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- ChemComp-MS4: 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL S... -

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Basic information

EntryDatabase: PDB chemical components / ID: MS4
NameName: 3-chloro-2'-cyano-5'-(1H-1,2,4-triazol-1-ylmethyl)biphenyl-4-yl sulfamate
Synonyms: 5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate

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Chemical information

Composition
Formula: C16H12ClN5O3S / Number of atoms: 38 / Formula weight: 389.816 / Formal charge: 0
Others

2wd3

Type: non-polymer / PDB classification: HETAIN / Three letter code: MS4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WD3
History
Create componentMar 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N
CACTVS 3.352N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
OpenEye OEToolkits 1.6.1c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N

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SMILES CANONICAL

CACTVS 3.352N[S](=O)(=O)Oc1ccc(cc1Cl)c2cc(Cn3cncn3)ccc2C#N
OpenEye OEToolkits 1.6.1c1cc(c(cc1Cn2cncn2)c3ccc(c(c3)Cl)OS(=O)(=O)N)C#N

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InChI

InChI 1.03InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)

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InChIKey

InChI 1.03ZUTFDMVDCHXOFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-chloro-2'-cyano-5'-(1H-1,2,4-triazol-1-ylmethyl)biphenyl-4-yl sulfamate
OpenEye OEToolkits 1.6.1[2-chloro-4-[2-cyano-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate

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PDB entries

Showing all 1 items

PDB-2wd3:
Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors based on a Biphenyl Template

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