Chemical Components in the PDB

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BUN : Summary

Code

BUN

One-letter code

X

Molecule name

(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

Synonyms

2',3,4,4'-Tetrahydroxychalcone
Butein

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
OpenEye OEToolkits 1.7.6 (E)-1-[2,4-bis(oxidanyl)phenyl]-3-[3,4-bis(oxidanyl)phenyl]prop-2-en-1-one

Formula

C15 H12 O5

Formal charge

0

Molecular weight

272.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(O)cc1O)\C=C\c2cc(O)c(O)cc2
SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(O)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)O)O

IUPAC InChI

InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+

IUPAC InChI key

AYMYWHCQALZEGT-ORCRQEGFSA-N
BUN

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-20

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned