Chemical Components in the PDB

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E08 : Summary

Code

E08

One-letter code

X

Molecule name

TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 trihydroxy-[(1S)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]boron

Formula

C12 H19 B N O4

Formal charge

-1

Molecular weight

252.095 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O
SMILES OpenEye OEToolkits 1.6.1 [B-](C(C)NC(=O)c1ccccc1C(C)C)(O)(O)O
Canonical SMILES CACTVS 3.352 CC(C)c1ccccc1C(=O)N[C@H](C)[B-](O)(O)O
Canonical SMILES OpenEye OEToolkits 1.6.1 [B-]([C@@H](C)NC(=O)c1ccccc1C(C)C)(O)(O)O

IUPAC InChI

InChI=1S/C12H19BNO4/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16,17)18/h4-9,16-18H,1-3H3,(H,14,15)/q-1/t9-/m1/s1

IUPAC InChI key

CJMFKPWAEYBDEM-SECBINFHSA-N
E08

wwPDB Information

Atom count

37 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-15

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned