 0ZX C51 C22 C 0 1 N N N 29.284 10.040 22.838 -4.828 0.136 4.233 C5 0AY 33 0ZX H11 H1 H 0 1 N N N 24.423 6.580 13.660 8.521 -1.503 -0.204 H11 BOC 34 0ZX H12 H2 H 0 1 N N N 23.412 7.444 12.454 9.611 -0.670 0.929 H12 BOC 35 0ZX H13 H3 H 0 1 N N N 23.828 5.715 12.203 7.865 -0.745 1.267 H13 BOC 36 0ZX H21 H4 H 0 1 N N N 24.905 9.149 11.378 9.323 1.696 -1.930 H21 BOC 37 0ZX H22 H5 H 0 1 N N N 25.764 8.307 10.044 10.463 0.755 -0.937 H22 BOC 38 0ZX H23 H6 H 0 1 N N N 24.046 7.916 10.394 9.372 -0.078 -2.071 H23 BOC 39 0ZX H31 H7 H 0 1 N N N 26.157 6.164 9.984 7.796 1.745 1.465 H31 BOC 40 0ZX H32 H8 H 0 1 N N N 26.994 5.593 11.467 9.542 1.819 1.127 H32 BOC 41 0ZX H33 H9 H 0 1 N N N 25.320 5.046 11.113 8.403 2.760 0.135 H33 BOC 42 0ZX H H11 H 0 1 N N N 26.827 9.316 14.428 4.636 0.633 -1.485 H ALA 43 0ZX HA H13 H 0 1 N N N 26.777 7.424 16.599 3.907 -0.199 1.218 HA ALA 44 0ZX HB1 H14 H 0 1 N N N 29.291 8.179 15.430 2.430 1.757 1.593 HB1 ALA 45 0ZX HB2 H15 H 0 1 N N N 29.162 9.074 16.982 4.131 2.260 1.447 HB2 ALA 46 0ZX HB3 H16 H 0 1 N N N 29.029 7.283 16.965 3.015 2.489 0.080 HB3 ALA 47 0ZX H1 H18 H 0 1 N N N 26.584 8.320 18.579 1.214 -0.090 1.227 H VAL 48 0ZX HA1 H20 H 0 1 N N N 25.594 11.191 18.849 0.156 -0.536 -1.457 HA VAL 49 0ZX HB H21 H 0 1 N N N 24.794 8.594 19.581 1.233 -2.724 -0.750 HB VAL 50 0ZX HG11 H22 H 0 0 N N N 25.940 7.750 21.085 -0.951 -2.561 1.375 HG11 VAL 51 0ZX HG12 H23 H 0 0 N N N 26.757 9.289 21.519 0.001 -4.019 1.007 HG12 VAL 52 0ZX HG13 H24 H 0 0 N N N 25.122 8.926 22.168 0.806 -2.573 1.661 HG13 VAL 53 0ZX HG21 H25 H 0 0 N N N 24.121 10.683 21.518 -0.608 -2.696 -2.372 HG21 VAL 54 0ZX HG22 H26 H 0 0 N N N 24.218 11.368 19.861 -0.801 -4.089 -1.281 HG22 VAL 55 0ZX HG23 H27 H 0 0 N N N 23.108 9.998 20.204 -1.802 -2.635 -1.054 HG23 VAL 56 0ZX H2N H30 H 0 1 N N N 26.506 12.675 20.199 -2.289 -0.662 -1.388 H2N 0AY 57 0ZX HA2 H31 H 0 1 N N N 29.551 12.480 20.430 -3.166 0.892 0.958 HA 0AY 58 0ZX H1B H32 H 0 1 N N N 27.604 14.719 19.868 -3.577 1.816 -1.319 H1B 0AY 59 0ZX H2B H33 H 0 1 N N N 29.310 14.956 20.358 -4.546 0.376 -1.715 H2B 0AY 60 0ZX H1G H34 H 0 1 N N N 30.083 13.634 18.448 -6.057 0.919 0.216 H1G 0AY 61 0ZX H2G H35 H 0 1 N N N 28.380 13.265 17.988 -5.128 2.415 0.479 H2G 0AY 62 0ZX H1D H36 H 0 1 N N N 27.954 15.648 17.586 -5.677 3.160 -1.822 H1D 0AY 63 0ZX H2D H37 H 0 1 N N N 29.578 16.078 18.115 -6.606 1.664 -2.085 H2D 0AY 64 0ZX H1E H38 H 0 1 N N N 30.569 14.633 16.373 -8.114 2.271 -0.212 H1E 0AY 65 0ZX H2E H39 H 0 1 N N N 28.918 14.083 15.889 -7.185 3.767 0.050 H2E 0AY 66 0ZX H1NZ H40 H 0 0 N N N 29.370 16.889 15.916 -8.564 3.075 -2.461 H1NZ 0AY 67 0ZX H2NZ H41 H 0 0 N N N 30.184 16.055 14.773 -9.123 4.151 -1.324 H2NZ 0AY 68 0ZX H111 H42 H 0 0 N N N 30.163 12.405 24.384 -4.736 -0.920 -1.982 H11 0AY 69 0ZX H211 H43 H 0 0 N N N 30.277 14.270 24.760 -3.262 -1.787 -1.488 H21 0AY 70 0ZX H121 H44 H 0 0 N N N 29.196 13.246 26.539 -4.342 -3.017 -3.309 H12 0AY 71 0ZX H221 H45 H 0 0 N N N 27.996 14.142 25.547 -4.489 -3.956 -1.804 H22 0AY 72 0ZX H321 H46 H 0 0 N N N 28.091 12.351 25.442 -5.884 -3.038 -2.420 H32 0AY 73 0ZX H131 H47 H 0 0 N N N 27.974 10.657 24.399 -3.196 0.215 2.829 H13 0AY 74 0ZX H231 H48 H 0 0 N N N 27.183 10.000 22.832 -4.646 1.115 2.322 H23 0AY 75 0ZX H15 H49 H 0 1 N N N 29.266 9.897 21.748 -5.917 0.127 4.208 H15 0AY 76 0ZX H25 H50 H 0 1 N N N 30.103 10.724 23.104 -4.468 -0.773 4.715 H25 0AY 77 0ZX H35 H51 H 0 1 N N N 29.441 9.070 23.332 -4.484 1.005 4.794 H35 0AY 78 # 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 0ZX O1 C DOUB N N 1 0ZX C O2 SING N N 2 0ZX O2 CT SING N N 3 0ZX CT C1 SING N N 4 0ZX CT C2 SING N N 5 0ZX CT C3 SING N N 6 0ZX C1 H11 SING N N 7 0ZX C1 H12 SING N N 8 0ZX C1 H13 SING N N 9 0ZX C2 H21 SING N N 10 0ZX C2 H22 SING N N 11 0ZX C2 H23 SING N N 12 0ZX C3 H31 SING N N 13 0ZX C3 H32 SING N N 14 0ZX C3 H33 SING N N 15 0ZX N CA SING N N 16 0ZX N H SING N N 17 0ZX CA C4 SING N N 18 0ZX CA CB SING N N 19 0ZX CA HA SING N N 20 0ZX C4 O DOUB N N 21 0ZX CB HB1 SING N N 22 0ZX CB HB2 SING N N 23 0ZX CB HB3 SING N N 24 0ZX N1 CA1 SING N N 25 0ZX N1 H1 SING N N 26 0ZX CA1 C5 SING N N 27 0ZX CA1 CB1 SING N N 28 0ZX CA1 HA1 SING N N 29 0ZX C5 O3 DOUB N N 30 0ZX CB1 CG1 SING N N 31 0ZX CB1 CG2 SING N N 32 0ZX CB1 HB SING N N 33 0ZX CG1 HG11 SING N N 34 0ZX CG1 HG12 SING N N 35 0ZX CG1 HG13 SING N N 36 0ZX CG2 HG21 SING N N 37 0ZX CG2 HG22 SING N N 38 0ZX CG2 HG23 SING N N 39 0ZX N2 CA2 SING N N 40 0ZX N2 H2N SING N N 41 0ZX CA2 B SING N N 42 0ZX CA2 HA2 SING N N 43 0ZX CB2 CA2 SING N N 44 0ZX CB2 H1B SING N N 45 0ZX CB2 H2B SING N N 46 0ZX CG CB2 SING N N 47 0ZX CG H1G SING N N 48 0ZX CG H2G SING N N 49 0ZX CD CG SING N N 50 0ZX CD H1D SING N N 51 0ZX CD H2D SING N N 52 0ZX CE CD SING N N 53 0ZX CE H1E SING N N 54 0ZX CE H2E SING N N 55 0ZX NZ CE SING N N 56 0ZX NZ H1NZ SING N N 57 0ZX NZ H2NZ SING N N 58 0ZX B O4 SING N N 59 0ZX B OXT SING N N 60 0ZX OXT C11 SING N N 61 0ZX C11 C21 SING N N 62 0ZX C11 H111 SING N N 63 0ZX C11 H211 SING N N 64 0ZX C21 H121 SING N N 65 0ZX C21 H221 SING N N 66 0ZX C21 H321 SING N N 67 0ZX O4 C31 SING N N 68 0ZX C31 H131 SING N N 69 0ZX C31 H231 SING N N 70 0ZX C51 C31 SING N N 71 0ZX C51 H15 SING N N 72 0ZX C51 H25 SING N N 73 0ZX C51 H35 SING N N 74 0ZX C N SING N N 75 0ZX C4 N1 SING N N 76 0ZX C5 N2 SING N N 77 # 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 0ZX SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)OCC)CCCCN)C(C)C)C" 0ZX SMILES_CANONICAL CACTVS 3.352 "CCOB(OCC)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C" 0ZX SMILES CACTVS 3.352 "CCOB(OCC)[CH](CCCCN)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(C)C" 0ZX InChI InChI 1.03 "InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17-,18-/m0/s1" 0ZX InChIKey InChI 1.03 GIVAJOGGLRHKIW-BZSNNMDCSA-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 0ZX "SYSTEMATIC NAME" ACDLabs 10.04 "N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide" 0ZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "tert-butyl N-[(2S)-1-[[(2S)-1-[[(1S)-5-amino-1-diethoxyboranyl-pentyl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0ZX "Create component" 2009-02-04 RCSB 0ZX "Modify descriptor" 2011-06-04 RCSB #