data_NOK # _chem_comp.id NOK _chem_comp.name 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-19 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 204.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NOK _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 2VC9 _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 NOK C8 C8 C 0 1 N N N 14.734 -6.484 8.817 4.626 0.294 -0.540 C8 NOK 1 NOK C7 C7 C 0 1 N N N 15.956 -5.914 8.116 3.256 0.463 0.064 C7 NOK 2 NOK O7 O7 O 0 1 N N N 16.213 -6.266 6.970 3.109 1.158 1.048 O7 NOK 3 NOK N2 N2 N 0 1 N N N 16.682 -5.053 8.833 2.194 -0.156 -0.488 N2 NOK 4 NOK C2 C2 C 0 1 N N S 17.882 -4.387 8.306 0.862 0.009 0.100 C2 NOK 5 NOK C1 C1 C 0 1 N N N 17.688 -2.871 8.432 0.217 1.284 -0.448 C1 NOK 6 NOK N5 N5 N 0 1 N N N 18.851 -2.177 7.830 -1.127 1.439 0.125 N5 NOK 7 NOK C5 C5 C 0 1 N N R 20.176 -2.542 8.404 -1.997 0.317 -0.251 C5 NOK 8 NOK C6 C6 C 0 1 N N N 21.292 -1.907 7.563 -3.395 0.539 0.329 C6 NOK 9 NOK O6 O6 O 0 1 N N N 21.324 -2.480 6.257 -3.983 1.693 -0.276 O6 NOK 10 NOK C4 C4 C 0 1 N N R 20.385 -4.067 8.487 -1.417 -0.987 0.302 C4 NOK 11 NOK O4 O4 O 0 1 N N N 21.566 -4.306 9.274 -2.253 -2.081 -0.081 O4 NOK 12 NOK C3 C3 C 0 1 N N R 19.149 -4.801 9.061 -0.010 -1.196 -0.265 C3 NOK 13 NOK O3 O3 O 0 1 N N N 19.315 -6.221 9.016 0.558 -2.383 0.293 O3 NOK 14 NOK H8C1 1H8C H 0 0 N N N 14.955 -6.622 9.886 5.351 0.865 0.038 H8C1 NOK 15 NOK H8C2 2H8C H 0 0 N N N 13.889 -5.789 8.704 4.900 -0.761 -0.527 H8C2 NOK 16 NOK H8C3 3H8C H 0 0 N N N 14.474 -7.454 8.369 4.616 0.654 -1.569 H8C3 NOK 17 NOK H2 H2 H 0 1 N N N 16.397 -4.852 9.770 2.312 -0.711 -1.275 H2 NOK 18 NOK HA HA H 0 1 N N N 18.012 -4.686 7.255 0.949 0.081 1.184 HA NOK 19 NOK H1C1 1H1C H 0 0 N N N 16.769 -2.573 7.906 0.828 2.145 -0.178 H1C1 NOK 20 NOK H1C2 2H1C H 0 0 N N N 17.605 -2.597 9.494 0.143 1.217 -1.533 H1C2 NOK 21 NOK H3 H3 H 0 1 N N N 19.046 -4.508 10.116 -0.065 -1.292 -1.349 H3 NOK 22 NOK H5 H5 H 0 1 N N N 18.870 -2.407 6.857 -1.083 1.542 1.128 H5 NOK 23 NOK HB HB H 0 1 N N N 20.208 -2.155 9.433 -2.059 0.254 -1.337 HB NOK 24 NOK H6C1 1H6C H 0 0 N N N 21.107 -0.826 7.477 -4.016 -0.334 0.126 H6C1 NOK 25 NOK H6C2 2H6C H 0 0 N N N 22.258 -2.092 8.056 -3.322 0.691 1.406 H6C2 NOK 26 NOK H4 H4 H 0 1 N N N 20.518 -4.476 7.475 -1.367 -0.931 1.390 H4 NOK 27 NOK H6 H6 H 0 1 N N N 21.331 -1.787 5.607 -4.873 1.895 0.045 H6 NOK 28 NOK HC HC H 0 1 N N N 22.323 -4.359 8.702 -1.945 -2.941 0.236 HC NOK 29 NOK HD HD H 0 1 N N N 19.352 -6.507 8.111 0.056 -3.187 0.101 HD NOK 30 # 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 NOK C8 C7 SING N N 1 NOK C7 O7 DOUB N N 2 NOK C7 N2 SING N N 3 NOK N2 C2 SING N N 4 NOK C2 C1 SING N N 5 NOK C2 C3 SING N N 6 NOK C1 N5 SING N N 7 NOK N5 C5 SING N N 8 NOK C5 C6 SING N N 9 NOK C5 C4 SING N N 10 NOK C6 O6 SING N N 11 NOK C4 O4 SING N N 12 NOK C4 C3 SING N N 13 NOK C3 O3 SING N N 14 NOK C8 H8C1 SING N N 15 NOK C8 H8C2 SING N N 16 NOK C8 H8C3 SING N N 17 NOK N2 H2 SING N N 18 NOK C2 HA SING N N 19 NOK C1 H1C1 SING N N 20 NOK C1 H1C2 SING N N 21 NOK C3 H3 SING N N 22 NOK N5 H5 SING N N 23 NOK C5 HB SING N N 24 NOK C6 H6C1 SING N N 25 NOK C6 H6C2 SING N N 26 NOK C4 H4 SING N N 27 NOK O6 H6 SING N N 28 NOK O4 HC SING N N 29 NOK O3 HD SING N N 30 # 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 NOK SMILES ACDLabs 10.04 "O=C(NC1C(O)C(O)C(NC1)CO)C" NOK SMILES_CANONICAL CACTVS 3.341 "CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O" NOK SMILES CACTVS 3.341 "CC(=O)N[CH]1CN[CH](CO)[CH](O)[CH]1O" NOK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO" NOK SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NC1CNC(C(C1O)O)CO" NOK InChI InChI 1.03 "InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1" NOK InChIKey InChI 1.03 GBRAQQUMMCVTAV-LXGUWJNJSA-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 NOK "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide" NOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NOK "Create component" 2007-09-19 RCSB NOK "Modify descriptor" 2011-06-04 RCSB #