Chemical Components in the PDB

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VQ2 : Summary

Code

VQ2

One-letter code

X

Molecule name

[4-(diethylcarbamoyl)phenyl]boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(diethylcarbamoyl)phenyl]boronic acid
OpenEye OEToolkits 2.0.7 [4-(diethylcarbamoyl)phenyl]boronic acid

Formula

C11 H16 B N O3

Formal charge

0

Molecular weight

221.061 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(CC)CC)c1ccc(cc1)B(O)O
SMILES CACTVS 3.385 CCN(CC)C(=O)c1ccc(cc1)B(O)O
SMILES OpenEye OEToolkits 2.0.7 B(c1ccc(cc1)C(=O)N(CC)CC)(O)O
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)c1ccc(cc1)B(O)O
Canonical SMILES OpenEye OEToolkits 2.0.7 B(c1ccc(cc1)C(=O)N(CC)CC)(O)O

IUPAC InChI

InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3

IUPAC InChI key

ZCGVBHIMRVYWOH-UHFFFAOYSA-N
VQ2

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned