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- ChemComp-5VI: (2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5VI
NameName: (2S)-2-azanyl-3-[[(2S)-3-butanoyloxy-2-dec-9-enoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

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Chemical information

Composition
Formula: C20H36NO10P / Number of atoms: 68 / Formula weight: 481.474 / Formal charge: 0
Others

7v6y

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5VI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V6Y
History
Create componentAug 24, 2021
Initial releaseSep 22, 2021
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

CACTVS 3.385CCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCC=C
OpenEye OEToolkits 2.0.7CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=C

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SMILES CANONICAL

CACTVS 3.385CCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCC=C
OpenEye OEToolkits 2.0.7CCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCC=C

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InChI

InChI 1.03InChI=1S/C20H36NO10P/c1-3-5-6-7-8-9-10-12-19(23)31-16(13-28-18(22)11-4-2)14-29-32(26,27)30-15-17(21)20(24)25/h3,16-17H,1,4-15,21H2,2H3,(H,24,25)(H,26,27)/t16-,17-/m0/s1

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InChIKey

InChI 1.03QOQOJXXMIFYVDE-IRXDYDNUSA-N

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PDB entries

Showing all 1 items

PDB-7v6y:
Cryo-EM structure of Patched in lipid nanodisc - the wildtype, 3.5 angstrom (re-processed with dataset of 7dzq)

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