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

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Basic information

EntryDatabase: PDB chemical components / ID: 1WU
NameName: 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

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Chemical information

Composition
Formula: C14H13BFNO3 / Number of atoms: 33 / Formula weight: 273.067 / Formal charge: 0
Others

4l6q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L6Q
History
Create componentJul 12, 2013
Initial releaseOct 2, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(Oc2ccc3COB(O)c3c2)c(F)c1
OpenEye OEToolkits 1.7.6B1(c2cc(ccc2CO1)Oc3ccc(cc3F)CN)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03TUWUQFIFQVYZSK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[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

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PDB entries

Showing all 1 items

PDB-4l6q:
ROCK2 in complex with benzoxaborole

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