Chemical Components in the PDB

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1JK : Summary

Code

1JK

One-letter code

X

Molecule name

(2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
OpenEye OEToolkits 1.9.2 (2S)-2-methyl-3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

Formula

C13 H13 N O3

Formal charge

0

Molecular weight

231.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C)Cc2onc(c1ccccc1)c2
SMILES CACTVS 3.385 C[CH](Cc1onc(c1)c2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(Cc1cc(no1)c2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](Cc1onc(c1)c2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H](Cc1cc(no1)c2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C13H13NO3/c1-9(13(15)16)7-11-8-12(14-17-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16)/t9-/m0/s1

IUPAC InChI key

HPQASJUROLCNSA-VIFPVBQESA-N
1JK

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-08

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned