Chemical Components in the PDB

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6C1 : Summary

Code

6C1

One-letter code

X

Molecule name

{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
OpenEye OEToolkits 2.0.4 [2-[(3-chlorophenyl)methoxy]phenyl]boronic acid

Formula

C13 H12 B Cl O3

Formal charge

0

Molecular weight

262.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(cccc1)OCc2cccc(Cl)c2)B(O)O
SMILES CACTVS 3.385 OB(O)c1ccccc1OCc2cccc(Cl)c2
SMILES OpenEye OEToolkits 2.0.4 B(c1ccccc1OCc2cccc(c2)Cl)(O)O
Canonical SMILES CACTVS 3.385 OB(O)c1ccccc1OCc2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.4 B(c1ccccc1OCc2cccc(c2)Cl)(O)O

IUPAC InChI

InChI=1S/C13H12BClO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2

IUPAC InChI key

CYKRFBRLRUNSDG-UHFFFAOYSA-N
6C1

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-08

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned