Chemical Components in the PDB

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049 : Summary

Code

049

One-letter code

X

Molecule name

2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(acetylamino)-4,5-anhydro-1,2-dideoxy-4-methyl-1-phenyl-D-xylitol
OpenEye OEToolkits 1.7.6 N-[(1R,2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxidanyl-3-phenyl-propan-2-yl]ethanamide

Formula

C14 H19 N O3

Formal charge

0

Molecular weight

249.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(O)C1(OC1)C)Cc2ccccc2)C
SMILES CACTVS 3.370 CC(=O)N[CH](Cc1ccccc1)[CH](O)[C]2(C)CO2
SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC(Cc1ccccc1)C(C2(CO2)C)O
Canonical SMILES CACTVS 3.370 CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@]2(C)CO2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N[C@@H](Cc1ccccc1)[C@H]([C@]2(CO2)C)O

IUPAC InChI

InChI=1S/C14H19NO3/c1-10(16)15-12(13(17)14(2)9-18-14)8-11-6-4-3-5-7-11/h3-7,12-13,17H,8-9H2,1-2H3,(H,15,16)/t12-,13+,14+/m0/s1

IUPAC InChI key

JMHXNXJFBFTKHQ-BFHYXJOUSA-N
049

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-18

Last modified at

2012-02-24

Status

Released

Obsoleted

Not Assigned