data_IB3 # _chem_comp.id IB3 _chem_comp.name "[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H18 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 2012-10-04 _chem_comp.pdbx_modified_date 2014-11-21 _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 287.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IB3 _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 3VWF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 IB3 C1 C1 C 0 1 Y N N -28.145 -10.154 29.551 4.024 -0.681 1.200 C1 IB3 1 IB3 C2 C2 C 0 1 Y N N -27.952 -10.219 30.928 2.762 -0.164 1.427 C2 IB3 2 IB3 C3 C3 C 0 1 Y N N -26.780 -9.726 31.495 1.792 -0.254 0.446 C3 IB3 3 IB3 C4 C4 C 0 1 Y N N -25.794 -9.189 30.671 2.084 -0.860 -0.761 C4 IB3 4 IB3 C5 C5 C 0 1 Y N N -25.982 -9.115 29.301 3.346 -1.377 -0.988 C5 IB3 5 IB3 C6 C6 C 0 1 Y N N -27.159 -9.603 28.746 4.317 -1.283 -0.009 C6 IB3 6 IB3 O9 O9 O 0 1 N N N -28.811 -8.496 33.598 1.332 2.927 0.264 O9 IB3 7 IB3 P8 P8 P 0 1 N N N -27.325 -8.472 33.893 0.223 1.870 -0.230 P8 IB3 8 IB3 O11 O11 O 0 1 N N N -26.718 -7.168 33.390 -1.128 2.423 0.012 O11 IB3 9 IB3 O10 O10 O 0 1 N N N -27.010 -8.717 35.342 0.414 1.589 -1.804 O10 IB3 10 IB3 C7 C7 C 0 1 N N S -26.496 -9.787 32.961 0.416 0.310 0.693 C7 IB3 11 IB3 C12 C12 C 0 1 N N N -26.765 -11.168 33.536 -0.638 -0.695 0.223 C12 IB3 12 IB3 C13 C13 C 0 1 N N N -25.843 -12.201 32.903 -2.035 -0.123 0.474 C13 IB3 13 IB3 C14 C14 C 0 1 N N N -24.380 -11.818 32.968 -3.073 -1.112 0.011 C14 IB3 14 IB3 N16 N16 N 0 1 N N N -23.652 -11.793 31.846 -4.383 -0.821 0.134 N16 IB3 15 IB3 C17 C17 C 0 1 N N N -24.107 -12.088 30.485 -5.393 -1.783 -0.316 C17 IB3 16 IB3 O18 O18 O 0 1 N N N -22.302 -11.443 32.012 -4.784 0.414 0.698 O18 IB3 17 IB3 O15 O15 O 0 1 N N N -23.840 -11.558 34.030 -2.730 -2.171 -0.472 O15 IB3 18 IB3 C19 C19 C 0 1 N N N -27.374 -9.517 27.260 5.693 -1.846 -0.256 C19 IB3 19 IB3 H1 H1 H 0 1 N N N -29.057 -10.530 29.112 4.781 -0.611 1.967 H1 IB3 20 IB3 H2 H2 H 0 1 N N N -28.714 -10.653 31.558 2.534 0.310 2.370 H2 IB3 21 IB3 H3 H3 H 0 1 N N N -24.874 -8.827 31.105 1.326 -0.931 -1.527 H3 IB3 22 IB3 H4 H4 H 0 1 N N N -25.221 -8.682 28.669 3.574 -1.852 -1.931 H4 IB3 23 IB3 H5 H5 H 0 1 N N N -29.060 -7.691 33.159 2.244 2.629 0.136 H5 IB3 24 IB3 H6 H6 H 0 1 N N N -26.483 -8.001 35.677 0.324 2.376 -2.358 H6 IB3 25 IB3 H7 H7 H 0 1 N N N -25.424 -9.582 33.098 0.287 0.500 1.759 H7 IB3 26 IB3 H8 H8 H 0 1 N N N -27.810 -11.446 33.336 -0.509 -0.885 -0.842 H8 IB3 27 IB3 H9 H9 H 0 1 N N N -26.593 -11.147 34.622 -0.523 -1.628 0.775 H9 IB3 28 IB3 H10 H10 H 0 1 N N N -26.126 -12.321 31.847 -2.164 0.067 1.539 H10 IB3 29 IB3 H11 H11 H 0 1 N N N -25.977 -13.158 33.429 -2.150 0.810 -0.078 H11 IB3 30 IB3 H12 H12 H 0 1 N N N -25.176 -12.345 30.503 -5.635 -1.593 -1.362 H12 IB3 31 IB3 H13 H13 H 0 1 N N N -23.953 -11.205 29.848 -5.002 -2.795 -0.212 H13 IB3 32 IB3 H14 H14 H 0 1 N N N -23.533 -12.936 30.082 -6.292 -1.677 0.290 H14 IB3 33 IB3 H15 H15 H 0 1 N N N -22.127 -11.282 32.932 -5.743 0.533 0.744 H15 IB3 34 IB3 H16 H16 H 0 1 N N N -26.991 -10.430 26.780 6.326 -1.079 -0.702 H16 IB3 35 IB3 H17 H17 H 0 1 N N N -28.449 -9.416 27.050 6.128 -2.171 0.690 H17 IB3 36 IB3 H18 H18 H 0 1 N N N -26.839 -8.642 26.862 5.621 -2.697 -0.934 H18 IB3 37 # 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 IB3 C19 C6 SING N N 1 IB3 C6 C5 DOUB Y N 2 IB3 C6 C1 SING Y N 3 IB3 C5 C4 SING Y N 4 IB3 C1 C2 DOUB Y N 5 IB3 C17 N16 SING N N 6 IB3 C4 C3 DOUB Y N 7 IB3 C2 C3 SING Y N 8 IB3 C3 C7 SING N N 9 IB3 N16 O18 SING N N 10 IB3 N16 C14 SING N N 11 IB3 C13 C14 SING N N 12 IB3 C13 C12 SING N N 13 IB3 C7 C12 SING N N 14 IB3 C7 P8 SING N N 15 IB3 C14 O15 DOUB N N 16 IB3 O11 P8 DOUB N N 17 IB3 O9 P8 SING N N 18 IB3 P8 O10 SING N N 19 IB3 C1 H1 SING N N 20 IB3 C2 H2 SING N N 21 IB3 C4 H3 SING N N 22 IB3 C5 H4 SING N N 23 IB3 O9 H5 SING N N 24 IB3 O10 H6 SING N N 25 IB3 C7 H7 SING N N 26 IB3 C12 H8 SING N N 27 IB3 C12 H9 SING N N 28 IB3 C13 H10 SING N N 29 IB3 C13 H11 SING N N 30 IB3 C17 H12 SING N N 31 IB3 C17 H13 SING N N 32 IB3 C17 H14 SING N N 33 IB3 O18 H15 SING N N 34 IB3 C19 H16 SING N N 35 IB3 C19 H17 SING N N 36 IB3 C19 H18 SING N N 37 # 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 IB3 SMILES ACDLabs 12.01 "O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C" IB3 InChI InChI 1.03 "InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(19(16,17)18)7-8-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1" IB3 InChIKey InChI 1.03 YBVPWURHYFIQDS-NSHDSACASA-N IB3 SMILES_CANONICAL CACTVS 3.370 "CN(O)C(=O)CC[C@@H](c1ccc(C)cc1)[P](O)(O)=O" IB3 SMILES CACTVS 3.370 "CN(O)C(=O)CC[CH](c1ccc(C)cc1)[P](O)(O)=O" IB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)[C@H](CCC(=O)N(C)O)P(=O)(O)O" IB3 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C(CCC(=O)N(C)O)P(=O)(O)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 IB3 "SYSTEMATIC NAME" ACDLabs 12.01 "[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid" IB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(1S)-4-[methyl(oxidanyl)amino]-1-(4-methylphenyl)-4-oxidanylidene-butyl]phosphonic 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 IB3 "Create component" 2012-10-04 PDBJ IB3 "Initial release" 2014-11-26 RCSB #