Chemical Components in the PDB

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EU1 : Summary

Code

EU1

One-letter code

X

Molecule name

(2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-4-[4-{4-[(5-chloro-6-methoxypyridin-3-yl)methoxy]phenyl}-2-oxo-3,6-dihydropyridin-1(2H)-yl]-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
OpenEye OEToolkits 2.0.6 (2~{R})-4-[4-[4-[(5-chloranyl-6-methoxy-pyridin-3-yl)methoxy]phenyl]-6-oxidanylidene-2,5-dihydropyridin-1-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Formula

C24 H28 Cl N3 O7 S

Formal charge

0

Molecular weight

538.013 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c(cc(cn1)COc2ccc(cc2)C=3CC(N(CCC(C)(C(NO)=O)S(C)(=O)=O)CC=3)=O)Cl
SMILES CACTVS 3.385 COc1ncc(COc2ccc(cc2)C3=CCN(CC[C](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
SMILES OpenEye OEToolkits 2.0.6 CC(CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ncc(COc2ccc(cc2)C3=CCN(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)C(=O)C3)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@](CCN1CC=C(CC1=O)c2ccc(cc2)OCc3cc(c(nc3)OC)Cl)(C(=O)NO)S(=O)(=O)C

IUPAC InChI

InChI=1S/C24H28ClN3O7S/c1-24(23(30)27-31,36(3,32)33)9-11-28-10-8-18(13-21(28)29)17-4-6-19(7-5-17)35-15-16-12-20(25)22(34-2)26-14-16/h4-8,12,14,31H,9-11,13,15H2,1-3H3,(H,27,30)/t24-/m1/s1

IUPAC InChI key

CDFIGPHKVBKXMP-XMMPIXPASA-N
EU1

wwPDB Information

Atom count

64 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-31

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned