data_OVY # _chem_comp.id OVY _chem_comp.name "(2E,4S,5R,6R,7S,8R)-5-(acetylamino)-4,6,7,8,9-pentahydroxy-2-(hydroxyimino)nonanoic acid (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H20 N2 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-10 _chem_comp.pdbx_modified_date 2019-09-27 _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 324.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OVY _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 6PPY _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 OVY C01 C1 C 0 1 N N N -21.642 24.858 -14.582 0.234 2.622 -0.235 C01 OVY 1 OVY C02 C2 C 0 1 N N N -22.869 25.171 -15.462 0.131 3.927 0.511 C02 OVY 2 OVY C03 C3 C 0 1 N N R -20.818 23.395 -12.651 0.199 0.186 -0.291 C03 OVY 3 OVY C04 C4 C 0 1 N N R -21.397 23.429 -11.209 1.361 -0.688 0.185 C04 OVY 4 OVY C05 C5 C 0 1 N N S -21.889 24.831 -10.822 2.683 0.037 -0.072 C05 OVY 5 OVY C06 C6 C 0 1 N N R -22.588 25.117 -9.495 3.849 -0.885 0.289 C06 OVY 6 OVY C07 C7 C 0 1 N N N -22.693 26.620 -9.291 5.172 -0.160 0.031 C07 OVY 7 OVY C08 C8 C 0 1 N N S -20.448 21.952 -13.067 -1.124 -0.539 -0.034 C08 OVY 8 OVY C09 C9 C 0 1 N N N -19.809 21.937 -14.456 -2.287 0.350 -0.479 C09 OVY 9 OVY C10 C10 C 0 1 N N N -19.022 20.740 -14.935 -3.583 -0.404 -0.322 C10 OVY 10 OVY C11 C11 C 0 1 N N N -17.572 20.534 -14.480 -4.385 -0.245 0.905 C11 OVY 11 OVY N01 N1 N 0 1 N N N -21.796 23.903 -13.630 0.210 1.456 0.440 N01 OVY 12 OVY N02 N2 N 0 1 N N N -19.473 19.870 -15.759 -3.991 -1.190 -1.265 N02 OVY 13 OVY O01 O1 O 0 1 N N N -20.549 25.458 -14.741 0.334 2.621 -1.444 O01 OVY 14 OVY O02 O2 O 0 1 N N N -20.415 23.051 -10.230 1.349 -1.926 -0.528 O02 OVY 15 OVY O03 O3 O 0 1 N N N -20.767 25.736 -10.876 2.769 0.396 -1.453 O03 OVY 16 OVY O04 O4 O 0 1 N N N -23.879 24.511 -9.689 3.763 -1.243 1.669 O04 OVY 17 OVY O05 O5 O 0 1 N N N -23.937 26.900 -8.605 6.259 -1.059 0.256 O05 OVY 18 OVY O06 O6 O 0 1 N N N -21.641 21.173 -13.086 -1.247 -0.822 1.361 O06 OVY 19 OVY O07 O7 O 0 1 N N N -17.301 21.071 -13.361 -5.544 -0.919 1.044 O07 OVY 20 OVY O08 O8 O 0 1 N N N -16.819 19.909 -15.227 -4.002 0.493 1.790 O08 OVY 21 OVY O09 O9 O 0 1 N N N -20.836 20.050 -16.219 -3.172 -1.425 -2.395 O09 OVY 22 OVY H03 H1 H 0 1 N N N -22.609 25.955 -16.188 1.129 4.272 0.780 H03 OVY 23 OVY H01 H2 H 0 1 N N N -23.177 24.262 -15.999 -0.352 4.671 -0.122 H01 OVY 24 OVY H02 H3 H 0 1 N N N -23.697 25.519 -14.827 -0.459 3.782 1.416 H02 OVY 25 OVY H05 H4 H 0 1 N N N -19.909 24.015 -12.679 0.305 0.381 -1.359 H05 OVY 26 OVY H06 H5 H 0 1 N N N -22.251 22.737 -11.165 1.255 -0.882 1.253 H06 OVY 27 OVY H08 H6 H 0 1 N N N -22.592 25.137 -11.611 2.729 0.938 0.540 H08 OVY 28 OVY H10 H7 H 0 1 N N N -22.039 24.651 -8.663 3.803 -1.786 -0.324 H10 OVY 29 OVY H12 H8 H 0 1 N N N -21.846 26.973 -8.684 5.199 0.191 -1.001 H12 OVY 30 OVY H13 H9 H 0 1 N N N -22.683 27.129 -10.266 5.257 0.691 0.707 H13 OVY 31 OVY H15 H10 H 0 1 N N N -19.733 21.544 -12.338 -1.143 -1.471 -0.597 H15 OVY 32 OVY H18 H11 H 0 1 N N N -19.125 22.798 -14.495 -2.314 1.249 0.137 H18 OVY 33 OVY H17 H12 H 0 1 N N N -20.626 22.084 -15.178 -2.153 0.628 -1.524 H17 OVY 34 OVY H04 H13 H 0 1 N N N -22.703 23.484 -13.586 0.201 1.457 1.410 H04 OVY 35 OVY H07 H14 H 0 1 N N N -20.803 23.083 -9.363 1.440 -1.829 -1.486 H07 OVY 36 OVY H09 H15 H 0 1 N N N -21.053 26.610 -10.639 2.734 -0.358 -2.058 H09 OVY 37 OVY H11 H16 H 0 1 N N N -24.407 24.632 -8.908 3.798 -0.490 2.274 H11 OVY 38 OVY H14 H17 H 0 1 N N N -24.020 27.836 -8.469 7.131 -0.666 0.111 H14 OVY 39 OVY H16 H18 H 0 1 N N N -22.039 21.182 -12.223 -1.316 -0.035 1.918 H16 OVY 40 OVY H1 H19 H 0 1 N N N -16.386 20.924 -13.152 -6.035 -0.783 1.866 H1 OVY 41 OVY H19 H20 H 0 1 N N N -21.062 19.351 -16.822 -3.561 -2.026 -3.046 H19 OVY 42 # # 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 OVY O09 N02 SING N N 1 OVY N02 C10 DOUB N E 2 OVY C02 C01 SING N N 3 OVY O08 C11 DOUB N N 4 OVY C10 C11 SING N N 5 OVY C10 C09 SING N N 6 OVY O01 C01 DOUB N N 7 OVY C01 N01 SING N N 8 OVY C11 O07 SING N N 9 OVY C09 C08 SING N N 10 OVY N01 C03 SING N N 11 OVY O06 C08 SING N N 12 OVY C08 C03 SING N N 13 OVY C03 C04 SING N N 14 OVY C04 C05 SING N N 15 OVY C04 O02 SING N N 16 OVY O03 C05 SING N N 17 OVY C05 C06 SING N N 18 OVY O04 C06 SING N N 19 OVY C06 C07 SING N N 20 OVY C07 O05 SING N N 21 OVY C02 H03 SING N N 22 OVY C02 H01 SING N N 23 OVY C02 H02 SING N N 24 OVY C03 H05 SING N N 25 OVY C04 H06 SING N N 26 OVY C05 H08 SING N N 27 OVY C06 H10 SING N N 28 OVY C07 H12 SING N N 29 OVY C07 H13 SING N N 30 OVY C08 H15 SING N N 31 OVY C09 H18 SING N N 32 OVY C09 H17 SING N N 33 OVY N01 H04 SING N N 34 OVY O02 H07 SING N N 35 OVY O03 H09 SING N N 36 OVY O04 H11 SING N N 37 OVY O05 H14 SING N N 38 OVY O06 H16 SING N N 39 OVY O07 H1 SING N N 40 OVY O09 H19 SING N N 41 # # 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 OVY SMILES ACDLabs 12.01 "C(NC(C(C(C(CO)O)O)O)C(C/C(C(O)=O)=N\O)O)(C)=O" OVY InChI InChI 1.03 "InChI=1S/C11H20N2O9/c1-4(15)12-8(10(19)9(18)7(17)3-14)6(16)2-5(13-22)11(20)21/h6-10,14,16-19,22H,2-3H2,1H3,(H,12,15)(H,20,21)/b13-5+/t6-,7+,8+,9+,10+/m0/s1" OVY InChIKey InChI 1.03 ROZSOFSDDJZICT-HMLDMLNFSA-N OVY SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]([C@@H](O)C\C(=N/O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO" OVY SMILES CACTVS 3.385 "CC(=O)N[CH]([CH](O)CC(=NO)C(O)=O)[CH](O)[CH](O)[CH](O)CO" OVY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@H]([C@H](C/C(=N\O)/C(=O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O" OVY SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(C(CC(=NO)C(=O)O)O)C(C(C(CO)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 OVY "SYSTEMATIC NAME" ACDLabs 12.01 "(2E,4S,5R,6R,7S,8R)-5-(acetylamino)-4,6,7,8,9-pentahydroxy-2-(hydroxyimino)nonanoic acid (non-preferred name)" OVY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{E},4~{S},5~{R},6~{R},7~{S},8~{R})-5-acetamido-2-hydroxyimino-4,6,7,8,9-pentakis(oxidanyl)nonanoic 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 OVY "Create component" 2019-07-10 RCSB OVY "Initial release" 2019-10-02 RCSB ##