Chemical Components in the PDB

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UR0 : Summary

Code

UR0

One-letter code

X

Molecule name

1,7-bis(4-hydroxyphenyl)hepta-1,6-dien-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{E},6~{E})-1,7-bis(4-hydroxyphenyl)hepta-1,6-dien-3-one

Formula

C19 H18 O3

Formal charge

0

Molecular weight

294.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(C=CCCC(=O)C=Cc2ccc(O)cc2)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C=CCCC(=O)C=Cc2ccc(cc2)O)O
Canonical SMILES CACTVS 3.385 Oc1ccc(/C=C/CCC(=O)\C=C\c2ccc(O)cc2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1/C=C/CCC(=O)/C=C/c2ccc(cc2)O)O

IUPAC InChI

InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-14,21-22H,2,4H2/b3-1+,10-7+

IUPAC InChI key

DWQICWYCQTTXLU-JKYUJIBQSA-N
UR0

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-06-15

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned