|
FYY : Summary
Code
|
FYY
|
One-letter code
|
X
|
Molecule name
|
2-aminoethyl (4-bromophenyl)phenylborinate
|
Systematic names
|
|
Formula
|
C14 H15 B Br N O
|
Formal charge
|
0
|
Molecular weight
|
303.99 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|