data_9DX # _chem_comp.id 9DX _chem_comp.name "(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-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 9DX _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 3FVN _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 9DX OAC OAC O 0 1 N N N -7.056 17.767 19.497 -0.357 1.066 1.988 OAC 9DX 1 9DX CAN CAN C 0 1 N N N -7.773 16.738 19.451 -0.183 1.533 0.742 CAN 9DX 2 9DX OAE OAE O 0 1 N N N -8.881 16.696 18.879 -0.056 2.720 0.554 OAE 9DX 3 9DX CAS CAS C 0 1 N N R -7.270 15.458 20.161 -0.147 0.578 -0.423 CAS 9DX 4 9DX CB CB C 0 1 N N N -5.813 15.190 19.851 -1.572 0.267 -0.885 CB 9DX 5 9DX CA CA C 0 1 N N S -5.493 15.116 18.353 -2.394 -0.237 0.303 CA 9DX 6 9DX N N N 0 1 N N N -5.884 13.797 17.758 -1.848 -1.519 0.768 N 9DX 7 9DX C C C 0 1 N N N -4.027 15.348 18.155 -3.827 -0.426 -0.122 C 9DX 8 9DX OXT OXT O 0 1 N N N -3.518 16.388 18.622 -4.236 -1.530 -0.394 OXT 9DX 9 9DX O O O 0 1 N N N -3.360 14.493 17.489 -4.650 0.632 -0.200 O 9DX 10 9DX OAL OAL O 0 1 N N N -8.070 14.316 19.784 0.516 -0.636 -0.038 OAL 9DX 11 9DX CAR CAR C 0 1 N N R -8.790 13.813 20.889 1.643 -0.850 -0.888 CAR 9DX 12 9DX CAP CAP C 0 1 N N R -10.251 13.593 20.477 2.778 -1.563 -0.178 CAP 9DX 13 9DX OAF OAF O 0 1 N N N -10.739 14.567 19.553 2.277 -2.751 0.437 OAF 9DX 14 9DX CAH CAH C 0 1 N N N -11.193 13.749 21.684 3.393 -0.660 0.894 CAH 9DX 15 9DX CAG CAG C 0 1 N N N -11.060 15.175 22.304 3.854 0.638 0.220 CAG 9DX 16 9DX OAK OAK O 0 1 N N N -9.821 15.788 21.897 2.720 1.276 -0.362 OAK 9DX 17 9DX CAQ CAQ C 0 1 N N R -8.682 14.889 21.962 2.062 0.543 -1.396 CAQ 9DX 18 9DX CAJ CAJ C 0 1 N N N -7.436 15.659 21.669 0.658 1.200 -1.586 CAJ 9DX 19 9DX HOAC HOAC H 0 0 N N N -7.490 18.477 19.038 -0.373 1.717 2.703 HOAC 9DX 20 9DX HB HB H 0 1 N N N -5.219 16.008 20.284 -2.029 1.172 -1.286 HB 9DX 21 9DX HBA HBA H 0 1 N N N -5.572 14.205 20.278 -1.544 -0.500 -1.659 HBA 9DX 22 9DX HA HA H 0 1 N N N -6.078 15.893 17.839 -2.349 0.493 1.112 HA 9DX 23 9DX HN HN H 0 1 N N N -5.971 13.891 16.766 -2.333 -1.841 1.592 HN 9DX 24 9DX HNA HNA H 0 1 N N N -5.183 13.116 17.968 -1.879 -2.212 0.036 HNA 9DX 25 9DX HO HO H 0 1 N N N -2.457 14.780 17.419 -5.560 0.461 -0.477 HO 9DX 26 9DX HAR HAR H 0 1 N N N -8.401 12.850 21.252 1.332 -1.446 -1.746 HAR 9DX 27 9DX HAP HAP H 0 1 N N N -10.250 12.585 20.036 3.545 -1.831 -0.905 HAP 9DX 28 9DX HOAF HOAF H 0 0 N N N -10.847 15.400 19.998 2.948 -3.262 0.912 HOAF 9DX 29 9DX HAH HAH H 0 1 N N N -12.231 13.596 21.353 2.647 -0.434 1.656 HAH 9DX 30 9DX HAHA HAHA H 0 0 N N N -10.921 13.004 22.446 4.247 -1.160 1.351 HAHA 9DX 31 9DX HAG HAG H 0 1 N N N -11.900 15.797 21.961 4.303 1.296 0.963 HAG 9DX 32 9DX HAGA HAGA H 0 0 N N N -11.072 15.090 23.401 4.583 0.408 -0.557 HAGA 9DX 33 9DX HAQ HAQ H 0 1 N N N -8.660 14.435 22.964 2.649 0.498 -2.314 HAQ 9DX 34 9DX HAJ HAJ H 0 1 N N N -6.573 15.272 22.231 0.226 0.925 -2.549 HAJ 9DX 35 9DX HAJA HAJA H 0 0 N N N -7.498 16.717 21.964 0.716 2.284 -1.483 HAJA 9DX 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 9DX OAC CAN SING N N 1 9DX CAN OAE DOUB N N 2 9DX CAN CAS SING N N 3 9DX CAS CB SING N N 4 9DX CAS OAL SING N N 5 9DX CAS CAJ SING N N 6 9DX CB CA SING N N 7 9DX CA N SING N N 8 9DX CA C SING N N 9 9DX C OXT DOUB N N 10 9DX C O SING N N 11 9DX OAL CAR SING N N 12 9DX CAR CAP SING N N 13 9DX CAR CAQ SING N N 14 9DX CAP OAF SING N N 15 9DX CAP CAH SING N N 16 9DX CAH CAG SING N N 17 9DX CAG OAK SING N N 18 9DX OAK CAQ SING N N 19 9DX CAQ CAJ SING N N 20 9DX OAC HOAC SING N N 21 9DX CB HB SING N N 22 9DX CB HBA SING N N 23 9DX CA HA SING N N 24 9DX N HN SING N N 25 9DX N HNA SING N N 26 9DX O HO SING N N 27 9DX CAR HAR SING N N 28 9DX CAP HAP SING N N 29 9DX OAF HOAF SING N N 30 9DX CAH HAH SING N N 31 9DX CAH HAHA SING N N 32 9DX CAG HAG SING N N 33 9DX CAG HAGA SING N N 34 9DX CAQ HAQ SING N N 35 9DX CAJ HAJ SING N N 36 9DX CAJ HAJA 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 9DX SMILES ACDLabs 10.04 "O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O" 9DX SMILES_CANONICAL CACTVS 3.341 "N[C@@H](C[C@@]1(C[C@H]2OCC[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O" 9DX SMILES CACTVS 3.341 "N[CH](C[C]1(C[CH]2OCC[CH](O)[CH]2O1)C(O)=O)C(O)=O" 9DX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CO[C@@H]2C[C@](O[C@@H]2[C@@H]1O)(C[C@@H](C(=O)O)N)C(=O)O" 9DX SMILES "OpenEye OEToolkits" 1.5.0 "C1COC2CC(OC2C1O)(CC(C(=O)O)N)C(=O)O" 9DX InChI InChI 1.03 "InChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1" 9DX InChIKey InChI 1.03 KHYCZTHJICFSLU-XMURUDDGSA-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 9DX "SYSTEMATIC NAME" ACDLabs 10.04 "(2R,3aR,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-7-hydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)" 9DX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-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 9DX "Create component" 2009-01-20 PDBJ 9DX "Modify descriptor" 2011-06-04 RCSB #