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CVB : Summary

Code

CVB

One-letter code

X

Molecule name

4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid

Formula

C9 H9 B O4

Formal charge

0

Molecular weight

191.976 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C\c1ccc(B(O)O)cc1
SMILES CACTVS 3.341 OB(O)c1ccc(C=CC(O)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 B(c1ccc(cc1)C=CC(=O)O)(O)O
Canonical SMILES CACTVS 3.341 OB(O)c1ccc(\C=C\C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 B(c1ccc(cc1)\C=C\C(=O)O)(O)O

IUPAC InChI

InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+

IUPAC InChI key

IEMLKNHGGSYOMP-ZZXKWVIFSA-N
CVB

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-20

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned