Chemical Components in the PDB

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QAP : Summary

Code

QAP

One-letter code

X

Molecule name

2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
OpenEye OEToolkits 1.7.6 2-phenylethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

Formula

C17 H16 O4

Formal charge

0

Molecular weight

284.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCCc1ccccc1)\C=C\c2cc(O)c(O)cc2
SMILES CACTVS 3.370 Oc1ccc(C=CC(=O)OCCc2ccccc2)cc1O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCOC(=O)C=Cc2ccc(c(c2)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCOC(=O)/C=C/c2ccc(c(c2)O)O

IUPAC InChI

InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+

IUPAC InChI key

SWUARLUWKZWEBQ-VQHVLOKHSA-N
QAP

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

2012-01-13

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned