Chemical Components in the PDB

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JNS : Summary

Code

JNS

One-letter code

X

Molecule name

5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C16 H12 O4

Formal charge

0

Molecular weight

268.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(ccc2OCOc12)/C=C\c3ccccc3
SMILES CACTVS 3.385 OC(=O)c1c2OCOc2ccc1C=Cc3ccccc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C=Cc2ccc3c(c2C(=O)O)OCO3
Canonical SMILES CACTVS 3.385 OC(=O)c1c2OCOc2ccc1\C=C/c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)/C=C\c2ccc3c(c2C(=O)O)OCO3

IUPAC InChI

InChI=1S/C16H12O4/c17-16(18)14-12(7-6-11-4-2-1-3-5-11)8-9-13-15(14)20-10-19-13/h1-9H,10H2,(H,17,18)/b7-6-

IUPAC InChI key

CGGVOIQTCFYBHG-SREVYHEPSA-N
JNS

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-23

Last modified at

2014-04-15

Status

Released

Obsoleted

Not Assigned