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- ChemComp-J2O: 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: J2O
NameName: 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine

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Chemical information

Composition
Formula: C9H10AuN3OS / Number of atoms: 25 / Formula weight: 405.227 / Formal charge: 0
Others

7eek

Type: non-polymer / PDB classification: HETAIN / Three letter code: J2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EEK
History
Create componentMar 24, 2021
Initial releaseMar 23, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccc2O[Au]3SC(=NN3Cc2c1)N
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)CN3N=C(S[Au]3O2)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2O[Au]3SC(=NN3Cc2c1)N
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)CN3N=C(S[Au]3O2)N

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InChI

InChI 1.03InChI=1S/C9H12N3OS.Au/c1-6-2-3-8(13)7(4-6)5-11-12-9(10)14;/h2-4,13H,5H2,1H3,(H3,10,12,14);/q-1;+3/p-2

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InChIKey

InChI 1.03MCPPSWFCAHTLOQ-UHFFFAOYSA-L

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PDB entries

Showing all 1 items

PDB-7eek:
Structure of Human serum albumin-Au compound complex

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