data_MAT # _chem_comp.id MAT _chem_comp.name "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranose" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C9 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE; 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentose; 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-L-threo-pentose; 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-threo-pentose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2020-07-17 _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 189.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MAT _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 1PIK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 MAT "2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE" PDB ? 2 MAT "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentose" PDB ? 3 MAT "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-L-threo-pentose" PDB ? 4 MAT "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-threo-pentose" PDB ? # # 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 MAT C1 C1 C 0 1 N N R -4.256 9.416 4.913 -2.546 0.864 0.365 C1 MAT 1 MAT C2 C2 C 0 1 N N N -3.562 10.089 6.073 -2.046 -0.545 0.696 C2 MAT 2 MAT C3 C3 C 0 1 N N S -2.185 10.587 5.682 -0.762 -0.820 -0.092 C3 MAT 3 MAT C4 C4 C 0 1 N N S -2.324 11.477 4.447 0.273 0.258 0.245 C4 MAT 4 MAT C5 C5 C 0 1 N N N -3.040 10.684 3.344 -0.317 1.636 -0.068 C5 MAT 5 MAT C6 C6 C 0 1 N N N -0.875 13.089 3.033 2.662 0.624 0.099 C6 MAT 6 MAT C7 C7 C 0 1 N N N -2.126 13.586 2.282 3.231 -0.385 1.099 C7 MAT 7 MAT C8 C8 C 0 1 N N N 0.135 12.570 2.001 3.723 0.955 -0.952 C8 MAT 8 MAT C9 C9 C 0 1 N N N -0.966 10.707 7.737 -0.741 -3.174 -0.543 C9 MAT 9 MAT O1 O1 O 0 1 N Y N -3.672 8.217 4.502 -2.865 0.942 -1.026 O1 MAT 10 MAT O3 O3 O 0 1 N N N -1.685 11.392 6.721 -0.247 -2.105 0.266 O3 MAT 11 MAT N4 N4 N 0 1 N N N -1.010 12.032 4.065 1.483 0.047 -0.561 N4 MAT 12 MAT O5 O5 O 0 1 N N N -4.305 10.302 3.821 -1.525 1.815 0.673 O5 MAT 13 MAT H1 H1 H 0 1 N N N -5.263 9.158 5.274 -3.436 1.082 0.955 H1 MAT 14 MAT H2 H21 H 0 1 N N N -4.169 10.946 6.401 -1.840 -0.617 1.764 H2 MAT 15 MAT H22 H22 H 0 1 N N N -3.457 9.363 6.893 -2.806 -1.275 0.420 H22 MAT 16 MAT H3 H3 H 0 1 N N N -1.519 9.733 5.487 -0.977 -0.797 -1.161 H3 MAT 17 MAT H4 H4 H 0 1 N N N -2.951 12.357 4.653 0.525 0.202 1.304 H4 MAT 18 MAT H51 H51 H 0 1 N N N -3.153 11.311 2.447 0.399 2.409 0.210 H51 MAT 19 MAT H52 H52 H 0 1 N N N -2.453 9.790 3.087 -0.531 1.705 -1.135 H52 MAT 20 MAT H6 H6 H 0 1 N N N -0.576 13.982 3.602 2.375 1.534 0.625 H6 MAT 21 MAT H71 H71 H 0 1 N N N -2.863 13.963 3.006 3.518 -1.296 0.573 H71 MAT 22 MAT H72 H72 H 0 1 N N N -1.842 14.395 1.593 4.106 0.043 1.588 H72 MAT 23 MAT H73 H73 H 0 1 N N N -2.565 12.755 1.711 2.475 -0.621 1.847 H73 MAT 24 MAT H81 H81 H 0 1 N N N 1.037 12.210 2.518 4.010 0.044 -1.478 H81 MAT 25 MAT H82 H82 H 0 1 N N N -0.315 11.744 1.431 3.318 1.673 -1.664 H82 MAT 26 MAT H83 H83 H 0 1 N N N 0.407 13.384 1.313 4.598 1.383 -0.463 H83 MAT 27 MAT H91 H91 H 0 1 N N N -0.623 11.428 8.494 -0.304 -4.115 -0.208 H91 MAT 28 MAT H92 H92 H 0 1 N N N -1.622 9.962 8.211 -1.826 -3.226 -0.454 H92 MAT 29 MAT H93 H93 H 0 1 N N N -0.097 10.200 7.293 -0.470 -2.998 -1.584 H93 MAT 30 MAT HO1 HO1 H 0 1 N Y N -4.164 7.858 3.773 -3.190 1.808 -1.307 HO1 MAT 31 MAT HN4 HN4 H 0 1 N N N -0.632 12.426 4.903 1.621 -0.933 -0.756 HN4 MAT 32 # # 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 MAT C1 C2 SING N N 1 MAT C1 O1 SING N N 2 MAT C1 O5 SING N N 3 MAT C1 H1 SING N N 4 MAT C2 C3 SING N N 5 MAT C2 H2 SING N N 6 MAT C2 H22 SING N N 7 MAT C3 C4 SING N N 8 MAT C3 O3 SING N N 9 MAT C3 H3 SING N N 10 MAT C4 C5 SING N N 11 MAT C4 N4 SING N N 12 MAT C4 H4 SING N N 13 MAT C5 O5 SING N N 14 MAT C5 H51 SING N N 15 MAT C5 H52 SING N N 16 MAT C6 C7 SING N N 17 MAT C6 C8 SING N N 18 MAT C6 N4 SING N N 19 MAT C6 H6 SING N N 20 MAT C7 H71 SING N N 21 MAT C7 H72 SING N N 22 MAT C7 H73 SING N N 23 MAT C8 H81 SING N N 24 MAT C8 H82 SING N N 25 MAT C8 H83 SING N N 26 MAT C9 O3 SING N N 27 MAT C9 H91 SING N N 28 MAT C9 H92 SING N N 29 MAT C9 H93 SING N N 30 MAT O1 HO1 SING N N 31 MAT N4 HN4 SING N N 32 # # 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 MAT SMILES ACDLabs 11.02 "O(C)C1C(NC(C)C)COC(O)C1" MAT SMILES_CANONICAL CACTVS 3.352 "CO[C@H]1C[C@H](O)OC[C@@H]1NC(C)C" MAT SMILES CACTVS 3.352 "CO[CH]1C[CH](O)OC[CH]1NC(C)C" MAT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)N[C@H]1CO[C@H](C[C@@H]1OC)O" MAT SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)NC1COC(CC1OC)O" MAT InChI InChI 1.03 "InChI=1S/C9H19NO3/c1-6(2)10-7-5-13-9(11)4-8(7)12-3/h6-11H,4-5H2,1-3H3/t7-,8-,9+/m0/s1" MAT InChIKey InChI 1.03 GSIBYRWDWAKORN-XHNCKOQMSA-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 MAT "SYSTEMATIC NAME" ACDLabs 11.02 "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranose" MAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,4S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-ol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support MAT "CARBOHYDRATE ISOMER" L PDB ? MAT "CARBOHYDRATE RING" pyranose PDB ? MAT "CARBOHYDRATE ANOMER" alpha PDB ? MAT "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MAT "Create component" 1999-07-08 RCSB MAT "Modify descriptor" 2011-06-04 RCSB MAT "Other modification" 2020-07-03 RCSB MAT "Modify name" 2020-07-17 RCSB MAT "Modify synonyms" 2020-07-17 RCSB MAT "Modify internal type" 2020-07-17 RCSB MAT "Modify linking type" 2020-07-17 RCSB MAT "Modify atom id" 2020-07-17 RCSB MAT "Modify component atom id" 2020-07-17 RCSB MAT "Modify leaving atom flag" 2020-07-17 RCSB ##