Chemical Components in the PDB

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XFA : Summary

Code

XFA

One-letter code

X

Molecule name

2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]amino}-2-oxoethyl)amino}-N-(1,3-dihydro-2H-isoindol-2-yl)-N-methylacetamide
OpenEye OEToolkits 1.9.2 2-[[5-chloranyl-2-(4-chloranylphenoxy)phenyl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxidanylidene-ethyl]amino]-N-[2-(methylamino)ethyl]ethanamide

Formula

C28 H31 Cl2 N5 O3

Formal charge

0

Molecular weight

556.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
SMILES CACTVS 3.385 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
SMILES OpenEye OEToolkits 1.9.2 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl
Canonical SMILES CACTVS 3.385 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 1.9.2 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl

IUPAC InChI

InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)

IUPAC InChI key

AOQCCSFIEWPXMC-UHFFFAOYSA-N
XFA

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-01

Last modified at

2015-11-20

Status

Released

Obsoleted

Not Assigned