Chemical Components in the PDB

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JWW : Summary

Code

JWW

One-letter code

X

Molecule name

2-heptylquinoline-3,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-heptylquinoline-3,4-diol

Formula

C16 H21 N O2

Formal charge

0

Molecular weight

259.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCc1nc2ccccc2c(O)c1O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCc1c(c(c2ccccc2n1)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCc1nc2ccccc2c(O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCc1c(c(c2ccccc2n1)O)O

IUPAC InChI

InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)

IUPAC InChI key

CEIUIHOQDSVZJQ-UHFFFAOYSA-N
JWW

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-09

Last modified at

2019-06-28

Status

Released

Obsoleted

Not Assigned