data_UBT # _chem_comp.id UBT _chem_comp.name "N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-03 _chem_comp.pdbx_modified_date 2012-07-27 _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 415.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UBT _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 3T8G _chem_comp.pdbx_subcomponent_list "PHQ PGL LEU GLY" _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 UBT C3 C3 C 0 1 Y N N 16.190 41.508 -10.645 7.558 0.653 0.439 C1 PHQ 1 UBT C2 C2 C 0 1 Y N N 17.432 41.058 -11.077 8.776 0.364 -0.148 C2 PHQ 2 UBT C1 C1 C 0 1 Y N N 17.547 40.440 -12.320 8.882 0.305 -1.525 C3 PHQ 3 UBT C6 C6 C 0 1 Y N N 16.422 40.282 -13.122 7.771 0.535 -2.315 C4 PHQ 4 UBT C5 C5 C 0 1 Y N N 15.181 40.739 -12.692 6.554 0.823 -1.728 C5 PHQ 5 UBT C4 C4 C 0 1 Y N N 15.066 41.347 -11.449 6.446 0.877 -0.351 C6 PHQ 6 UBT C7 C7 C 0 1 N N N 13.725 41.845 -10.966 5.118 1.191 0.289 C7 PHQ 7 UBT O8 O8 O 0 1 N N N 13.035 40.780 -10.309 4.389 -0.043 0.523 O12 PHQ 8 UBT C9 C9 C 0 1 N N N 12.502 41.027 -8.986 3.174 0.064 1.093 C14 PHQ 9 UBT O19 O19 O 0 1 N N N 12.078 42.142 -8.762 2.735 1.158 1.388 O15 PHQ 10 UBT N10 N10 N 0 1 N N N 12.480 40.062 -8.072 2.445 -1.043 1.337 N PGL 11 UBT C11 C11 C 0 1 N N N 11.970 40.196 -6.715 1.123 -0.927 1.958 C PGL 12 UBT P12 P12 P 0 1 N N N 11.498 38.593 -6.031 -0.157 -0.898 0.661 P PGL 13 UBT O20 O20 O 0 1 N N N 10.155 38.142 -6.573 0.072 0.260 -0.232 O1 PGL 14 UBT O21 O21 O 0 1 N N N 12.633 37.616 -6.253 -0.084 -2.259 -0.196 O2 PGL 15 UBT N13 N13 N 0 1 N N N 11.301 38.925 -4.401 -1.676 -0.765 1.374 N LEU 16 UBT C14 C14 C 0 1 N N S 10.120 38.460 -3.676 -2.725 -0.624 0.356 CA LEU 17 UBT C15 C15 C 0 1 N N N 8.903 39.317 -3.913 -3.805 0.293 0.871 C LEU 18 UBT O23 O23 O 0 1 N N N 7.792 38.791 -3.960 -3.847 0.579 2.049 O LEU 19 UBT C18 C18 C 0 1 N N N 10.492 38.557 -2.198 -3.325 -1.997 0.048 CB LEU 20 UBT C20 C20 C 0 1 N N N 9.384 38.044 -1.267 -4.317 -1.872 -1.111 CG LEU 21 UBT C22 C22 C 0 1 N N N 9.188 36.536 -1.369 -3.561 -1.512 -2.391 CD1 LEU 22 UBT C24 C24 C 0 1 N N N 9.660 38.443 0.183 -5.044 -3.204 -1.305 CD2 LEU 23 UBT N16 N16 N 0 1 N N N 9.087 40.632 -4.066 -4.724 0.794 0.023 N GLY 24 UBT C17 C17 C 0 1 N N N 7.993 41.576 -4.267 -5.707 1.769 0.501 CA GLY 25 UBT C27 C27 C 0 1 N N N 8.264 42.557 -5.384 -6.613 2.168 -0.635 C GLY 26 UBT O28 O28 O 0 1 N N N 9.404 42.625 -5.897 -6.454 1.688 -1.732 O GLY 27 UBT O31 O31 O 0 1 N N N 7.301 43.267 -5.765 -7.597 3.058 -0.429 OXT GLY 28 UBT H3 H3 H 0 1 N N N 16.097 41.985 -9.681 7.475 0.699 1.515 H1 PHQ 29 UBT H2 H2 H 0 1 N N N 18.303 41.187 -10.452 9.644 0.185 0.469 H2 PHQ 30 UBT H1 H1 H 0 1 N N N 18.508 40.084 -12.660 9.834 0.080 -1.984 H3 PHQ 31 UBT H6 H6 H 0 1 N N N 16.513 39.801 -14.085 7.855 0.490 -3.391 H4 PHQ 32 UBT H5 H5 H 0 1 N N N 14.311 40.622 -13.321 5.686 1.003 -2.345 H5 PHQ 33 UBT H7 H7 H 0 1 N N N 13.873 42.677 -10.262 5.284 1.700 1.239 H71 PHQ 34 UBT H7A H7A H 0 1 N N N 13.131 42.194 -11.824 4.539 1.836 -0.372 H72 PHQ 35 UBT HN10 HN10 H 0 0 N N N 12.844 39.170 -8.339 2.795 -1.916 1.102 HN1 PGL 36 UBT H11 H11 H 0 1 N N N 12.755 40.636 -6.082 0.955 -1.780 2.616 H1 PGL 37 UBT H11A H11A H 0 0 N N N 11.086 40.851 -6.730 1.074 -0.006 2.538 H2 PGL 38 UBT HO21 HO21 H 0 0 N N N 12.308 36.851 -6.713 -0.299 -3.055 0.310 HO2 PGL 39 UBT HN13 HN13 H 0 0 N N N 12.085 38.507 -3.941 -1.862 -1.551 1.978 H LEU 40 UBT H14 H14 H 0 1 N N N 9.859 37.445 -4.012 -2.295 -0.204 -0.553 HA LEU 41 UBT H18 H18 H 0 1 N N N 11.395 37.952 -2.028 -2.529 -2.688 -0.228 HB2 LEU 42 UBT H18A H18A H 0 0 N N N 10.684 39.613 -1.958 -3.843 -2.373 0.930 HB3 LEU 43 UBT H20 H20 H 0 1 N N N 8.450 38.520 -1.599 -5.043 -1.092 -0.885 HG LEU 44 UBT H22 H22 H 0 1 N N N 8.386 36.223 -0.684 -4.273 -1.351 -3.200 HD11 LEU 45 UBT H22A H22A H 0 0 N N N 8.913 36.271 -2.401 -2.984 -0.602 -2.229 HD12 LEU 46 UBT H22B H22B H 0 0 N N N 10.123 36.026 -1.096 -2.888 -2.327 -2.657 HD13 LEU 47 UBT H24 H24 H 0 1 N N N 8.853 38.064 0.828 -5.582 -3.461 -0.393 HD21 LEU 48 UBT H24A H24A H 0 0 N N N 10.620 38.013 0.505 -5.750 -3.116 -2.131 HD22 LEU 49 UBT H24B H24B H 0 0 N N N 9.706 39.539 0.259 -4.318 -3.986 -1.531 HD23 LEU 50 UBT HN16 HN16 H 0 0 N N N 10.022 40.987 -4.041 -4.735 0.510 -0.905 H GLY 51 UBT H17 H17 H 0 1 N N N 7.086 41.007 -4.518 -6.301 1.324 1.300 HA2 GLY 52 UBT H17A H17A H 0 0 N N N 7.848 42.143 -3.335 -5.190 2.651 0.880 HA3 GLY 53 UBT HO31 HO31 H 0 0 N N N 7.585 43.832 -6.474 -8.152 3.282 -1.188 HXT GLY 54 # 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 UBT C6 C1 DOUB Y N 1 UBT C1 C2 SING Y N 2 UBT C1 H1 SING N N 3 UBT C2 C3 DOUB Y N 4 UBT C2 H2 SING N N 5 UBT C4 C3 SING Y N 6 UBT C3 H3 SING N N 7 UBT C5 C4 DOUB Y N 8 UBT C4 C7 SING N N 9 UBT C6 C5 SING Y N 10 UBT C5 H5 SING N N 11 UBT C6 H6 SING N N 12 UBT C7 O8 SING N N 13 UBT C7 H7 SING N N 14 UBT C7 H7A SING N N 15 UBT O8 C9 SING N N 16 UBT C9 O19 DOUB N N 17 UBT C9 N10 SING N N 18 UBT N10 C11 SING N N 19 UBT N10 HN10 SING N N 20 UBT C11 P12 SING N N 21 UBT C11 H11 SING N N 22 UBT C11 H11A SING N N 23 UBT O20 P12 DOUB N N 24 UBT O21 P12 SING N N 25 UBT P12 N13 SING N N 26 UBT N13 C14 SING N N 27 UBT N13 HN13 SING N N 28 UBT C15 C14 SING N N 29 UBT C14 C18 SING N N 30 UBT C14 H14 SING N N 31 UBT N16 C15 SING N N 32 UBT O23 C15 DOUB N N 33 UBT C17 N16 SING N N 34 UBT N16 HN16 SING N N 35 UBT C27 C17 SING N N 36 UBT C17 H17 SING N N 37 UBT C17 H17A SING N N 38 UBT C18 C20 SING N N 39 UBT C18 H18 SING N N 40 UBT C18 H18A SING N N 41 UBT C22 C20 SING N N 42 UBT C20 C24 SING N N 43 UBT C20 H20 SING N N 44 UBT O21 HO21 SING N N 45 UBT C22 H22 SING N N 46 UBT C22 H22A SING N N 47 UBT C22 H22B SING N N 48 UBT C24 H24 SING N N 49 UBT C24 H24A SING N N 50 UBT C24 H24B SING N N 51 UBT O28 C27 DOUB N N 52 UBT O31 C27 SING N N 53 UBT O31 HO31 SING N N 54 # 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 UBT SMILES ACDLabs 12.01 "O=C(O)CNC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C" UBT InChI InChI 1.03 "InChI=1S/C17H26N3O7P/c1-12(2)8-14(16(23)18-9-15(21)22)20-28(25,26)11-19-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)(H2,20,25,26)/t14-/m0/s1" UBT InChIKey InChI 1.03 NGPZALJIIRWBPS-AWEZNQCLSA-N UBT SMILES_CANONICAL CACTVS 3.370 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O" UBT SMILES CACTVS 3.370 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O" UBT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)C[C@@H](C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O" UBT SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)CC(C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)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 UBT "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine" UBT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UBT "Create component" 2011-08-03 RCSB #