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- ChemComp-ZSS: (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate -

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Basic information

EntryDatabase: PDB chemical components / ID: ZSS
NameName: (1R)-1-(4-chlorophenyl)ethyl carbamimidothioate

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Chemical information

Composition
Formula: C9H11ClN2S / Number of atoms: 24 / Formula weight: 214.715 / Formal charge: 0
Others

5sas

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZSS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SAS
History
Create componentMay 28, 2021
Initial releaseSep 1, 2021
External linksUniChem / ChemSpider / 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 12.01Clc1ccc(cc1)C(C)SC(=N)N
CACTVS 3.385C[CH](SC(N)=N)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)Cl)SC(=N)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](SC(N)=N)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\S[C@H](C)c1ccc(cc1)Cl

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InChI

InChI 1.03InChI=1S/C9H11ClN2S/c1-6(13-9(11)12)7-2-4-8(10)5-3-7/h2-6H,1H3,(H3,11,12)/t6-/m1/s1

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InChIKey

InChI 1.03LMPMLIXDHLWEBJ-ZCFIWIBFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1-(4-chlorophenyl)ethyl carbamimidothioate
OpenEye OEToolkits 2.0.7[(1~{R})-1-(4-chlorophenyl)ethyl] carbamimidothioate

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PDB entries

Showing all 1 items

PDB-5sas:
Endothiapepsin in complex with compound FU290-2

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