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- ChemComp-1JE: [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1JE
NameName: [(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid

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Chemical information

Composition
Formula: C16H17Cl2NO3 / Number of atoms: 39 / Formula weight: 342.217 / Formal charge: 0
Others

4j02

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1JE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J02
History
Create componentFeb 15, 2013
Initial releaseApr 17, 2013
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
CACTVS 3.370CCC[C]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
OpenEye OEToolkits 1.7.6CCCC1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O

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SMILES CANONICAL

CACTVS 3.370CCC[C@]1(CC(O)=O)OCCc2c1[nH]c3c(Cl)ccc(Cl)c23
OpenEye OEToolkits 1.7.6CCC[C@]1(c2c(c3c(ccc(c3[nH]2)Cl)Cl)CCO1)CC(=O)O

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InChI

InChI 1.03InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1

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InChIKey

InChI 1.03DKHFCUNJXIAWGU-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
OpenEye OEToolkits 1.7.62-[(1R)-5,8-bis(chloranyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4j02:
Crystal structure of hcv ns5b polymerase in complex with [(1R)-5,8-DICHLORO-1-PROPYL-1,3,4,9-TETRAHYDROPYRANO[3,4-B]INDOL-1-YL]ACETIC ACID

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