Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

PRD_900102

概要
名称:methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside
組成式:C13 H24 O10 S
化学式量:372.389
分子種別:saccharide
ポリマー配列:Z4R, MAN
非ポリマー要素:
BIRDクラス:Substrate analog
PDB中の表現:branched
表記:oligosaccharide with S-glycosidic bond between monosaccharides

プログラムバージョン表記
ACDLabs10.04methyl 3-S-alpha-D-mannopyranosyl-3-thio-alpha-D-mannopyranoside
OpenEye OEToolkits1.5.0(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxy-oxan-4-yl]sulfanyl-6-(hydroxymethyl)oxan e-3,4,5-triol

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04S(C1C(O)C(OC)OC(CO)C1O)C2OC(C(O)C(O)C2O)CO
SMILES_CANONICALCACTVS3.341CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SMILESCACTVS3.341CO[CH]1O[CH](CO)[CH](O)[CH](S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits1.5.0CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)S[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
SMILESOpenEye OEToolkits1.5.0COC1C(C(C(C(O1)CO)O)SC2C(C(C(C(O2)CO)O)O)O)O
InChIInChI1.03InChI=1S/C13H24O10S/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7- ,8+,9+,10+,11+,12+,13-/m1/s1
InChIKeyInChI1.03SCFDSIKLIGFXRA-ZEEOCKJESA-N

221051

件を2024-06-12に公開中

PDB statisticsPDBj update infoContact PDBjnumon