Chemical Components in the PDB

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J00 : Summary

Code

J00

One-letter code

X

Molecule name

2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid

Formula

C10 H9 B O4

Formal charge

0

Molecular weight

203.987 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OB1O[CH](C(=C)C(O)=O)c2ccccc12
SMILES OpenEye OEToolkits 2.0.7 B1(c2ccccc2C(O1)C(=C)C(=O)O)O
Canonical SMILES CACTVS 3.385 OB1O[C@H](C(=C)C(O)=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 B1(c2ccccc2[C@H](O1)C(=C)C(=O)O)O

IUPAC InChI

InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m1/s1

IUPAC InChI key

BRBGRVSFRVLGNY-SECBINFHSA-N
J00

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned