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- ChemComp-XFA: 2-{[5-chloro-2-(4-chlorophenoxy)phenyl](2-{[2-(methylamino)ethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: XFA
NameName: 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

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Chemical information

Composition
Formula: C28H31Cl2N5O3 / Number of atoms: 69 / Formula weight: 556.483 / Formal charge: 0
Others

4yvf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XFA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YVF
History
Create componentApr 1, 2015
Initial releaseNov 25, 2015
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
OpenEye OEToolkits 1.9.2CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03AOQCCSFIEWPXMC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[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 1.9.22-[[5-chloranyl-2-(4-chloranylphenoxy)phenyl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxidanylidene-ethyl]amino]-N-[2-(methylamino)ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-4yvf:
Structure of S-adenosyl-L-homocysteine hydrolase

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