Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YSJ : Summary

Code

YSJ

One-letter code

X

Molecule name

5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 2.0.7 5-[5-[3-chloranyl-5-[(2-chlorophenyl)methoxy]-4-fluoranyl-phenyl]-6-oxidanylidene-1-pyridin-3-yl-pyridin-3-yl]-1~{H}-pyrimidine-2,4-dione

Formula

C27 H17 Cl2 F N4 O4

Formal charge

0

Molecular weight

551.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1COc1cc(cc(Cl)c1F)C1=CC(=CN(c2cnccc2)C1=O)C1=CNC(=O)NC1=O
SMILES CACTVS 3.385 Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)COc2cc(cc(c2F)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl
Canonical SMILES CACTVS 3.385 Fc1c(Cl)cc(cc1OCc2ccccc2Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)COc2cc(cc(c2F)Cl)C3=CC(=CN(C3=O)c4cccnc4)C5=CNC(=O)NC5=O)Cl

IUPAC InChI

InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)

IUPAC InChI key

FBYZCSUBKCAJAK-UHFFFAOYSA-N
YSJ

wwPDB Information

Atom count

55 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-30

Last modified at

2021-06-25

Status

Released

Obsoleted

Not Assigned