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- ChemComp-VSI: N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyan... -

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Basic information

EntryDatabase: PDB chemical components / ID: VSI
NameName: N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide

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Chemical information

Composition
Formula: C21H18Cl2N6O2 / Number of atoms: 49 / Formula weight: 457.313 / Formal charge: 0
Others

4ivs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VSI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IVS
History
Create componentJan 28, 2013
Initial releaseNov 13, 2013
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / ZINC / 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 12.01Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[N@H])NC(=O)Cn3c2cc(C#N)ccc2cc3
CACTVS 3.370CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl
OpenEye OEToolkits 1.7.6CC(=O)Nc1c(cc(cc1Cl)CNC(=N)NC(=O)Cn2ccc3c2cc(cc3)C#N)Cl

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SMILES CANONICAL

CACTVS 3.370CC(=O)Nc1c(Cl)cc(CNC(=N)NC(=O)Cn2ccc3ccc(cc23)C#N)cc1Cl
OpenEye OEToolkits 1.7.6[H]/N=C(\NCc1cc(c(c(c1)Cl)NC(=O)C)Cl)/NC(=O)Cn2ccc3c2cc(cc3)C#N

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InChI

InChI 1.03InChI=1S/C21H18Cl2N6O2/c1-12(30)27-20-16(22)6-14(7-17(20)23)10-26-21(25)28-19(31)11-29-5-4-15-3-2-13(9-24)8-18(15)29/h2-8H,10-11H2,1H3,(H,27,30)(H3,25,26,28,31)

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InChIKey

InChI 1.03QNSBKNRQYCQXMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
OpenEye OEToolkits 1.7.6N-[N-[[4-acetamido-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-2-(6-cyanoindol-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-4ivs:
Crystal structure of BACE1 with its inhibitor

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