Chemical Components in the PDB

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1WU : Summary

Code

1WU

One-letter code

X

Molecule name

6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol

Synonyms

6-[4-(aminomethyl)-2-fluorophenoxy]benzo[c][1,2]oxaborol-1(3H)-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[4-(aminomethyl)-2-fluorophenoxy]-2,1-benzoxaborol-1(3H)-ol
OpenEye OEToolkits 1.7.6 [3-fluoranyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

Formula

C14 H13 B F N O3

Formal charge

0

Molecular weight

273.067 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3cc(ccc3Oc2ccc1c(B(O)OC1)c2)CN
SMILES CACTVS 3.385 NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
SMILES OpenEye OEToolkits 1.7.6 B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O
Canonical SMILES CACTVS 3.385 NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O

IUPAC InChI

InChI=1S/C14H13BFNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,7-8,17H2

IUPAC InChI key

TUWUQFIFQVYZSK-UHFFFAOYSA-N
1WU

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-12

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned