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- ChemComp-LT1: (3-chloropropyl)benzene -

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Basic information

EntryDatabase: PDB chemical components / ID: LT1
NameName: (3-chloropropyl)benzene

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Chemical information

Composition
Formula: C9H11Cl / Number of atoms: 21 / Formula weight: 154.637 / Formal charge: 0
Others

4g53
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LT1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4G53
History
Create componentFeb 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / CompTox / NMRShiftDB / Nikkaji / 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 10.04ClCCCc1ccccc1
CACTVS 3.341ClCCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCCl

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SMILES CANONICAL

CACTVS 3.341ClCCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCCl

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InChI

InChI 1.03InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

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InChIKey

InChI 1.03XZBXAYCCBFTQHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3-chloropropyl)benzene
OpenEye OEToolkits 1.5.03-chloropropylbenzene

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PDB entries

Showing all 1 items

PDB-3g53:
Ligand migration and cavities within scapharca dimeric hemoglobin: wild type with co bound to heme and chloropropyl benzene bound to the XE4 cavity

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