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- ChemComp-MYB: Decarboxylated Myriocin -

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Basic information

EntryDatabase: PDB chemical components / ID: MYB
NameName: Decarboxylated Myriocin

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Chemical information

Composition
Formula: C20H39NO4 / Number of atoms: 64 / Formula weight: 357.528 / Formal charge: 0
Others

4bg3
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: MYB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BG3
History
Create componentMar 22, 2013
Initial releaseSep 4, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01O=C(CCCCCC)CCCCCC/C=C/CC(O)C(O)C(N)CO
CACTVS 3.385CCCCCCC(=O)CCCCCCC=CC[CH](O)[CH](O)[CH](N)CO
OpenEye OEToolkits 1.9.2CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)N)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@H](N)CO
OpenEye OEToolkits 1.9.2CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@H](CO)N)O)O

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InChI

InChI 1.03InChI=1S/C20H39NO4/c1-2-3-4-10-13-17(23)14-11-8-6-5-7-9-12-15-19(24)20(25)18(21)16-22/h9,12,18-20,22,24-25H,2-8,10-11,13-16,21H2,1H3/b12-9+/t18-,19+,20+/m0/s1

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InChIKey

InChI 1.03NXVWIVNGDXWOCH-INRCJLNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(14E,17R,18R,19S)-19-amino-17,18,20-trihydroxyicos-14-en-7-one
OpenEye OEToolkits 1.9.2(E,17R,18R,19S)-19-azanyl-17,18,20-tris(oxidanyl)icos-14-en-7-one

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PDB entries

Showing all 1 items

PDB-4bmk:
Serine Palmitoyltransferase K265A from S. paucimobilis with bound PLP- Myriocin Aldimine

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