Chemical Components in the PDB

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25N : Summary

Code

25N

One-letter code

X

Molecule name

(3,5-di-tert-butylphenyl)boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3,5-di-tert-butylphenyl)boronic acid
OpenEye OEToolkits 1.7.6 (3,5-ditert-butylphenyl)boronic acid

Formula

C14 H23 B O2

Formal charge

0

Molecular weight

234.142 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OB(O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
SMILES CACTVS 3.370 CC(C)(C)c1cc(cc(c1)C(C)(C)C)B(O)O
SMILES OpenEye OEToolkits 1.7.6 B(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(O)O
Canonical SMILES CACTVS 3.370 CC(C)(C)c1cc(cc(c1)C(C)(C)C)B(O)O
Canonical SMILES OpenEye OEToolkits 1.7.6 B(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(O)O

IUPAC InChI

InChI=1S/C14H23BO2/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)15(16)17/h7-9,16-17H,1-6H3

IUPAC InChI key

RPCBIEHUQSGPNA-UHFFFAOYSA-N
25N

wwPDB Information

Atom count

40 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-08-06

Last modified at

2014-07-25

Status

Released

Obsoleted

Not Assigned