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- ChemComp-C4D: 4,4'-Diaponeurosporene -

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Basic information

EntryDatabase: PDB chemical components / ID: C4D
NameName: 4,4'-Diaponeurosporene
Synonyms: (4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene

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Chemical information

Composition
Formula: C30H42 / Number of atoms: 72 / Formula weight: 402.654 / Formal charge: 0
Others

5v8k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V8K
History
Create componentAug 11, 2017
Initial releaseSep 6, 2017
Modify synonymsMar 13, 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

ACDLabs 12.01C(=[C@H]CC/C(C)=C/C=CC(\C)=C\C=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)C)(C)C
CACTVS 3.385CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C
OpenEye OEToolkits 2.0.6CC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C)C)C)C

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+

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InChIKey

InChI 1.03FPSYVUBUILNSRF-MQMKOTMBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene
OpenEye OEToolkits 2.0.6(4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaene

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PDB entries

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PDB-5v8k:
Homodimeric reaction center of H. modesticaldum

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