data_MN9 # _chem_comp.id MN9 _chem_comp.name "2-(ACETYLAMINO)-2-DEOXY-D-MANNOSE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H15 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-09-05 _chem_comp.pdbx_modified_date 2014-02-14 _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 221.208 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MN9 _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 2WSG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MN9 O1 O1 O 0 1 N N N 4.320 -10.201 8.029 -3.096 1.722 -0.744 O1 MN9 1 MN9 C2 C2 C 0 1 N N S 6.510 -9.253 7.982 -1.260 0.660 0.281 C2 MN9 2 MN9 N2 N2 N 0 1 N N N 6.139 -8.346 9.074 -1.714 -0.492 -0.501 N2 MN9 3 MN9 C7 C7 C 0 1 N N N 6.758 -7.212 9.418 -2.705 -1.276 -0.034 C7 MN9 4 MN9 C C C 0 1 N N N 5.229 -9.740 7.345 -2.142 1.846 -0.014 C MN9 5 MN9 O7 O7 O 0 1 N N N 6.368 -6.502 10.349 -3.222 -1.028 1.035 O7 MN9 6 MN9 C8 C8 C 0 1 N N N 8.013 -6.830 8.648 -3.171 -2.462 -0.839 C8 MN9 7 MN9 C3 C3 C 0 1 N N R 7.165 -10.495 8.580 0.185 0.994 -0.092 C3 MN9 8 MN9 O3 O3 O 0 1 N N N 7.236 -11.574 7.612 0.639 2.096 0.696 O3 MN9 9 MN9 C4 C4 C 0 1 N N S 8.555 -10.114 9.064 1.074 -0.223 0.173 C4 MN9 10 MN9 O4 O4 O 0 1 N N N 9.205 -9.428 8.022 0.966 -0.601 1.547 O4 MN9 11 MN9 C5 C5 C 0 1 N N R 9.432 -11.305 9.461 2.529 0.129 -0.146 C5 MN9 12 MN9 C6 C6 C 0 1 N N N 10.470 -10.779 10.450 3.418 -1.088 0.119 C6 MN9 13 MN9 O6 O6 O 0 1 N N N 9.870 -10.492 11.749 4.787 -0.727 -0.067 O6 MN9 14 MN9 O5 O5 O 0 1 N N N 8.665 -12.320 10.083 2.636 0.507 -1.520 O5 MN9 15 MN9 H81C H81C H 0 0 N N N 7.774 -6.738 7.578 -3.976 -2.154 -1.507 H81C MN9 16 MN9 H82C H82C H 0 0 N N N 8.394 -5.869 9.022 -2.341 -2.851 -1.428 H82C MN9 17 MN9 H83C H83C H 0 0 N N N 8.779 -7.608 8.786 -3.535 -3.238 -0.166 H83C MN9 18 MN9 H2 H2 H 0 1 N N N 5.340 -8.603 9.618 -1.300 -0.691 -1.356 H2 MN9 19 MN9 HA HA H 0 1 N N N 7.176 -8.739 7.273 -1.316 0.422 1.344 HA MN9 20 MN9 H3 H3 H 0 1 N N N 6.558 -10.860 9.422 0.236 1.257 -1.149 H3 MN9 21 MN9 HB HB H 0 1 N N N 7.252 -11.212 6.734 0.621 1.932 1.649 HB MN9 22 MN9 H4 H4 H 0 1 N N N 8.419 -9.503 9.968 0.754 -1.052 -0.458 H4 MN9 23 MN9 HC HC H 0 1 N N N 9.352 -8.525 8.280 1.236 0.090 2.168 HC MN9 24 MN9 H5 H5 H 0 1 N N N 9.901 -11.743 8.568 2.849 0.957 0.485 H5 MN9 25 MN9 HD HD H 0 1 N N N 8.493 -13.015 9.459 2.367 -0.184 -2.141 HD MN9 26 MN9 H61C H61C H 0 0 N N N 11.253 -11.540 10.581 3.268 -1.431 1.143 H61C MN9 27 MN9 H62C H62C H 0 0 N N N 10.891 -9.846 10.048 3.155 -1.888 -0.573 H62C MN9 28 MN9 H6 H6 H 0 1 N N N 10.553 -10.430 12.407 5.410 -1.451 0.085 H6 MN9 29 MN9 H H H 0 1 N N N 5.112 -9.682 6.273 -1.921 2.807 0.426 H MN9 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 MN9 C8 C7 SING N N 1 MN9 C7 O7 DOUB N N 2 MN9 C7 N2 SING N N 3 MN9 N2 C2 SING N N 4 MN9 C2 C SING N N 5 MN9 C2 C3 SING N N 6 MN9 C O1 DOUB N N 7 MN9 C3 O3 SING N N 8 MN9 C3 C4 SING N N 9 MN9 C4 O4 SING N N 10 MN9 C4 C5 SING N N 11 MN9 C5 O5 SING N N 12 MN9 C5 C6 SING N N 13 MN9 C6 O6 SING N N 14 MN9 C H SING N N 15 MN9 C8 H81C SING N N 16 MN9 C8 H82C SING N N 17 MN9 C8 H83C SING N N 18 MN9 N2 H2 SING N N 19 MN9 C2 HA SING N N 20 MN9 C3 H3 SING N N 21 MN9 O3 HB SING N N 22 MN9 C4 H4 SING N N 23 MN9 O4 HC SING N N 24 MN9 C5 H5 SING N N 25 MN9 O5 HD SING N N 26 MN9 C6 H61C SING N N 27 MN9 C6 H62C SING N N 28 MN9 O6 H6 SING N N 29 # 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 MN9 SMILES ACDLabs 10.04 "O=CC(NC(=O)C)C(O)C(O)C(O)CO" MN9 SMILES_CANONICAL CACTVS 3.352 "CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO" MN9 SMILES CACTVS 3.352 "CC(=O)N[CH](C=O)[CH](O)[CH](O)[CH](O)CO" MN9 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O" MN9 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)NC(C=O)C(C(C(CO)O)O)O" MN9 InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t5-,6-,7-,8-/m1/s1" MN9 InChIKey InChI 1.03 MBLBDJOUHNCFQT-WCTZXXKLSA-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 MN9 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)-2-deoxy-D-mannose" MN9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxo-hexan-2-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 MN9 "Create component" 2009-09-05 EBI MN9 "Modify descriptor" 2011-06-04 RCSB MN9 "Initial release" 2014-02-19 RCSB #