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4V5 : Summary

Code

4V5

One-letter code

X

Molecule name

2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose

Systematic names

ProgramVersionName
ACDLabs 12.01 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose
OpenEye OEToolkits 1.9.2 N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-3-(4-hydroxyphenyl)propanamide

Formula

C15 H21 N O7

Formal charge

0

Molecular weight

327.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cc(CCC(NC1C(C(C(OC1O)CO)O)O)=O)ccc2O
SMILES CACTVS 3.385 OC[CH]1O[CH](O)[CH](NC(=O)CCc2ccc(O)cc2)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CCC(=O)NC2C(C(C(OC2O)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](O)[C@H](NC(=O)CCc2ccc(O)cc2)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O

IUPAC InChI

InChI=1S/C15H21NO7/c17-7-10-13(20)14(21)12(15(22)23-10)16-11(19)6-3-8-1-4-9(18)5-2-8/h1-2,4-5,10,12-15,17-18,20-22H,3,6-7H2,(H,16,19)/t10-,12-,13-,14-,15+/m1/s1

IUPAC InChI key

WKSQEORRFJBWEH-GZENYHORSA-N
4V5

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide, alpha linking

Type code

ATOMS

Is modified

Yes

Standard parent

PA1

Defined at

2015-06-04

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned