Chemical Components in the PDB

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F68 : Summary

Code

F68

One-letter code

X

Molecule name

N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[(4-methylphenyl)carbonyl]carbamoyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.5.0 4-methyl-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide

Formula

C15 H20 N2 O7

Formal charge

0

Molecular weight

340.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ccc(cc2)C
SMILES CACTVS 3.341 Cc1ccc(cc1)C(=O)NC(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O
Canonical SMILES CACTVS 3.341 Cc1ccc(cc1)C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(cc1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

IUPAC InChI

InChI=1S/C15H20N2O7/c1-7-2-4-8(5-3-7)13(22)16-15(23)17-14-12(21)11(20)10(19)9(6-18)24-14/h2-5,9-12,14,18-21H,6H2,1H3,(H2,16,17,22,23)/t9-,10-,11+,12-,14-/m1/s1

IUPAC InChI key

DUVVGYBLYHSFMV-YGEZULPYSA-N
F68

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned