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- ChemComp-T25: (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: T25
NameName: (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
Synonyms: 12R,13S-epoxy-9(Z)-octadecenoic acid

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Chemical information

Composition
Formula: C18H32O3 / Number of atoms: 53 / Formula weight: 296.445 / Formal charge: 0
Others

2rcl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T25 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RCL
History
Create componentOct 10, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04O=C(O)CCCCCCC/C=C\CC1OC1CCCCC
CACTVS 3.341CCCCC[CH]1O[CH]1CC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCC1C(O1)CC=CCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@H]1[C@H](O1)C\C=C/CCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-/t16-,17+/m0/s1

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InChIKey

InChI 1.03CCPPLLJZDQAOHD-BEBBCNLGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
OpenEye OEToolkits 1.5.0(Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid

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PDB entries

Showing all 3 items

PDB-2rcl:
Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase (AOS, cytochrome P450 74A, CYP74A) Complexed with 12R,13S-Vernolic Acid at 2.4 A resolution

PDB-3dsk:
Crystal Structure of Arabidopsis thaliana Allene Oxide Synthase variant (F137L) (At-AOS(F137L), Cytochrome P450 74A, CYP74A) Complexed with 12R,13S-Vernolic Acid at 1.55 A Resolution

PDB-4cq6:
The crystal structure of the allene oxide cyclase 2 from Arabidopsis thaliana with bound inhibitor - vernolic acid

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