Chemical Components in the PDB

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S4B : Summary

Code

S4B

One-letter code

X

Molecule name

{4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid
OpenEye OEToolkits 2.0.6 [4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]phenyl]boronic acid

Formula

C14 H13 B O4

Formal charge

0

Molecular weight

256.062 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(ccc(\C=C\c1cc(O)cc(O)c1)cc2)B(O)O
SMILES CACTVS 3.385 OB(O)c1ccc(C=Cc2cc(O)cc(O)c2)cc1
SMILES OpenEye OEToolkits 2.0.6 B(c1ccc(cc1)C=Cc2cc(cc(c2)O)O)(O)O
Canonical SMILES CACTVS 3.385 OB(O)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 B(c1ccc(cc1)/C=C/c2cc(cc(c2)O)O)(O)O

IUPAC InChI

InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+

IUPAC InChI key

DYVLARRBNBVUFX-OWOJBTEDSA-N
S4B

wwPDB Information

Atom count

32 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-06

Last modified at

2017-09-22

Status

Released

Obsoleted

Not Assigned