data_P8E # _chem_comp.id P8E _chem_comp.name "5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H18 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-01 _chem_comp.pdbx_modified_date 2020-07-21 _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 250.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 6X80 _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 P8E C9 C1 C 0 1 N N N 168.018 292.241 176.052 4.190 1.188 0.173 C9 P8E 1 P8E C8 C2 C 0 1 N N S 166.580 291.810 175.790 2.758 1.021 -0.340 C8 P8E 2 P8E C7 C3 C 0 1 N N S 166.309 291.810 174.287 2.209 -0.333 0.113 C7 P8E 3 P8E C6 C4 C 0 1 N N S 166.136 290.381 173.835 0.777 -0.500 -0.399 C6 P8E 4 P8E C5 C5 C 0 1 N N S 165.500 290.359 172.452 0.226 -1.854 0.055 C5 P8E 5 P8E C4 C6 C 0 1 N N S 165.578 289.015 171.798 -1.227 -1.988 -0.410 C4 P8E 6 P8E C3 C7 C 0 1 N N N 166.094 287.954 172.669 -2.040 -0.815 0.145 C3 P8E 7 P8E C2 C8 C 0 1 N N S 167.389 288.322 173.378 -1.402 0.500 -0.313 C2 P8E 8 P8E C1 C9 C 0 1 N N N 168.542 288.080 172.415 -2.161 1.660 0.277 C1 P8E 9 P8E N5 N1 N 0 1 N N N 166.195 291.348 171.587 0.283 -1.941 1.521 N5 P8E 10 P8E N7 N2 N 0 1 N N N 165.092 292.558 174.017 3.051 -1.409 -0.427 N7 P8E 11 P8E O6 O1 O 0 1 N N N 167.439 289.743 173.840 -0.043 0.546 0.126 O6 P8E 12 P8E O1A O2 O 0 1 N N N 168.479 287.122 171.604 -1.578 2.496 0.925 O1A P8E 13 P8E O1B O3 O 0 1 N N N 169.546 288.835 172.418 -3.485 1.763 0.084 O1B P8E 14 P8E O4 O4 O 0 1 N N N 166.433 289.122 170.611 -1.772 -3.218 0.073 O4 P8E 15 P8E O8 O5 O 0 1 N N N 166.391 290.520 176.288 1.939 2.067 0.186 O8 P8E 16 P8E O2 O6 O 0 1 N Y N 168.329 287.443 173.969 -1.444 0.578 -1.740 O2 P8E 17 P8E H91 H1 H 0 1 N N N 168.210 292.240 177.135 4.815 0.389 -0.228 H91 P8E 18 P8E H92 H2 H 0 1 N N N 168.707 291.540 175.557 4.581 2.152 -0.150 H92 P8E 19 P8E H93 H3 H 0 1 N N N 168.176 293.254 175.653 4.194 1.140 1.262 H93 P8E 20 P8E H8 H4 H 0 1 N N N 165.897 292.522 176.277 2.754 1.068 -1.429 H8 P8E 21 P8E H7 H5 H 0 1 N N N 167.163 292.263 173.762 2.212 -0.381 1.202 H7 P8E 22 P8E H6 H6 H 0 1 N N N 165.468 289.863 174.539 0.773 -0.453 -1.488 H6 P8E 23 P8E H5 H7 H 0 1 N N N 164.443 290.647 172.548 0.824 -2.655 -0.380 H5 P8E 24 P8E H4 H8 H 0 1 N N N 164.565 288.735 171.473 -1.264 -1.975 -1.500 H4 P8E 25 P8E H32 H9 H 0 1 N N N 165.333 287.729 173.430 -3.063 -0.872 -0.227 H32 P8E 26 P8E H31 H10 H 0 1 N N N 166.276 287.059 172.056 -2.044 -0.857 1.234 H31 P8E 27 P8E HN51 H11 H 0 0 N N N 166.151 292.252 172.012 -0.075 -2.826 1.845 HN51 P8E 28 P8E HN52 H12 H 0 0 N N N 167.152 291.079 171.475 1.223 -1.786 1.856 HN52 P8E 29 P8E HN72 H14 H 0 0 N N N 165.209 293.505 174.317 2.747 -2.310 -0.089 HN72 P8E 30 P8E HN71 H15 H 0 0 N N N 164.901 292.541 173.036 3.063 -1.386 -1.435 HN71 P8E 31 P8E HO1B H17 H 0 0 N N N 170.161 288.548 171.753 -3.929 2.525 0.482 HO1B P8E 32 P8E HO4 H18 H 0 1 N Y N 166.492 288.275 170.185 -2.692 -3.368 -0.185 HO4 P8E 33 P8E HO8 H19 H 0 1 N N N 166.558 290.513 177.223 2.229 2.956 -0.062 HO8 P8E 34 P8E HO2 H20 H 0 1 N Y N 168.777 286.954 173.289 -1.056 1.387 -2.101 HO2 P8E 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 P8E O4 C4 SING N N 1 P8E N5 C5 SING N N 2 P8E O1A C1 DOUB N N 3 P8E C4 C5 SING N N 4 P8E C4 C3 SING N N 5 P8E C1 O1B SING N N 6 P8E C1 C2 SING N N 7 P8E C5 C6 SING N N 8 P8E C3 C2 SING N N 9 P8E C2 O6 SING N N 10 P8E C6 O6 SING N N 11 P8E C6 C7 SING N N 12 P8E N7 C7 SING N N 13 P8E C7 C8 SING N N 14 P8E C8 C9 SING N N 15 P8E C8 O8 SING N N 16 P8E C2 O2 SING N N 17 P8E C9 H91 SING N N 18 P8E C9 H92 SING N N 19 P8E C9 H93 SING N N 20 P8E C8 H8 SING N N 21 P8E C7 H7 SING N N 22 P8E C6 H6 SING N N 23 P8E C5 H5 SING N N 24 P8E C4 H4 SING N N 25 P8E C3 H32 SING N N 26 P8E C3 H31 SING N N 27 P8E N5 HN51 SING N N 28 P8E N5 HN52 SING N N 29 P8E N7 HN72 SING N N 30 P8E N7 HN71 SING N N 31 P8E O1B HO1B SING N N 32 P8E O4 HO4 SING N N 33 P8E O8 HO8 SING N N 34 P8E O2 HO2 SING N N 35 # # 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 P8E SMILES ACDLabs 12.01 "CC(O)C(C1OC(CC(C1N)O)(O)C(O)=O)N" P8E InChI InChI 1.03 "InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/t3-,4-,5-,6-,7-,9-/m0/s1" P8E InChIKey InChI 1.03 ZFZFJUIKYIVPNP-YXGHPGITSA-N P8E SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)[C@H](N)[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N)C(O)=O" P8E SMILES CACTVS 3.385 "C[CH](O)[CH](N)[CH]1O[C](O)(C[CH](O)[CH]1N)C(O)=O" P8E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)O)O)N)N)O" P8E SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(C1C(C(CC(O1)(C(=O)O)O)O)N)N)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 P8E "SYSTEMATIC NAME" ACDLabs 12.01 "5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid" P8E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},4~{S},5~{S},6~{S})-5-azanyl-6-[(1~{S},2~{S})-1-azanyl-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxylic 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 P8E "Create component" 2020-06-01 RCSB P8E "Initial release" 2020-07-08 RCSB P8E "Modify atom id" 2020-07-21 RCSB ##