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- ChemComp-C3U: 1-chloranyl-2-methyl-benzene -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: C3U
NameName: 1-chloranyl-2-methyl-benzene / Synonyms: 1-Chloro-2-methylbenzene

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Chemical information

Composition
Formula: C7H7Cl / Number of atoms: 15 / Formula weight: 126.583 / Formal charge: 0
Others

6js3
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JS3
History
Create componentApr 10, 2019
Modify synonymsMar 1, 2021
Initial releaseJun 22, 2022
External linksUniChem / ChemSpider / Brenda / 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

CACTVS 3.385Cc1ccccc1Cl
OpenEye OEToolkits 2.0.6Cc1ccccc1Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1Cl
OpenEye OEToolkits 2.0.6Cc1ccccc1Cl

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InChI

InChI 1.03InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

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InChIKey

InChI 1.03IBSQPLPBRSHTTG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7v44:
Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with meta-chlorotoluene.

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