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- ChemComp-0VA: N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxypheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0VA
NameName: N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

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Chemical information

Composition
Formula: C20H19Cl2N5O2S / Number of atoms: 49 / Formula weight: 464.368 / Formal charge: 0
Others

4fse

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0VA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FSE
History
Create componentJul 6, 2012
Initial releaseOct 5, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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)c1N)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C
CACTVS 3.370COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
OpenEye OEToolkits 1.7.6Cc1c(c(ns1)c2ccc(cc2)OC)C(=O)NC(=N)NCc3cc(c(c(c3)Cl)N)Cl

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SMILES CANONICAL

CACTVS 3.370COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
OpenEye OEToolkits 1.7.6[H]/N=C(/NCc1cc(c(c(c1)Cl)N)Cl)\NC(=O)c2c(snc2c3ccc(cc3)OC)C

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InChI

InChI 1.03InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)

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InChIKey

InChI 1.03DPJQBOWFYJTIJB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
OpenEye OEToolkits 1.7.6N-[N-[[4-azanyl-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4fse:
crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide

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