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- ChemComp-3N4: naphtho[2,1-b]thiophen-1-ylacetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 3N4
NameName: naphtho[2,1-b]thiophen-1-ylacetic acid

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Chemical information

Composition
Formula: C14H10O2S / Number of atoms: 27 / Formula weight: 242.293 / Formal charge: 0
Others

3n49

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3N4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3N49
History
Create componentMay 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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)Cc1c3c(sc1)ccc2ccccc23
CACTVS 3.370OC(=O)Cc1csc2ccc3ccccc3c12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)Cc1csc2ccc3ccccc3c12
OpenEye OEToolkits 1.7.0c1ccc2c(c1)ccc3c2c(cs3)CC(=O)O

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InChI

InChI 1.03InChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)

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InChIKey

InChI 1.03SGZIYCCHNHOYKN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01naphtho[2,1-b]thiophen-1-ylacetic acid
OpenEye OEToolkits 1.7.02-benzo[e][1]benzothiol-1-ylethanoic acid

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PDB entries

Showing all 1 items

PDB-3n49:
Human FPPS COMPLEX WITH NOV_292

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