data_ALI # _chem_comp.id ALI _chem_comp.name "METHYL N-ACETYL ALLOSAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-10 _chem_comp.pdbx_modified_date 2021-03-13 _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 200.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ALI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1HKM _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 ALI C1 C1 C 0 1 N N S 8.794 66.606 1.202 -0.274 1.240 0.018 C1 ALI 1 ALI C2 C2 C 0 1 N N R 7.420 67.320 1.156 1.146 0.811 -0.447 C2 ALI 2 ALI C3 C3 C 0 1 N N R 6.388 66.229 0.863 1.699 -0.090 0.661 C3 ALI 3 ALI C4 C4 C 0 1 N N R 7.131 65.195 0.018 0.514 -0.535 1.528 C4 ALI 4 ALI C5 C5 C 0 1 N N R 8.458 65.177 0.767 -0.750 0.090 0.924 C5 ALI 5 ALI C6 C6 C 0 1 N N N 9.592 64.507 -0.016 -1.649 0.634 2.036 C6 ALI 6 ALI C7 C7 C 0 1 N N N 8.288 67.410 3.259 -0.361 0.262 -2.026 C7 ALI 7 ALI C8 C8 C 0 1 N N N 9.444 67.311 5.260 -0.274 -1.170 -3.826 C8 ALI 8 ALI N2 N2 N 0 1 N N N 7.288 67.828 2.511 0.858 0.014 -1.652 N2 ALI 9 ALI N7 N7 N 0 1 N N N 8.422 67.755 4.545 -0.942 -0.323 -3.113 N7 ALI 10 ALI O3 O3 O 0 1 N N N 5.308 66.782 0.106 2.637 0.636 1.457 O3 ALI 11 ALI O4 O4 O 0 1 N N N 6.551 63.872 -0.035 0.405 -1.960 1.514 O4 ALI 12 ALI O6 O6 O 0 1 N N N 9.825 65.214 -1.228 -2.068 -0.440 2.880 O6 ALI 13 ALI O7 O7 O 0 1 N N N 9.187 66.613 2.614 -0.999 1.154 -1.239 O7 ALI 14 ALI H1 H1 H 0 1 N N N 9.590 67.050 0.586 -0.322 2.224 0.485 H1 ALI 15 ALI H2 H2 H 0 1 N N N 7.302 68.119 0.409 1.796 1.661 -0.655 H2 ALI 16 ALI H3 H3 H 0 1 N N N 5.970 65.793 1.782 2.185 -0.962 0.221 H3 ALI 17 ALI HA HA H 0 1 N N N 7.149 65.460 -1.049 0.650 -0.184 2.551 HA ALI 18 ALI H5 H5 H 0 1 N N N 8.348 64.545 1.661 -1.291 -0.651 0.335 H5 ALI 19 ALI H6C1 1H6C H 0 0 N N N 10.509 64.513 0.592 -2.524 1.111 1.594 H6C1 ALI 20 ALI H6C2 2H6C H 0 0 N N N 9.308 63.470 -0.250 -1.096 1.365 2.626 H6C2 ALI 21 ALI H8C1 1H8C H 0 0 N N N 10.167 66.675 4.814 -0.734 -1.634 -4.687 H8C1 ALI 22 ALI H8C2 2H8C H 0 0 N N N 9.540 67.591 6.279 0.744 -1.415 -3.561 H8C2 ALI 23 ALI HB HB H 0 1 N N N 4.763 66.049 -0.276 2.950 0.030 2.143 HB ALI 24 ALI H4 H4 H 0 1 N N N 5.564 63.944 -0.032 1.221 -2.306 1.902 H4 ALI 25 ALI H6 H6 H 0 1 N N N 8.958 65.455 -1.642 -2.630 -0.054 3.565 H6 ALI 26 # # 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 ALI C1 C2 SING N N 1 ALI C1 C5 SING N N 2 ALI C1 O7 SING N N 3 ALI C1 H1 SING N N 4 ALI C2 C3 SING N N 5 ALI C2 N2 SING N N 6 ALI C2 H2 SING N N 7 ALI C3 C4 SING N N 8 ALI C3 O3 SING N N 9 ALI C3 H3 SING N N 10 ALI C4 C5 SING N N 11 ALI C4 O4 SING N N 12 ALI C4 HA SING N N 13 ALI C5 C6 SING N N 14 ALI C5 H5 SING N N 15 ALI C6 O6 SING N N 16 ALI C6 H6C1 SING N N 17 ALI C6 H6C2 SING N N 18 ALI C7 N2 DOUB N N 19 ALI C7 N7 SING N N 20 ALI C7 O7 SING N N 21 ALI C8 N7 DOUB N N 22 ALI C8 H8C1 SING N N 23 ALI C8 H8C2 SING N N 24 ALI O3 HB SING N N 25 ALI O4 H4 SING N N 26 ALI O6 H6 SING N N 27 # # 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 ALI SMILES ACDLabs 10.04 "N1=C(\N=C)OC2C1C(O)C(O)C2CO" ALI SMILES_CANONICAL CACTVS 3.341 "OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2N=C(O[C@@H]12)N=C" ALI SMILES CACTVS 3.341 "OC[CH]1[CH](O)[CH](O)[CH]2N=C(O[CH]12)N=C" ALI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C=NC1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O" ALI SMILES "OpenEye OEToolkits" 1.5.0 "C=NC1=NC2C(C(C(C2O1)CO)O)O" ALI InChI InChI 1.03 "InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4-,5-,6-,7+/m1/s1" ALI InChIKey InChI 1.03 YJMIXNAZGREWGZ-GKHCUFPYSA-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 ALI "SYSTEMATIC NAME" ACDLabs 10.04 "(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol" ALI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ALI "Create component" 2003-03-10 EBI ALI "Modify descriptor" 2011-06-04 RCSB ALI "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ALI _pdbx_chem_comp_synonyms.name "(4R,5R,6R)-6-(HYDROXYMETHYL)-2-(METHYLENEAMINO)-4,5,6,6A-TETRAHYDRO-3AH-CYCLOPENTA[D][1,3]OXAZOLE-4,5-DIOL" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##