Chemical Components in the PDB

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PIT : Summary

Code

PIT

One-letter code

X

Molecule name

PICEATANNOL

Synonyms

4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
OpenEye OEToolkits 1.5.0 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

Formula

C14 H12 O4

Formal charge

0

Molecular weight

244.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Oc2ccc(\C=C\c1cc(O)cc(O)c1)cc2O
SMILES CACTVS 3.341 Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C=Cc2cc(cc(c2)O)O)O)O
Canonical SMILES CACTVS 3.341 Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1\C=C\c2cc(cc(c2)O)O)O)O

IUPAC InChI

InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

IUPAC InChI key

CDRPUGZCRXZLFL-OWOJBTEDSA-N
PIT

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-05

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned