Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FYY : Summary

Code

FYY

One-letter code

X

Molecule name

2-aminoethyl (4-bromophenyl)phenylborinate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-aminoethyl (4-bromophenyl)phenylborinate
OpenEye OEToolkits 2.0.6 2-[(4-bromophenyl)-phenyl-boranyl]oxyethanamine

Formula

C14 H15 B Br N O

Formal charge

0

Molecular weight

303.99 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 B(c1ccc(Br)cc1)(c2ccccc2)OCCN
SMILES CACTVS 3.385 NCCOB(c1ccccc1)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 2.0.6 B(c1ccccc1)(c2ccc(cc2)Br)OCCN
Canonical SMILES CACTVS 3.385 NCCOB(c1ccccc1)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 B(c1ccccc1)(c2ccc(cc2)Br)OCCN

IUPAC InChI

InChI=1S/C14H15BBrNO/c16-14-8-6-13(7-9-14)15(18-11-10-17)12-4-2-1-3-5-12/h1-9H,10-11,17H2

IUPAC InChI key

WVCHSOYKLDCILQ-UHFFFAOYSA-N
FYY

wwPDB Information

Atom count

33 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-26

Last modified at

2018-07-13

Status

Released

Obsoleted

Not Assigned