Chemical Components in the PDB

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JW1 : Summary

Code

JW1

One-letter code

X

Molecule name

{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
OpenEye OEToolkits 2.0.6 [3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

Formula

C11 H16 B N O4

Formal charge

0

Molecular weight

237.06 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O
SMILES OpenEye OEToolkits 2.0.6 B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)Nc1cccc(c1)B(O)O
Canonical SMILES OpenEye OEToolkits 2.0.6 B(c1cccc(c1)NC(=O)OC(C)(C)C)(O)O

IUPAC InChI

InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)

IUPAC InChI key

CWLNHPXWZRALFS-UHFFFAOYSA-N
JW1

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-28

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned