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- ChemComp-YLQ: 3-[1-[2-(4-METHYLPHENOXY)ETHYL]BENZIMIDAZOL-2-YL]SULFANYLPROPANOI... -

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Basic information

EntryDatabase: PDB chemical components / ID: YLQ
NameName: 3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid

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Chemical information

Composition
Formula: C19H20N2O3S / Number of atoms: 45 / Formula weight: 356.439 / Formal charge: 0
Others

2ylq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YLQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YLQ
History
Create componentJun 4, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C(O)CCSc2nc1ccccc1n2CCOc3ccc(cc3)C
CACTVS 3.385Cc1ccc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(OCCn2c(SCCC(O)=O)nc3ccccc23)cc1
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)OCCn2c3ccccc3nc2SCCC(=O)O

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InChI

InChI 1.03InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-11-21-17-5-3-2-4-16(17)20-19(21)25-13-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)

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InChIKey

InChI 1.03KGCGDYADLNUQIH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-({1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}sulfanyl)propanoic acid
OpenEye OEToolkits 1.9.23-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylpropanoic acid

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PDB entries

Showing all 1 items

PDB-2ylq:
TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING

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