ChemComp-XIL: (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside

Basic information

• Entry: Database: PDB chemical components / ID: XIL
• Name: Name: (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside; Synonyms: 3-HYDROXY-4-(3,4,5-TRIHYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-PIPERIDIN-2-ONE; (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl

Chemical information

Composition

Formula: C₁₀H₁₇NO₇ / Number of atoms: 35 / Formula weight: 263.244 / Formal charge: 0

Others

1j01

XYP

Type: D-saccharide / PDB classification: ATOMS / Three letter code: XIL / Model coordinates PDB-ID: 1J01 / Parent comp.: XYP

History

Create component	Oct 28, 2002
Modify descriptor	Jun 4, 2011
Other modification	Jul 3, 2020
Modify parent residue	Jul 17, 2020
Modify name	Jul 17, 2020
Modify synonyms	Jul 17, 2020
Modify internal type	Jul 17, 2020
Modify linking type	Jul 17, 2020
Modify atom id	Jul 17, 2020
Modify component atom id	Jul 17, 2020
Modify leaving atom flag	Jul 17, 2020

• External links: UniChem / ChemSpider / DrugBank / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C2NCCC(OC1OCC(O)C(O)C1O)C2O
• CACTVS 3.341: O[CH]1CO[CH](O[CH]2CCNC(=O)[CH]2O)[CH](O)[CH]1O
• OpenEye OEToolkits 1.5.0: C1CNC(=O)C(C1OC2C(C(C(CO2)O)O)O)O

SMILES CANONICAL

• CACTVS 3.341: O[C@@H]1CO[C@@H](O[C@@H]2CCNC(=O)[C@H]2O)[C@H](O)[C@H]1O
• OpenEye OEToolkits 1.5.0: C1CNC(=O)[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1

InChIKey

• InChI 1.03: BHZMHPRIYUPDCT-BQWZOORQSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: (3S,4R)-3-hydroxy-2-oxopiperidin-4-yl beta-D-xylopyranoside
• OpenEye OEToolkits 1.5.0: (3S,4R)-3-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-piperidin-2-one

PDB entries

Showing all 1 items

PDB-1j01:
Crystal Structure Of The Xylanase Cex With Xylobiose-Derived Inhibitor Isofagomine lactam