data_8DX # _chem_comp.id 8DX _chem_comp.name "(2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _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 275.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8DX _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 3FVK _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 8DX O O O 0 1 N N N -3.618 2.443 -11.092 4.117 -1.759 0.196 O 8DX 1 8DX C C C 0 1 N N N -4.102 3.501 -10.638 3.791 -0.597 0.139 C 8DX 2 8DX OXT OXT O 0 1 N N N -3.439 4.354 -9.996 4.662 0.362 0.491 OXT 8DX 3 8DX CA CA C 0 1 N N S -5.575 3.721 -10.846 2.409 -0.225 -0.332 CA 8DX 4 8DX N N N 0 1 N N N -5.995 4.995 -10.277 1.835 -1.340 -1.095 N 8DX 5 8DX CB CB C 0 1 N N N -5.868 3.628 -12.349 1.522 0.076 0.878 CB 8DX 6 8DX CAS CAS C 0 1 N N R -7.341 3.391 -12.713 0.157 0.574 0.398 CAS 8DX 7 8DX CAJ CAJ C 0 1 N N N -7.532 3.387 -14.231 -0.701 0.999 1.607 CAJ 8DX 8 8DX CAN CAN C 0 1 N N N -7.898 2.110 -12.109 0.338 1.742 -0.537 CAN 8DX 9 8DX OAC OAC O 0 1 N N N -9.106 2.106 -11.740 0.584 1.528 -1.839 OAC 8DX 10 8DX OAE OAE O 0 1 N N N -7.129 1.123 -11.993 0.262 2.872 -0.115 OAE 8DX 11 8DX OAL OAL O 0 1 N N N -8.116 4.482 -12.228 -0.544 -0.490 -0.273 OAL 8DX 12 8DX CAR CAR C 0 1 N N R -8.386 5.391 -13.277 -1.366 -1.122 0.720 CAR 8DX 13 8DX CAQ CAQ C 0 1 N N R -8.544 4.491 -14.494 -1.932 0.050 1.546 CAQ 8DX 14 8DX CAH CAH C 0 1 N N N -9.611 6.192 -12.864 -2.458 -1.973 0.105 CAH 8DX 15 8DX CAP CAP C 0 1 N N S -10.894 5.371 -12.978 -3.468 -1.100 -0.643 CAP 8DX 16 8DX OAF OAF O 0 1 N N N -10.922 4.326 -11.987 -2.819 -0.434 -1.728 OAF 8DX 17 8DX CAG CAG C 0 1 N N N -10.964 4.783 -14.384 -4.024 -0.064 0.342 CAG 8DX 18 8DX OAK OAK O 0 1 N N N -9.848 3.903 -14.575 -2.944 0.740 0.812 OAK 8DX 19 8DX HOXT HOXT H 0 0 N N N -2.538 4.063 -9.920 5.538 0.074 0.782 HOXT 8DX 20 8DX HA HA H 0 1 N N N -6.155 2.947 -10.323 2.468 0.659 -0.968 HA 8DX 21 8DX HN HN H 0 1 N N N -6.091 4.902 -9.286 2.367 -1.517 -1.934 HN 8DX 22 8DX HNA HNA H 0 1 N N N -5.309 5.693 -10.481 1.770 -2.172 -0.527 HNA 8DX 23 8DX HB HB H 0 1 N N N -5.560 4.579 -12.808 1.391 -0.832 1.467 HB 8DX 24 8DX HBA HBA H 0 1 N N N -5.313 2.753 -12.719 1.993 0.843 1.492 HBA 8DX 25 8DX HAJ HAJ H 0 1 N N N -6.583 3.587 -14.750 -0.150 0.852 2.536 HAJ 8DX 26 8DX HAJA HAJA H 0 0 N N N -7.877 2.411 -14.603 -1.014 2.038 1.507 HAJA 8DX 27 8DX HOAC HOAC H 0 0 N N N -9.323 1.257 -11.373 0.692 2.308 -2.400 HOAC 8DX 28 8DX HAR HAR H 0 1 N N N -7.619 6.146 -13.505 -0.746 -1.751 1.358 HAR 8DX 29 8DX HAQ HAQ H 0 1 N N N -8.400 5.049 -15.431 -2.267 -0.263 2.535 HAQ 8DX 30 8DX HAH HAH H 0 1 N N N -9.488 6.509 -11.818 -2.012 -2.683 -0.591 HAH 8DX 31 8DX HAHA HAHA H 0 0 N N N -9.697 7.057 -13.538 -2.973 -2.522 0.895 HAHA 8DX 32 8DX HAP HAP H 0 1 N N N -11.766 6.017 -12.799 -4.280 -1.719 -1.023 HAP 8DX 33 8DX HOAF HOAF H 0 0 N N N -10.928 3.480 -12.419 -3.404 0.138 -2.245 HOAF 8DX 34 8DX HAG HAG H 0 1 N N N -11.903 4.222 -14.504 -4.756 0.566 -0.163 HAG 8DX 35 8DX HAGA HAGA H 0 0 N N N -10.932 5.592 -15.128 -4.494 -0.574 1.184 HAGA 8DX 36 # 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 8DX O C DOUB N N 1 8DX C OXT SING N N 2 8DX C CA SING N N 3 8DX CA N SING N N 4 8DX CA CB SING N N 5 8DX CB CAS SING N N 6 8DX CAS CAJ SING N N 7 8DX CAS CAN SING N N 8 8DX CAS OAL SING N N 9 8DX CAJ CAQ SING N N 10 8DX CAN OAC SING N N 11 8DX CAN OAE DOUB N N 12 8DX OAL CAR SING N N 13 8DX CAR CAQ SING N N 14 8DX CAR CAH SING N N 15 8DX CAQ OAK SING N N 16 8DX CAH CAP SING N N 17 8DX CAP OAF SING N N 18 8DX CAP CAG SING N N 19 8DX CAG OAK SING N N 20 8DX OXT HOXT SING N N 21 8DX CA HA SING N N 22 8DX N HN SING N N 23 8DX N HNA SING N N 24 8DX CB HB SING N N 25 8DX CB HBA SING N N 26 8DX CAJ HAJ SING N N 27 8DX CAJ HAJA SING N N 28 8DX OAC HOAC SING N N 29 8DX CAR HAR SING N N 30 8DX CAQ HAQ SING N N 31 8DX CAH HAH SING N N 32 8DX CAH HAHA SING N N 33 8DX CAP HAP SING N N 34 8DX OAF HOAF SING N N 35 8DX CAG HAG SING N N 36 8DX CAG HAGA 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 8DX SMILES ACDLabs 10.04 "O=C(O)C(N)CC2(OC1C(OCC(O)C1)C2)C(=O)O" 8DX SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)C[C@H]2O1)C(O)=O)C(O)=O" 8DX SMILES CACTVS 3.341 "N[CH](C[C]1(C[CH]2OC[CH](O)C[CH]2O1)C(O)=O)C(O)=O" 8DX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O" 8DX SMILES "OpenEye OEToolkits" 1.5.0 "C1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O" 8DX InChI InChI 1.03 "InChI=1S/C11H17NO7/c12-6(9(14)15)2-11(10(16)17)3-8-7(19-11)1-5(13)4-18-8/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6-,7+,8+,11+/m0/s1" 8DX InChIKey InChI 1.03 JVLNPAVKDNEYGY-NRURWVQNSA-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 8DX "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3aR,6S,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)" 8DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic 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 8DX "Create component" 2009-01-20 PDBJ 8DX "Modify descriptor" 2011-06-04 RCSB #