Chemical Components in the PDB

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5QG : Summary

Code

5QG

One-letter code

X

Molecule name

3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

Formula

C23 H27 N3 O2 S

Formal charge

0

Molecular weight

409.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.4 CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C
Canonical SMILES CACTVS 3.385 CC1(C)Cc2c(CO1)c(nc(SCCc3ccccc3)c2C#N)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1(Cc2c(c(nc(c2C#N)SCCc3ccccc3)N4CCOCC4)CO1)C

IUPAC InChI

InChI=1S/C23H27N3O2S/c1-23(2)14-18-19(15-24)22(29-13-8-17-6-4-3-5-7-17)25-21(20(18)16-28-23)26-9-11-27-12-10-26/h3-7H,8-14,16H2,1-2H3

IUPAC InChI key

CITLGGQQUFMBKB-UHFFFAOYSA-N
5QG

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-10

Last modified at

2016-04-01

Status

Released

Obsoleted

Not Assigned