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- ChemComp-NS0: all-trans-1,2-dihydroneurosporene -

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Basic information

EntryDatabase: PDB chemical components / ID: NS0
NameName: all-trans-1,2-dihydroneurosporene

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Chemical information

Composition
Formula: C40H60 / Number of atoms: 100 / Formula weight: 540.904 / Formal charge: 0
Others

6et5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NS0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ET5
History
Create componentNov 13, 2017
Initial releaseApr 11, 2018
External linksUniChem / ChemSpider / LipidMaps / Nikkaji / PubChem / 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 3.385CC(C)CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
OpenEye OEToolkits 2.0.6CC(C)CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
OpenEye OEToolkits 2.0.6CC(C)CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)/C

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InChI

InChI 1.03InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19,21-22,25-31,34H,13-14,18,20,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

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InChIKey

InChI 1.03NHKJSVKSSGKUCH-XILUKMICSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(6~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,26-undecaene

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PDB entries

Showing all 1 items

PDB-6et5:
Reaction centre light harvesting complex 1 from Blc. virids

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