Chemical Components in the PDB

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5YJ : Summary

Code

5YJ

One-letter code

X

Molecule name

6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.7 6-[4-[3,5-bis(chloranyl)-4-methyl-phenyl]piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

Formula

C16 H16 Cl2 N4 O3

Formal charge

0

Molecular weight

383.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(C)c(Cl)c1
SMILES CACTVS 3.385 Cc1c(Cl)cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl
Canonical SMILES CACTVS 3.385 Cc1c(Cl)cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)Cl

IUPAC InChI

InChI=1S/C16H16Cl2N4O3/c1-9-11(17)6-10(7-12(9)18)21-2-4-22(5-3-21)15(24)13-8-14(23)20-16(25)19-13/h6-8H,2-5H2,1H3,(H2,19,20,23,25)

IUPAC InChI key

HKYIVHLRSLTYKM-UHFFFAOYSA-N
5YJ

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-27

Last modified at

2021-11-05

Status

Released

Obsoleted

Not Assigned