data_0ZW # _chem_comp.id 0ZW _chem_comp.name "N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H44 B N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-08-18 _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 475.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0ZW _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 1btw _chem_comp.pdbx_subcomponent_list "BOC ALA VAL BLY PDO" _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 0ZW O1 O1 O 0 1 N N N 36.196 -3.874 29.494 6.581 -0.339 1.405 O1 BOC 1 0ZW C C1 C 0 1 N N N 36.695 -4.900 29.003 6.490 0.263 0.353 C BOC 2 0ZW O2 O2 O 0 1 N N N 35.985 -5.677 28.094 7.603 0.612 -0.320 O2 BOC 3 0ZW CT C2 C 0 1 N N N 35.432 -6.991 28.274 8.875 0.235 0.269 CT BOC 4 0ZW C1 C3 C 0 1 N N N 34.635 -7.369 27.001 8.941 -1.286 0.412 C1 BOC 5 0ZW C2 C4 C 0 1 N N N 36.481 -8.105 28.550 10.016 0.713 -0.632 C2 BOC 6 0ZW C3 C5 C 0 1 N N N 34.466 -6.961 29.480 9.010 0.883 1.649 C3 BOC 7 0ZW N N1 N 0 1 N N N 37.938 -5.292 29.291 5.277 0.577 -0.142 N ALA 8 0ZW CA C6 C 0 1 N N S 38.750 -4.619 30.274 4.066 0.192 0.588 CA ALA 9 0ZW C4 C7 C 0 1 N N N 39.447 -3.376 29.718 2.913 0.081 -0.375 C ALA 10 0ZW O O4 O 0 1 N N N 40.055 -3.271 28.630 3.085 0.301 -1.555 O ALA 11 0ZW CB C8 C 0 1 N N N 39.797 -5.596 30.816 3.748 1.253 1.644 CB ALA 12 0ZW N1 N2 N 0 1 N N N 39.295 -2.395 30.598 1.690 -0.264 0.074 N VAL 13 0ZW CA1 C9 C 0 1 N N S 39.906 -1.079 30.502 0.569 -0.372 -0.862 CA VAL 14 0ZW C5 C10 C 0 1 N N N 41.426 -1.316 30.588 -0.726 -0.155 -0.123 C VAL 15 0ZW O3 O6 O 0 1 N N N 41.866 -2.179 31.379 -0.766 -0.285 1.082 O VAL 16 0ZW CB1 C11 C 0 1 N N N 39.225 -0.316 31.683 0.567 -1.765 -1.496 CB VAL 17 0ZW CG1 C12 C 0 1 N N N 40.141 -0.093 32.879 1.826 -1.939 -2.348 CG1 VAL 18 0ZW CG2 C13 C 0 1 N N N 38.723 0.983 31.146 0.545 -2.826 -0.395 CG2 VAL 19 0ZW N2 N3 N 0 1 N N N 42.252 -0.635 29.788 -1.841 0.184 -0.801 N BLY 20 0ZW CA2 C14 C 0 1 N N S 43.699 -0.769 29.870 -3.074 0.495 -0.074 CA BLY 21 0ZW CB2 C15 C 0 1 N N N 44.139 -0.773 28.416 -3.709 1.756 -0.663 CB BLY 22 0ZW CG C16 C 0 1 N N N 43.846 -2.144 27.871 -4.997 2.081 0.096 CG BLY 23 0ZW CD C17 C 0 1 N N N 44.000 -2.133 26.389 -5.632 3.342 -0.493 CD BLY 24 0ZW CE C18 C 0 1 N N N 43.850 -3.567 25.906 -6.920 3.667 0.266 CE BLY 25 0ZW NZ N4 N 1 1 N N N 44.113 -3.583 24.472 -7.530 4.878 -0.299 NZ BLY 26 0ZW B B1 B 0 1 N N N 44.053 0.495 30.773 -4.076 -0.706 -0.207 B BLY 27 0ZW O4 O8 O 0 1 N N N 43.192 0.891 31.781 -3.709 -1.859 -0.950 O BLY 28 0ZW C11 C19 C 0 1 N N N 45.675 0.877 32.898 -6.158 -1.802 0.214 C1 PDO 29 0ZW O11 O10 O 0 1 N N N 45.311 -0.027 31.827 -5.350 -0.640 0.417 O1 PDO 30 0ZW C21 C20 C 0 1 N N N 45.079 0.276 34.157 -7.500 -1.621 0.927 C2 PDO 31 0ZW C31 C21 C 0 1 N N N 45.652 -1.098 34.415 -8.365 -2.864 0.709 C3 PDO 32 0ZW O31 O11 O 0 1 N N N 44.707 -1.904 35.086 -9.618 -2.695 1.375 O3 PDO 33 0ZW H11 H1 H 0 1 N N N 33.567 -7.459 27.249 8.845 -1.748 -0.571 H11 BOC 34 0ZW H12 H2 H 0 1 N N N 34.770 -6.587 26.239 9.897 -1.569 0.854 H12 BOC 35 0ZW H13 H3 H 0 1 N N N 35.002 -8.330 26.611 8.129 -1.627 1.054 H13 BOC 36 0ZW H21 H4 H 0 1 N N N 36.729 -8.617 27.609 9.969 1.797 -0.734 H21 BOC 37 0ZW H22 H5 H 0 1 N N N 37.391 -7.655 28.973 10.971 0.431 -0.190 H22 BOC 38 0ZW H23 H6 H 0 1 N N N 36.065 -8.831 29.264 9.920 0.252 -1.615 H23 BOC 39 0ZW H31 H7 H 0 1 N N N 35.046 -6.954 30.415 8.198 0.543 2.291 H31 BOC 40 0ZW H32 H8 H 0 1 N N N 33.843 -6.056 29.428 9.965 0.601 2.091 H32 BOC 41 0ZW H33 H9 H 0 1 N N N 33.821 -7.852 29.455 8.963 1.967 1.547 H33 BOC 42 0ZW H H11 H 0 1 N N N 38.319 -6.080 28.808 5.205 1.058 -0.981 H ALA 43 0ZW HA H13 H 0 1 N N N 38.080 -4.279 31.078 4.226 -0.769 1.076 HA ALA 44 0ZW HB1 H14 H 0 1 N N N 40.525 -5.830 30.025 3.588 2.215 1.156 HB1 ALA 45 0ZW HB2 H15 H 0 1 N N N 40.318 -5.138 31.670 2.848 0.967 2.187 HB2 ALA 46 0ZW HB3 H16 H 0 1 N N N 39.300 -6.521 31.143 4.582 1.334 2.341 HB3 ALA 47 0ZW H1 H18 H 0 1 N N N 38.713 -2.575 31.391 1.552 -0.440 1.018 H VAL 48 0ZW HA1 H20 H 0 1 N N N 39.770 -0.484 29.587 0.673 0.382 -1.642 HA VAL 49 0ZW HB H21 H 0 1 N N N 38.403 -0.936 32.070 -0.316 -1.876 -2.126 HB VAL 50 0ZW HG11 H22 H 0 0 N N N 41.185 -0.039 32.537 2.704 -1.936 -1.703 HG11 VAL 51 0ZW HG12 H23 H 0 0 N N N 39.870 0.849 33.378 1.773 -2.886 -2.885 HG12 VAL 52 0ZW HG13 H24 H 0 0 N N N 40.030 -0.928 33.586 1.898 -1.119 -3.063 HG13 VAL 53 0ZW HG21 H25 H 0 0 N N N 38.600 1.699 31.972 -0.352 -2.702 0.212 HG21 VAL 54 0ZW HG22 H26 H 0 0 N N N 39.446 1.383 30.419 0.544 -3.819 -0.847 HG22 VAL 55 0ZW HG23 H27 H 0 0 N N N 37.754 0.825 30.651 1.428 -2.715 0.235 HG23 VAL 56 0ZW HN1 H29 H 0 1 N N N 41.863 -0.012 29.110 -1.826 0.222 -1.770 HN1 BLY 57 0ZW HA2 H31 H 0 1 N N N 44.181 -1.651 30.316 -2.844 0.661 0.978 HA BLY 58 0ZW HB11 H32 H 0 0 N N N 43.586 -0.010 27.848 -3.013 2.590 -0.571 HB1 BLY 59 0ZW HB21 H33 H 0 0 N N N 45.210 -0.539 28.331 -3.939 1.590 -1.715 HB2 BLY 60 0ZW HG1 H34 H 0 1 N N N 44.548 -2.870 28.307 -5.693 1.247 0.004 HG1 BLY 61 0ZW HG2 H35 H 0 1 N N N 42.816 -2.429 28.130 -4.767 2.247 1.148 HG2 BLY 62 0ZW HD1 H36 H 0 1 N N N 43.228 -1.496 25.932 -4.936 4.176 -0.401 HD1 BLY 63 0ZW HD2 H37 H 0 1 N N N 44.983 -1.729 26.104 -5.862 3.175 -1.545 HD2 BLY 64 0ZW HE1 H38 H 0 1 N N N 44.567 -4.218 26.428 -7.616 2.833 0.174 HE1 BLY 65 0ZW HE2 H39 H 0 1 N N N 42.836 -3.938 26.114 -6.690 3.833 1.319 HE2 BLY 66 0ZW HZ1 H40 H 0 1 N N N 43.246 -3.587 23.974 -8.379 5.092 0.201 HZ1 BLY 67 0ZW HZ2 H41 H 0 1 N N N 44.638 -2.770 24.221 -6.886 5.650 -0.214 HZ2 BLY 68 0ZW HZ3 H42 H 0 1 N N N 44.635 -4.403 24.238 -7.743 4.724 -1.273 HZ3 BLY 69 0ZW HO H43 H 0 1 N N N 43.676 0.982 32.594 -4.391 -2.545 -0.975 HO BLY 70 0ZW H111 H45 H 0 0 N N N 46.768 0.960 32.984 -6.329 -1.943 -0.853 H11 PDO 71 0ZW H121 H46 H 0 0 N N N 45.298 1.894 32.716 -5.647 -2.675 0.619 H12 PDO 72 0ZW H211 H48 H 0 0 N N N 45.311 0.929 35.012 -7.328 -1.479 1.994 H21 PDO 73 0ZW H221 H49 H 0 0 N N N 43.990 0.187 34.027 -8.011 -0.747 0.522 H22 PDO 74 0ZW H311 H50 H 0 0 N N N 45.912 -1.568 33.455 -8.536 -3.005 -0.358 H31 PDO 75 0ZW H321 H51 H 0 0 N N N 46.550 -1.000 35.043 -7.853 -3.737 1.114 H32 PDO 76 0ZW HO3 H52 H 0 1 N N N 45.013 -2.085 35.967 -10.218 -3.447 1.279 HO3 PDO 77 # 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 0ZW O1 C DOUB N N 1 0ZW C O2 SING N N 2 0ZW O2 CT SING N N 3 0ZW CT C1 SING N N 4 0ZW CT C2 SING N N 5 0ZW CT C3 SING N N 6 0ZW C1 H11 SING N N 7 0ZW C1 H12 SING N N 8 0ZW C1 H13 SING N N 9 0ZW C2 H21 SING N N 10 0ZW C2 H22 SING N N 11 0ZW C2 H23 SING N N 12 0ZW C3 H31 SING N N 13 0ZW C3 H32 SING N N 14 0ZW C3 H33 SING N N 15 0ZW N CA SING N N 16 0ZW N H SING N N 17 0ZW CA C4 SING N N 18 0ZW CA CB SING N N 19 0ZW CA HA SING N N 20 0ZW C4 O DOUB N N 21 0ZW CB HB1 SING N N 22 0ZW CB HB2 SING N N 23 0ZW CB HB3 SING N N 24 0ZW N1 CA1 SING N N 25 0ZW N1 H1 SING N N 26 0ZW CA1 C5 SING N N 27 0ZW CA1 CB1 SING N N 28 0ZW CA1 HA1 SING N N 29 0ZW C5 O3 DOUB N N 30 0ZW CB1 CG1 SING N N 31 0ZW CB1 CG2 SING N N 32 0ZW CB1 HB SING N N 33 0ZW CG1 HG11 SING N N 34 0ZW CG1 HG12 SING N N 35 0ZW CG1 HG13 SING N N 36 0ZW CG2 HG21 SING N N 37 0ZW CG2 HG22 SING N N 38 0ZW CG2 HG23 SING N N 39 0ZW N2 CA2 SING N N 40 0ZW N2 HN1 SING N N 41 0ZW CA2 CB2 SING N N 42 0ZW CA2 B SING N N 43 0ZW CA2 HA2 SING N N 44 0ZW CB2 CG SING N N 45 0ZW CB2 HB11 SING N N 46 0ZW CB2 HB21 SING N N 47 0ZW CG CD SING N N 48 0ZW CG HG1 SING N N 49 0ZW CG HG2 SING N N 50 0ZW CD CE SING N N 51 0ZW CD HD1 SING N N 52 0ZW CD HD2 SING N N 53 0ZW CE NZ SING N N 54 0ZW CE HE1 SING N N 55 0ZW CE HE2 SING N N 56 0ZW NZ HZ1 SING N N 57 0ZW NZ HZ2 SING N N 58 0ZW NZ HZ3 SING N N 59 0ZW B O4 SING N N 60 0ZW O4 HO SING N N 61 0ZW C11 O11 SING N N 62 0ZW C11 C21 SING N N 63 0ZW C11 H111 SING N N 64 0ZW C11 H121 SING N N 65 0ZW C21 C31 SING N N 66 0ZW C21 H211 SING N N 67 0ZW C21 H221 SING N N 68 0ZW C31 O31 SING N N 69 0ZW C31 H311 SING N N 70 0ZW C31 H321 SING N N 71 0ZW O31 HO3 SING N N 72 0ZW C N SING N N 73 0ZW C4 N1 SING N N 74 0ZW C5 N2 SING N N 75 0ZW B O11 SING N N 76 # 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 0ZW SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C" 0ZW SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO" 0ZW SMILES CACTVS 3.341 "CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])B(O)OCCCO" 0ZW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OCCCO" 0ZW SMILES "OpenEye OEToolkits" 1.5.0 "B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OCCCO" 0ZW InChI InChI 1.03 "InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1" 0ZW InChIKey InChI 1.03 JPOFXBAJTXFLAJ-ULQDDVLXSA-O # 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 0ZW "SYSTEMATIC NAME" ACDLabs 10.04 "N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide" 0ZW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5R)-5-(hydroxy-(3-hydroxypropoxy)boranyl)-5-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0ZW "Create component" 2008-08-18 RCSB 0ZW "Modify descriptor" 2011-06-04 RCSB #