Chemical Components in the PDB

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XL8 : Summary

Code

XL8

One-letter code

X

Molecule name

N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3,5-bis(chloranyl)phenyl]propanamide

Formula

C22 H20 Cl4 N4 O4

Formal charge

0

Molecular weight

546.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc(cc2NC(CC)=O)Cl)Cl)nc3)OC
SMILES CACTVS 3.385 CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl

IUPAC InChI

InChI=1S/C22H20Cl4N4O4/c1-4-18(31)29-15-6-11(23)5-14(24)21(15)30-22-27-8-12(9-28-22)34-10-13-19(25)16(32-2)7-17(33-3)20(13)26/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)

IUPAC InChI key

PKLZCNWCSPPNIU-UHFFFAOYSA-N
XL8

wwPDB Information

Atom count

54 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned