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- ChemComp-HND: (4S)-nonane-1,4-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: HND
NameName: (4S)-nonane-1,4-diol

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Chemical information

Composition
Formula: C9H20O2 / Number of atoms: 31 / Formula weight: 160.254 / Formal charge: 0
Others

2kar

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HND / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2KAR
History
Create componentApr 30, 2009
Modify descriptorJun 4, 2011
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 10.04OCCCC(O)CCCCC
CACTVS 3.341CCCCC[CH](O)CCCO
OpenEye OEToolkits 1.5.0CCCCCC(CCCO)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@H](O)CCCO
OpenEye OEToolkits 1.5.0CCCCC[C@@H](CCCO)O

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InChI

InChI 1.03InChI=1S/C9H20O2/c1-2-3-4-6-9(11)7-5-8-10/h9-11H,2-8H2,1H3/t9-/m0/s1

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InChIKey

InChI 1.03BBKPDHOKNRMWQN-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S)-nonane-1,4-diol
OpenEye OEToolkits 1.5.0(4S)-nonane-1,4-diol

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PDB entries

Showing all 4 items

PDB-2kar:
HNE-dG adduct mismatched with dA in acidic solution

PDB-2kas:
HNE-dG adduct mismatched with dA in basic solution

PDB-2lbi:
N2-dG:N2-dG interstrand cross-link induced by trans-4-hydroxynonenal

PDB-2lg3:
Structure of the duplex containing HNE derived (6S,8R,11S) gamma-HO-PdG when placed opposite dT

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