Chemical Components in the PDB

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HFL : Summary

Code

HFL

One-letter code

X

Molecule name

5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol
OpenEye OEToolkits 1.5.0 5-[(E)-3,3-dihydroxyprop-1-enyl]-3-methoxy-benzene-1,2-diol

Formula

C10 H12 O5

Formal charge

0

Molecular weight

212.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1cc(cc(O)c1O)/C=C/C(O)O)C
SMILES CACTVS 3.341 COc1cc(C=CC(O)O)cc(O)c1O
SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1O)O)C=CC(O)O
Canonical SMILES CACTVS 3.341 COc1cc(\C=C\C(O)O)cc(O)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cc(cc(c1O)O)\C=C\C(O)O

IUPAC InChI

InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+

IUPAC InChI key

QQVLKPZAOPJJCB-NSCUHMNNSA-N
HFL

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-02-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned