Chemical Components in the PDB

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XL5 : Summary

Code

XL5

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H21 Cl2 F N4 O4

Formal charge

0

Molecular weight

495.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(c(c(Cl)c(OC)c1)COc3cnc(Nc2c(cccc2NC(CC)=O)F)nc3)Cl)OC
SMILES CACTVS 3.385 CCC(=O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)F
Canonical SMILES CACTVS 3.385 CCC(=O)Nc1cccc(F)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)F

IUPAC InChI

InChI=1S/C22H21Cl2FN4O4/c1-4-18(30)28-15-7-5-6-14(25)21(15)29-22-26-9-12(10-27-22)33-11-13-19(23)16(31-2)8-17(32-3)20(13)24/h5-10H,4,11H2,1-3H3,(H,28,30)(H,26,27,29)

IUPAC InChI key

QQZLOGCMIZJHHI-UHFFFAOYSA-N
XL5

wwPDB Information

Atom count

54 (33 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

2019-07-05

Status

Released

Obsoleted

Not Assigned