data_BIX # _chem_comp.id BIX _chem_comp.name "(2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H18 N O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 311.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BIX _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 3BI0 _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 BIX C2 C2 C 0 1 N N S 20.653 46.680 44.262 -4.603 -0.721 -0.586 C2 BIX 1 BIX C5 C5 C 0 1 N N N 18.811 44.950 44.687 -2.115 -0.503 -0.663 C5 BIX 2 BIX C3 C3 C 0 1 N N N 20.404 47.084 45.685 -5.827 -0.516 0.268 C3 BIX 3 BIX C4 C4 C 0 1 N N N 19.502 45.829 43.673 -3.373 -0.184 0.147 C4 BIX 4 BIX C1 C1 C 0 1 N N N 16.382 45.116 42.937 0.859 -0.371 -0.678 C1 BIX 5 BIX O1 O1 O 0 1 N N N 20.988 46.478 46.596 -6.095 -1.367 1.272 O1 BIX 6 BIX OE2 OE2 O 0 1 N N N 13.080 47.129 39.581 6.931 -0.920 0.561 OE2 BIX 7 BIX CD CD C 0 1 N N N 13.921 47.683 40.326 5.747 -1.064 -0.055 CD BIX 8 BIX OE1 OE1 O 0 1 N N N 13.888 48.915 40.537 5.656 -1.774 -1.029 OE1 BIX 9 BIX CG CG C 0 1 N N N 15.022 46.898 41.068 4.533 -0.341 0.467 CG BIX 10 BIX CB CB C 0 1 N N N 14.773 45.395 40.922 3.324 -0.675 -0.410 CB BIX 11 BIX CA CA C 0 1 N N S 15.958 44.571 41.514 2.091 0.059 0.121 CA BIX 12 BIX C C C 0 1 N N N 17.089 44.632 40.499 2.290 1.546 -0.025 C BIX 13 BIX OC OC O 0 1 N N N 17.092 43.853 39.485 3.317 2.149 0.594 OC BIX 14 BIX O O O 0 1 N N N 17.972 45.482 40.652 1.525 2.194 -0.698 O BIX 15 BIX P6 P6 P 0 1 N N S 17.582 43.997 43.787 -0.650 0.138 0.211 P6 BIX 16 BIX O61 O61 O 0 1 N N N 18.285 43.117 42.695 -0.720 1.745 0.271 O61 BIX 17 BIX O6 O6 O 0 1 N N N 16.777 43.220 44.773 -0.619 -0.407 1.587 O6 BIX 18 BIX N N N 0 1 N N N 21.866 45.866 44.310 -4.767 -0.004 -1.857 N BIX 19 BIX O3 O3 O 0 1 N N N 19.635 47.972 45.951 -6.567 0.414 0.050 O3 BIX 20 BIX H2 H2 H 0 1 N N N 20.738 47.571 43.623 -4.472 -1.785 -0.784 H2 BIX 21 BIX H5 H5 H 0 1 N N N 19.536 44.281 45.173 -2.024 -1.583 -0.782 H5 BIX 22 BIX H5A H5A H 0 1 N N N 18.342 45.553 45.479 -2.187 -0.034 -1.645 H5A BIX 23 BIX H4 H4 H 0 1 N N N 18.753 46.515 43.251 -3.464 0.896 0.266 H4 BIX 24 BIX H4A H4A H 0 1 N N N 19.947 45.163 42.920 -3.301 -0.652 1.129 H4A BIX 25 BIX H1 H1 H 0 1 N N N 16.854 46.101 42.808 0.879 0.102 -1.660 H1 BIX 26 BIX H1A H1A H 0 1 N N N 15.477 45.177 43.559 0.862 -1.455 -0.796 H1A BIX 27 BIX HG HG H 0 1 N N N 16.003 47.149 40.637 4.336 -0.655 1.492 HG BIX 28 BIX HGA HGA H 0 1 N N N 15.006 47.168 42.134 4.712 0.734 0.444 HGA BIX 29 BIX HB HB H 0 1 N N N 13.851 45.132 41.460 3.521 -0.361 -1.435 HB BIX 30 BIX HBA HBA H 0 1 N N N 14.680 45.157 39.852 3.145 -1.750 -0.387 HBA BIX 31 BIX HA HA H 0 1 N N N 15.669 43.523 41.683 1.946 -0.187 1.173 HA BIX 32 BIX HN HN H 0 1 N N N 22.180 45.680 43.379 -5.535 -0.384 -2.391 HN BIX 33 BIX HNA HNA H 0 1 N N N 22.578 46.359 44.810 -4.891 0.985 -1.701 HNA BIX 34 BIX H15 H15 H 0 1 N N N 12.475 47.780 39.246 7.681 -1.403 0.190 H15 BIX 35 BIX H16 H16 H 0 1 N N N 20.720 46.833 47.436 -6.892 -1.194 1.792 H16 BIX 36 BIX H17 H17 H 0 1 N N N 17.841 44.051 38.935 3.404 3.104 0.471 H17 BIX 37 BIX H18 H18 H 0 1 N N N 18.427 43.636 41.912 -0.744 2.170 -0.597 H18 BIX 38 # 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 BIX C2 C3 SING N N 1 BIX C2 C4 SING N N 2 BIX C2 N SING N N 3 BIX C2 H2 SING N N 4 BIX C5 C4 SING N N 5 BIX C5 P6 SING N N 6 BIX C5 H5 SING N N 7 BIX C5 H5A SING N N 8 BIX C3 O1 SING N N 9 BIX C3 O3 DOUB N N 10 BIX C4 H4 SING N N 11 BIX C4 H4A SING N N 12 BIX C1 CA SING N N 13 BIX C1 P6 SING N N 14 BIX C1 H1 SING N N 15 BIX C1 H1A SING N N 16 BIX OE2 CD SING N N 17 BIX CD OE1 DOUB N N 18 BIX CD CG SING N N 19 BIX CG CB SING N N 20 BIX CG HG SING N N 21 BIX CG HGA SING N N 22 BIX CB CA SING N N 23 BIX CB HB SING N N 24 BIX CB HBA SING N N 25 BIX CA C SING N N 26 BIX CA HA SING N N 27 BIX C OC SING N N 28 BIX C O DOUB N N 29 BIX P6 O61 SING N N 30 BIX P6 O6 DOUB N N 31 BIX N HN SING N N 32 BIX N HNA SING N N 33 BIX OE2 H15 SING N N 34 BIX O1 H16 SING N N 35 BIX OC H17 SING N N 36 BIX O61 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 BIX SMILES ACDLabs 10.04 "O=C(O)CCC(C(=O)O)CP(=O)(O)CCC(C(=O)O)N" BIX SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CC[P@@](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O" BIX SMILES CACTVS 3.341 "N[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O" BIX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)[C@H](C[P@](=O)(CC[C@@H](C(=O)O)N)O)C(=O)O" BIX SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)O)C(CP(=O)(CCC(C(=O)O)N)O)C(=O)O" BIX InChI InChI 1.03 "InChI=1S/C10H18NO8P/c11-7(10(16)17)3-4-20(18,19)5-6(9(14)15)1-2-8(12)13/h6-7H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1" BIX InChIKey InChI 1.03 YLHAQDFYEKJARV-RQJHMYQMSA-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 BIX "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid" BIX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[[(3S)-3-amino-4-hydroxy-4-oxo-butyl]-hydroxy-phosphoryl]methyl]pentanedioic 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 BIX "Create component" 2007-11-30 RCSB BIX "Modify descriptor" 2011-06-04 RCSB #