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- ChemComp-3F1: N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3F1
NameName: N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide
Synonyms: N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide

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Chemical information

Composition
Formula: C21H21NO3S2 / Number of atoms: 48 / Formula weight: 399.526 / Formal charge: 0
Others

3acl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3F1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ACL
History
Create componentJan 18, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)N=S(C)c2ccc(cc2)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1

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InChIKey

InChI 1.03IMUPOWQOXOCVBN-AREMUKBSSA-N

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PDB entries

Showing all 1 items

PDB-3acl:
Crystal Structure of Human Pirin in complex with Triphenyl Compound

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