data_3UB # _chem_comp.id 3UB _chem_comp.name "propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H20 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-31 _chem_comp.pdbx_modified_date 2012-06-08 _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 301.275 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3UB _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 3UBB _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 3UB O2P O2P O 0 1 N N N -0.172 46.672 34.975 -2.143 -1.350 0.550 O2P 3UB 1 3UB P P P 0 1 N N N 0.730 46.998 33.661 -2.599 -0.200 -0.262 P 3UB 2 3UB C1 C1 C 0 1 N N N 1.520 44.661 32.876 -5.182 -0.792 0.083 C1 3UB 3 3UB C2 C2 C 0 1 N N N 1.888 43.929 31.643 -5.795 -0.938 1.477 C2 3UB 4 3UB C3 C3 C 0 1 N N N 1.170 43.768 34.041 -6.255 -0.315 -0.899 C3 3UB 5 3UB C4 C4 C 0 1 N N R -0.255 48.467 33.147 -1.529 1.239 0.065 C4 3UB 6 3UB C5 C5 C 0 1 N N N -0.532 48.395 31.615 -2.075 2.460 -0.677 C5 3UB 7 3UB C6 C6 C 0 1 N N N -0.360 50.845 33.588 0.802 0.673 0.492 C6 3UB 8 3UB C7 C7 C 0 1 N N N -0.422 53.256 34.002 3.046 0.116 1.081 C7 3UB 9 3UB NC NC N 0 1 N N N 0.515 49.649 33.482 -0.170 0.953 -0.399 NC 3UB 10 3UB O1C O1C O 0 1 N N N -1.571 50.742 33.406 0.550 0.658 1.681 O1C 3UB 11 3UB O1P O1P O 0 1 N N N 0.615 45.716 32.699 -4.119 0.162 0.127 O1P 3UB 12 3UB O2C O2C O 0 1 N N N 0.255 52.079 33.903 2.051 0.409 0.065 O2C 3UB 13 3UB O3P O3P O 0 1 N Y N 2.200 47.489 33.816 -2.522 -0.582 -1.824 O3P 3UB 14 3UB C71 C71 C 0 1 Y N N -0.034 54.245 32.939 4.374 -0.151 0.421 C71 3UB 15 3UB C72 C72 C 0 1 Y N N -0.269 55.606 33.104 5.253 0.890 0.189 C72 3UB 16 3UB C73 C73 C 0 1 Y N N 0.096 56.496 32.110 6.471 0.645 -0.417 C73 3UB 17 3UB C74 C74 C 0 1 Y N N 0.720 56.023 30.922 6.810 -0.641 -0.792 C74 3UB 18 3UB C75 C75 C 0 1 Y N N 0.959 54.674 30.757 5.931 -1.683 -0.561 C75 3UB 19 3UB C76 C76 C 0 1 Y N N 0.587 53.781 31.754 4.716 -1.439 0.051 C76 3UB 20 3UB H1 H1 H 0 1 N N N 2.460 45.159 33.156 -4.792 -1.756 -0.246 H1 3UB 21 3UB H2 H2 H 0 1 N N N 2.127 44.649 30.846 -6.606 -1.666 1.443 H2 3UB 22 3UB H2A H2A H 0 1 N N N 2.765 43.296 31.841 -5.031 -1.278 2.176 H2A 3UB 23 3UB H2B H2B H 0 1 N N N 1.044 43.298 31.326 -6.185 0.025 1.805 H2B 3UB 24 3UB H3 H3 H 0 1 N N N 0.910 44.387 34.913 -6.645 0.648 -0.571 H3 3UB 25 3UB H3A H3A H 0 1 N N N 0.312 43.134 33.772 -5.818 -0.211 -1.892 H3A 3UB 26 3UB H3B H3B H 0 1 N N N 2.033 43.132 34.287 -7.066 -1.043 -0.933 H3B 3UB 27 3UB H4 H4 H 0 1 N N N -1.226 48.498 33.664 -1.512 1.443 1.136 H4 3UB 28 3UB H5 H5 H 0 1 N N N -1.120 49.272 31.307 -2.092 2.257 -1.748 H5 3UB 29 3UB H5A H5A H 0 1 N N N 0.423 48.384 31.070 -3.087 2.674 -0.332 H5A 3UB 30 3UB H5B H5B H 0 1 N N N -1.095 47.478 31.387 -1.436 3.321 -0.481 H5B 3UB 31 3UB H7 H7 H 0 1 N N N -1.497 53.046 33.904 3.141 0.968 1.754 H7 3UB 32 3UB H7A H7A H 0 1 N N N -0.203 53.700 34.984 2.739 -0.763 1.648 H7A 3UB 33 3UB HNC HNC H 0 1 N N N 1.505 49.658 33.623 0.031 0.964 -1.348 HNC 3UB 34 3UB HO3P HO3P H 0 0 N Y N 2.420 47.547 34.738 -2.807 0.127 -2.417 HO3P 3UB 35 3UB H72 H72 H 0 1 N N N -0.736 55.968 34.008 4.988 1.896 0.482 H72 3UB 36 3UB H73 H73 H 0 1 N N N -0.093 57.552 32.236 7.158 1.459 -0.598 H73 3UB 37 3UB H74 H74 H 0 1 N N N 1.007 56.720 30.149 7.762 -0.833 -1.266 H74 3UB 38 3UB H75 H75 H 0 1 N N N 1.433 54.314 29.856 6.196 -2.688 -0.854 H75 3UB 39 3UB H76 H76 H 0 1 N N N 0.773 52.725 31.624 4.029 -2.253 0.232 H76 3UB 40 # 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 3UB P O2P DOUB N N 1 3UB P O3P SING N N 2 3UB C1 C3 SING N N 3 3UB C2 C1 SING N N 4 3UB C4 P SING N N 5 3UB C4 NC SING N N 6 3UB C5 C4 SING N N 7 3UB C6 O2C SING N N 8 3UB NC C6 SING N N 9 3UB O1C C6 DOUB N N 10 3UB O1P P SING N N 11 3UB O1P C1 SING N N 12 3UB O2C C7 SING N N 13 3UB C71 C7 SING N N 14 3UB C71 C72 SING Y N 15 3UB C73 C72 DOUB Y N 16 3UB C74 C73 SING Y N 17 3UB C75 C74 DOUB Y N 18 3UB C75 C76 SING Y N 19 3UB C76 C71 DOUB Y N 20 3UB C1 H1 SING N N 21 3UB C2 H2 SING N N 22 3UB C2 H2A SING N N 23 3UB C2 H2B SING N N 24 3UB C3 H3 SING N N 25 3UB C3 H3A SING N N 26 3UB C3 H3B SING N N 27 3UB C4 H4 SING N N 28 3UB C5 H5 SING N N 29 3UB C5 H5A SING N N 30 3UB C5 H5B SING N N 31 3UB C7 H7 SING N N 32 3UB C7 H7A SING N N 33 3UB NC HNC SING N N 34 3UB O3P HO3P SING N N 35 3UB C72 H72 SING N N 36 3UB C73 H73 SING N N 37 3UB C74 H74 SING N N 38 3UB C75 H75 SING N N 39 3UB C76 H76 SING N N 40 # 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 3UB SMILES ACDLabs 12.01 "O=P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C" 3UB InChI InChI 1.03 "InChI=1S/C13H20NO5P/c1-10(2)19-20(16,17)11(3)14-13(15)18-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1" 3UB InChIKey InChI 1.03 DRLKMEFBZYZZJV-LLVKDONJSA-N 3UB SMILES_CANONICAL CACTVS 3.370 "CC(C)O[P](O)(=O)[C@H](C)NC(=O)OCc1ccccc1" 3UB SMILES CACTVS 3.370 "CC(C)O[P](O)(=O)[CH](C)NC(=O)OCc1ccccc1" 3UB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)OC(C)C" 3UB SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)OP(=O)(C(C)NC(=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 3UB "SYSTEMATIC NAME" ACDLabs 12.01 "propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate" 3UB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "[(1R)-1-(phenylmethoxycarbonylamino)ethyl]-propan-2-yloxy-phosphinic 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 3UB "Create component" 2011-10-31 RCSB #