Chemical Components in the PDB

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612 : Summary

Code

612

One-letter code

X

Molecule name

6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 6-cyclohexylsulfanyl-1-(ethoxymethyl)-5-propan-2-yl-pyrimidine-2,4-dione

Formula

C16 H26 N2 O3 S

Formal charge

0

Molecular weight

326.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2
Canonical SMILES CACTVS 3.341 CCOCN1C(=O)NC(=O)C(=C1SC2CCCCC2)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOCN1C(=C(C(=O)NC1=O)C(C)C)SC2CCCCC2

IUPAC InChI

InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)

IUPAC InChI key

JKXLRLDPSLZEDD-UHFFFAOYSA-N
612

wwPDB Information

Atom count

48 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned