Chemical Components in the PDB

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JG2 : Summary

Code

JG2

One-letter code

X

Molecule name

7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol
OpenEye OEToolkits 1.7.2 7-phenyl-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)heptane-1,1-diol

Formula

C20 H23 N3 O3

Formal charge

0

Molecular weight

353.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)cccc3
SMILES CACTVS 3.370 OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O
Canonical SMILES CACTVS 3.370 OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O

IUPAC InChI

InChI=1S/C20H23N3O3/c24-20(25,14-8-2-1-4-10-16-11-5-3-6-12-16)19-23-22-18(26-19)17-13-7-9-15-21-17/h3,5-7,9,11-13,15,24-25H,1-2,4,8,10,14H2

IUPAC InChI key

KSJFCWCEVWDLIS-UHFFFAOYSA-N
JG2

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-02

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned