data_LRY # _chem_comp.id LRY _chem_comp.name N-acetylmannosamine-6-phosphate _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-23 _chem_comp.pdbx_modified_date 2014-10-10 _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 301.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LRY _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 4UTU _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 LRY N N N 0 1 N N N 21.039 0.561 37.720 3.328 -0.651 0.507 N LRY 1 LRY P P P 0 1 N N N 19.808 1.838 43.518 -4.497 -0.340 0.021 P LRY 2 LRY C1 C1 C 0 1 N N N 19.026 -0.641 37.372 4.212 1.539 -0.052 C1 LRY 3 LRY O1 O1 O 0 1 N N N 18.228 -1.563 37.463 5.135 1.242 0.667 O1 LRY 4 LRY C2 C2 C 0 1 N N S 20.401 -0.722 37.909 3.102 0.550 -0.301 C2 LRY 5 LRY C3 C3 C 0 1 N N R 20.470 -1.287 39.315 1.762 1.180 0.083 C3 LRY 6 LRY O3 O3 O 0 1 N N N 21.834 -1.637 39.544 1.526 2.331 -0.729 O3 LRY 7 LRY C4 C4 C 0 1 N N S 20.071 -0.345 40.434 0.640 0.163 -0.134 C4 LRY 8 LRY O4 O4 O 0 1 N N N 20.273 -1.066 41.670 0.642 -0.264 -1.497 O4 LRY 9 LRY C5 C5 C 0 1 N N R 18.642 0.092 40.428 -0.707 0.812 0.194 C5 LRY 10 LRY O5 O5 O 0 1 N N N 18.545 1.054 39.339 -0.709 1.240 1.558 O5 LRY 11 LRY C6 C6 C 0 1 N N N 18.200 0.824 41.689 -1.829 -0.204 -0.023 C6 LRY 12 LRY O6 O6 O 0 1 N N N 19.167 1.796 42.091 -3.093 0.433 0.171 O6 LRY 13 LRY C7 C7 C 0 1 N N N 22.060 0.690 36.882 4.134 -1.629 0.051 C7 LRY 14 LRY O7 O7 O 0 1 N N N 22.492 -0.258 36.210 4.673 -1.516 -1.030 O7 LRY 15 LRY C8 C8 C 0 1 N N N 22.725 2.031 36.830 4.366 -2.864 0.883 C8 LRY 16 LRY OP1 OP1 O 0 1 N N N 18.734 2.149 44.499 -5.700 0.647 0.436 OP1 LRY 17 LRY OP2 OP2 O 0 1 N N N 20.461 0.487 43.724 -4.691 -0.811 -1.506 OP2 LRY 18 LRY OP3 OP3 O 0 1 N N N 20.870 2.935 43.418 -4.505 -1.526 0.907 OP3 LRY 19 LRY HN HN H 0 1 N N N 20.708 1.358 38.225 2.899 -0.739 1.373 HN LRY 20 LRY H1 H1 H 0 1 N N N 18.714 0.268 36.880 4.182 2.513 -0.518 H1 LRY 21 LRY H2 H2 H 0 1 N N N 20.939 -1.438 37.271 3.087 0.279 -1.357 H2 LRY 22 LRY H3 H3 H 0 1 N N N 19.838 -2.186 39.366 1.787 1.475 1.133 H3 LRY 23 LRY HO3 HO3 H 0 1 N N N 21.926 -1.998 40.418 1.491 2.143 -1.677 HO3 LRY 24 LRY H4 H4 H 0 1 N N N 20.722 0.541 40.405 0.797 -0.696 0.517 H4 LRY 25 LRY HO4 HO4 H 0 1 N N N 20.034 -0.511 42.403 0.507 0.451 -2.134 HO4 LRY 26 LRY H5 H5 H 0 1 N N N 17.982 -0.769 40.247 -0.864 1.672 -0.457 H5 LRY 27 LRY HO5 HO5 H 0 1 N N N 17.653 1.375 39.278 -0.574 0.525 2.195 HO5 LRY 28 LRY H6 H6 H 0 1 N N N 17.243 1.330 41.493 -1.772 -0.597 -1.038 H6 LRY 29 LRY H6A H6A H 0 1 N N N 18.068 0.093 42.500 -1.722 -1.022 0.689 H6A LRY 30 LRY H8 H8 H 0 1 N N N 23.582 1.989 36.142 3.617 -3.616 0.634 H8 LRY 31 LRY H8A H8A H 0 1 N N N 22.006 2.783 36.474 5.360 -3.260 0.676 H8A LRY 32 LRY H8B H8B H 0 1 N N N 23.075 2.306 37.836 4.288 -2.610 1.940 H8B LRY 33 LRY HOP1 HOP1 H 0 0 N N N 18.904 2.994 44.898 -6.578 0.246 0.370 HOP1 LRY 34 LRY HOP2 HOP2 H 0 0 N N N 21.405 0.592 43.750 -4.696 -0.084 -2.144 HOP2 LRY 35 # 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 LRY C7 N SING N N 1 LRY N C2 SING N N 2 LRY N HN SING N N 3 LRY O6 P SING N N 4 LRY OP3 P DOUB N N 5 LRY P OP2 SING N N 6 LRY P OP1 SING N N 7 LRY C1 O1 DOUB N N 8 LRY C1 C2 SING N N 9 LRY C1 H1 SING N N 10 LRY C2 C3 SING N N 11 LRY C2 H2 SING N N 12 LRY C3 O3 SING N N 13 LRY C3 C4 SING N N 14 LRY C3 H3 SING N N 15 LRY O3 HO3 SING N N 16 LRY C5 C4 SING N N 17 LRY C4 O4 SING N N 18 LRY C4 H4 SING N N 19 LRY O4 HO4 SING N N 20 LRY O5 C5 SING N N 21 LRY C5 C6 SING N N 22 LRY C5 H5 SING N N 23 LRY O5 HO5 SING N N 24 LRY C6 O6 SING N N 25 LRY C6 H6 SING N N 26 LRY C6 H6A SING N N 27 LRY O7 C7 DOUB N N 28 LRY C8 C7 SING N N 29 LRY C8 H8 SING N N 30 LRY C8 H8A SING N N 31 LRY C8 H8B SING N N 32 LRY OP1 HOP1 SING N N 33 LRY OP2 HOP2 SING N N 34 # 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 LRY SMILES ACDLabs 12.01 "O=P(OCC(O)C(O)C(O)C(C=O)NC(=O)C)(O)O" LRY InChI InChI 1.03 "InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/t5-,6-,7-,8-/m1/s1" LRY InChIKey InChI 1.03 QDSLHWJDSQGPEE-WCTZXXKLSA-N LRY SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O" LRY SMILES CACTVS 3.385 "CC(=O)N[CH](C=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O" LRY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O" LRY SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(C=O)C(C(C(COP(=O)(O)O)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 LRY "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-6-O-phosphono-D-mannose" LRY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3S,4R,5S)-5-acetamido-2,3,4-tris(oxidanyl)-6-oxidanylidene-hexyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LRY "Create component" 2014-07-23 EBI LRY "Initial release" 2014-10-15 RCSB #