Chemical Components in the PDB

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HC8 : Summary

Code

HC8

One-letter code

X

Molecule name

1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
OpenEye OEToolkits 1.5.0 1-(3-ethanoyl-4,5-dihydroxy-7-methoxy-naphthalen-2-yl)propan-2-one

Formula

C16 H16 O5

Formal charge

0

Molecular weight

288.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C)Cc1cc2c(c(O)c1C(=O)C)c(O)cc(OC)c2
SMILES CACTVS 3.341 COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1
SMILES OpenEye OEToolkits 1.5.0 CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC
Canonical SMILES CACTVS 3.341 COc1cc(O)c2c(O)c(C(C)=O)c(CC(C)=O)cc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Cc1cc2cc(cc(c2c(c1C(=O)C)O)O)OC

IUPAC InChI

InChI=1S/C16H16O5/c1-8(17)4-10-5-11-6-12(21-3)7-13(19)15(11)16(20)14(10)9(2)18/h5-7,19-20H,4H2,1-3H3

IUPAC InChI key

BONGITCDOWZART-UHFFFAOYSA-N
HC8

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned