Chemical Components in the PDB

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5YC : Summary

Code

5YC

One-letter code

X

Molecule name

7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 7-[[ethyl(phenyl)amino]methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Formula

C15 H16 N4 O S

Formal charge

0

Molecular weight

300.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3
Canonical SMILES CACTVS 3.385 CCN(CC1=CC(=O)N2N=C(C)SC2=N1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.4 CCN(CC1=CC(=O)N2C(=N1)SC(=N2)C)c3ccccc3

IUPAC InChI

InChI=1S/C15H16N4OS/c1-3-18(13-7-5-4-6-8-13)10-12-9-14(20)19-15(16-12)21-11(2)17-19/h4-9H,3,10H2,1-2H3

IUPAC InChI key

MAVHHQOKQQPPKJ-UHFFFAOYSA-N
5YC

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

2016-01-05

Last modified at

2016-02-19

Status

Released

Obsoleted

Not Assigned