Chemical Components in the PDB

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CUE : Summary

Code

CUE

One-letter code

X

Molecule name

Coumestrol

Systematic names

ProgramVersionName
ACDLabs 12.01 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
OpenEye OEToolkits 1.7.6 3,9-bis(oxidanyl)-[1]benzofuro[3,2-c]chromen-6-one

Formula

C15 H8 O5

Formal charge

0

Molecular weight

268.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3Oc4cc(O)ccc4c2oc1c(ccc(O)c1)c23
SMILES CACTVS 3.385 Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O
Canonical SMILES CACTVS 3.385 Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1O)oc-3c2C(=O)Oc4c3ccc(c4)O

IUPAC InChI

InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H

IUPAC InChI key

ZZIALNLLNHEQPJ-UHFFFAOYSA-N
CUE

wwPDB Information

Atom count

28 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned