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FYZ : Summary

Code

FYZ

One-letter code

X

Molecule name

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(biphenyl-4-yl)prop-2-yn-1-yl alpha-D-mannopyranoside
OpenEye OEToolkits 1.9.2 (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[3-(4-phenylphenyl)prop-2-ynoxy]oxane-3,4,5-triol

Formula

C21 H22 O6

Formal charge

0

Molecular weight

370.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(#Cc2ccc(c1ccccc1)cc2)COC3OC(C(O)C(O)C3O)CO
SMILES CACTVS 3.385 OC[CH]1O[CH](OCC#Cc2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C#CCOC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](OCC#Cc2ccc(cc2)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2ccc(cc2)C#CCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

IUPAC InChI

InChI=1S/C21H22O6/c22-13-17-18(23)19(24)20(25)21(27-17)26-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11,17-25H,12-13H2/t17-,18-,19+,20+,21+/m1/s1

IUPAC InChI key

UEPMXFZVTJIHES-MJCUULBUSA-N
FYZ

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned