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- ChemComp-F8L: [(2Z,6E,10E,14Z,18E,22Z,26Z)-3,7,11,15,19,23,27,31,35,39-decameth... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: F8L
NameName: [(2Z,6E,10E,14Z,18E,22Z,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl] hydrogen phosphate

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Chemical information

Composition
Formula: C55H91O8P / Number of atoms: 155 / Formula weight: 911.28 / Formal charge: 0
Others

7bvc

Type: non-polymer / PDB classification: HETAIN / Three letter code: F8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BVC
History
Create componentApr 14, 2020
Initial releaseApr 29, 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

CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OC1C(C(C(O1)CO)O)O)C)C)C)C)C)C)C)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO[P](O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CC(=CCCC(=CCCC(=CCC/C(=C\CC/C(=C\CC/C(=C/CC/C(=C\CC/C(=C/CC/C(=C/CC/C(=C\COP(=O)(O)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)/C)/C)/C)/C)/C)/C)/C)C)C)C

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InChI

InChI 1.03InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23?,44-25?,45-27-,46-29-,47-31+,48-33-,49-35+,50-37+,51-39-/t52-,53-,54+,55+/m1/s1

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InChIKey

InChI 1.03YRIPSPRNAZBQAG-KAKITAEPSA-N

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PDB entries

Showing all 3 items

PDB-7bvc:
Cryo-EM structure of Mycobacterium smegmatis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with ethambutol

PDB-7bvg:
Cryo-EM structure of Mycobacterium smegmatis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with di-arabinose.

PDB-7bwr:
Mycobacterium smegmatis arabinosyltransferase complex EmbB2-AcpM2 in substrate DPA bound asymmetric "active state"

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