Chemical Components in the PDB

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CUR : Summary

Code

CUR

One-letter code

X

Molecule name

(1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
OpenEye OEToolkits 1.9.2 (1Z,4Z,6E)-1,7-bis(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-hepta-1,4,6-trien-3-one

Formula

C21 H20 O6

Formal charge

0

Molecular weight

368.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(\C=C(/O)\C=C\c1ccc(O)c(OC)c1)\C=C/c2cc(OC)c(O)cc2
SMILES CACTVS 3.385 COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
SMILES OpenEye OEToolkits 1.9.2 COc1cc(ccc1O)C=CC(=CC(=O)C=Cc2ccc(c(c2)OC)O)O
Canonical SMILES CACTVS 3.385 COc1cc(/C=C/C(O)=C/C(=O)\C=C/c2ccc(O)c(OC)c2)ccc1O
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=C\c2ccc(c(c2)OC)O)/O

IUPAC InChI

InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13-

IUPAC InChI key

ZIUSSTSXXLLKKK-JXTJPBKQSA-N
CUR

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-29

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned