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- ChemComp-3V4: (+)-3-carene -

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Basic information

EntryDatabase: PDB chemical components / ID: 3V4
NameName: (+)-3-carene / Synonyms: (1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene

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Chemical information

Composition
Formula: C10H16 / Number of atoms: 26 / Formula weight: 136.234 / Formal charge: 0
Others

4rrt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3V4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RRT
History
Create componentNov 11, 2014
Initial releaseJan 28, 2015
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEBI / CompTox / HMDB / KEGG_Ligand / LipidMaps / NMRShiftDB / Nikkaji / PubChem / Rhea / 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 12.01C1(=CCC2C(C1)C2(C)C)C
CACTVS 3.385CC1=CC[CH]2[CH](C1)C2(C)C
OpenEye OEToolkits 1.7.6CC1=CCC2C(C1)C2(C)C

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SMILES CANONICAL

CACTVS 3.385CC1=CC[C@H]2[C@@H](C1)C2(C)C
OpenEye OEToolkits 1.7.6CC1=CC[C@H]2[C@@H](C1)C2(C)C

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InChI

InChI 1.03InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1

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InChIKey

InChI 1.03BQOFWKZOCNGFEC-DTWKUNHWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
OpenEye OEToolkits 1.7.6(1S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-3-ene

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PDB entries

Showing all 1 items

PDB-4rrt:
Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with (+)-3-carene

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