data_GYZ # _chem_comp.id GYZ _chem_comp.name "[(~{Z})-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-24 _chem_comp.pdbx_modified_date 2019-02-15 _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 296.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GYZ _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 6HZY _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 GYZ C2 C1 C 0 1 N N S -33.037 -38.574 -31.900 -2.814 -1.253 -0.259 C2 GYZ 1 GYZ C1 C2 C 0 1 N N N -33.444 -39.213 -30.598 -1.737 -0.192 -0.324 C1 GYZ 2 GYZ C10 C3 C 0 1 N N N -30.946 -41.935 -30.444 -3.558 2.974 0.073 C10 GYZ 3 GYZ C5 C4 C 0 1 N N S -31.185 -40.440 -30.419 -3.116 1.560 0.457 C5 GYZ 4 GYZ C4 C5 C 0 1 N N S -30.783 -39.617 -31.659 -4.322 0.618 0.410 C4 GYZ 5 GYZ C3 C6 C 0 1 N N R -31.543 -38.283 -31.759 -3.870 -0.804 0.759 C3 GYZ 6 GYZ O6 O1 O 0 1 N N N -33.832 -37.452 -32.227 -2.243 -2.495 0.157 O6 GYZ 7 GYZ O8 O2 O 0 1 N N N -31.211 -37.494 -32.896 -4.991 -1.688 0.707 O8 GYZ 8 GYZ O9 O3 O 0 1 N N N -31.021 -40.465 -32.770 -4.886 0.631 -0.902 O9 GYZ 9 GYZ O11 O4 O 0 1 N N N -32.514 -40.139 -29.975 -2.123 1.102 -0.467 O11 GYZ 10 GYZ N12 N1 N 0 1 N N N -34.583 -38.953 -30.069 -0.488 -0.508 -0.245 N12 GYZ 11 GYZ O14 O5 O 0 1 N N N -34.962 -39.471 -28.961 0.364 0.360 -0.300 O14 GYZ 12 GYZ C15 C7 C 0 1 N N N -35.645 -38.728 -27.863 1.647 -0.037 -0.212 C15 GYZ 13 GYZ O16 O6 O 0 1 N N N -36.169 -37.647 -28.100 1.911 -1.217 -0.085 O16 GYZ 14 GYZ N17 N2 N 0 1 N N N -35.662 -39.297 -26.636 2.640 0.873 -0.266 N17 GYZ 15 GYZ C18 C8 C 0 1 Y N N -36.253 -38.843 -25.475 3.967 0.473 -0.078 C18 GYZ 16 GYZ C19 C9 C 0 1 Y N N -36.874 -37.589 -25.316 4.393 -0.765 -0.542 C19 GYZ 17 GYZ C20 C10 C 0 1 Y N N -37.477 -37.240 -24.105 5.705 -1.157 -0.355 C20 GYZ 18 GYZ C21 C11 C 0 1 Y N N -37.483 -38.124 -23.028 6.593 -0.319 0.294 C21 GYZ 19 GYZ C22 C12 C 0 1 Y N N -36.878 -39.366 -23.165 6.171 0.914 0.758 C22 GYZ 20 GYZ C23 C13 C 0 1 Y N N -36.269 -39.719 -24.373 4.863 1.314 0.569 C23 GYZ 21 GYZ H1 H1 H 0 1 N N N -33.150 -39.330 -32.691 -3.275 -1.369 -1.239 H1 GYZ 22 GYZ H2 H2 H 0 1 N N N -31.283 -42.377 -29.494 -3.976 2.964 -0.934 H2 GYZ 23 GYZ H3 H3 H 0 1 N N N -31.509 -42.382 -31.276 -4.314 3.322 0.777 H3 GYZ 24 GYZ H4 H4 H 0 1 N N N -29.872 -42.132 -30.580 -2.698 3.644 0.103 H4 GYZ 25 GYZ H5 H5 H 0 1 N N N -30.522 -40.069 -29.623 -2.700 1.570 1.464 H5 GYZ 26 GYZ H6 H6 H 0 1 N N N -29.708 -39.394 -31.586 -5.070 0.949 1.131 H6 GYZ 27 GYZ H7 H7 H 0 1 N N N -31.377 -37.711 -30.834 -3.440 -0.815 1.761 H7 GYZ 28 GYZ H8 H8 H 0 1 N N N -34.742 -37.717 -32.296 -1.566 -2.837 -0.444 H8 GYZ 29 GYZ H9 H9 H 0 1 N N N -30.287 -37.275 -32.871 -4.775 -2.609 0.909 H9 GYZ 30 GYZ H10 H10 H 0 1 N N N -30.532 -41.273 -32.663 -5.194 1.501 -1.190 H10 GYZ 31 GYZ H11 H11 H 0 1 N N N -35.178 -40.169 -26.560 2.434 1.806 -0.435 H11 GYZ 32 GYZ H12 H12 H 0 1 N N N -36.884 -36.890 -26.139 3.700 -1.420 -1.048 H12 GYZ 33 GYZ H13 H13 H 0 1 N N N -37.945 -36.272 -24.002 6.036 -2.119 -0.716 H13 GYZ 34 GYZ H14 H14 H 0 1 N N N -37.953 -37.846 -22.096 7.617 -0.628 0.439 H14 GYZ 35 GYZ H15 H15 H 0 1 N N N -36.878 -40.060 -22.338 6.867 1.566 1.265 H15 GYZ 36 GYZ H16 H16 H 0 1 N N N -35.799 -40.687 -24.463 4.536 2.279 0.927 H16 GYZ 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 GYZ O8 C3 SING N N 1 GYZ O9 C4 SING N N 2 GYZ O6 C2 SING N N 3 GYZ C2 C3 SING N N 4 GYZ C2 C1 SING N N 5 GYZ C3 C4 SING N N 6 GYZ C4 C5 SING N N 7 GYZ C1 N12 DOUB N Z 8 GYZ C1 O11 SING N N 9 GYZ C10 C5 SING N N 10 GYZ C5 O11 SING N N 11 GYZ N12 O14 SING N N 12 GYZ O14 C15 SING N N 13 GYZ O16 C15 DOUB N N 14 GYZ C15 N17 SING N N 15 GYZ N17 C18 SING N N 16 GYZ C18 C19 DOUB Y N 17 GYZ C18 C23 SING Y N 18 GYZ C19 C20 SING Y N 19 GYZ C23 C22 DOUB Y N 20 GYZ C20 C21 DOUB Y N 21 GYZ C22 C21 SING Y N 22 GYZ C2 H1 SING N N 23 GYZ C10 H2 SING N N 24 GYZ C10 H3 SING N N 25 GYZ C10 H4 SING N N 26 GYZ C5 H5 SING N N 27 GYZ C4 H6 SING N N 28 GYZ C3 H7 SING N N 29 GYZ O6 H8 SING N N 30 GYZ O8 H9 SING N N 31 GYZ O9 H10 SING N N 32 GYZ N17 H11 SING N N 33 GYZ C19 H12 SING N N 34 GYZ C20 H13 SING N N 35 GYZ C21 H14 SING N N 36 GYZ C22 H15 SING N N 37 GYZ C23 H16 SING N N 38 # 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 GYZ InChI InChI 1.03 "InChI=1S/C13H16N2O6/c1-7-9(16)10(17)11(18)12(20-7)15-21-13(19)14-8-5-3-2-4-6-8/h2-7,9-11,16-18H,1H3,(H,14,19)/b15-12-/t7-,9+,10+,11-/m0/s1" GYZ InChIKey InChI 1.03 PUWMVMHIUFKDRR-SLDBRONRSA-N GYZ SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1OC(=N\OC(=O)Nc2ccccc2)/[C@@H](O)[C@H](O)[C@@H]1O" GYZ SMILES CACTVS 3.385 "C[CH]1OC(=NOC(=O)Nc2ccccc2)[CH](O)[CH](O)[CH]1O" GYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1[C@H]([C@H]([C@@H](/C(=N/OC(=O)Nc2ccccc2)/O1)O)O)O" GYZ SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(C(C(C(=NOC(=O)Nc2ccccc2)O1)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 GYZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{Z})-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GYZ "Create component" 2018-10-24 RCSB GYZ "Initial release" 2019-02-20 RCSB #