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- ChemComp-VRP: Myriocin -

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Basic information

EntryDatabase: PDB chemical components / ID: VRP
NameName: Myriocin
Synonyms: (2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid

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Chemical information

Composition
Formula: C21H39NO6 / Number of atoms: 67 / Formula weight: 401.537 / Formal charge: 0
Others

7k0q

Type: non-polymer / PDB classification: HETAIN / Three letter code: VRP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K0Q
History
Create componentSep 11, 2020
Initial releaseFeb 24, 2021
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(CCCC\C=C\CC(C(O)C(CO)(N)C(O)=O)O)CC(CCCCCC)=O
CACTVS 3.385CCCCCCC(=O)CCCCCCC=CC[CH](O)[CH](O)[C](N)(CO)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O
OpenEye OEToolkits 2.0.7CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O

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InChI

InChI 1.03InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1

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InChIKey

InChI 1.03ZZIKIHCNFWXKDY-GNTQXERDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4R,6E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
OpenEye OEToolkits 2.0.7(~{E},2~{S},3~{R},4~{R})-2-azanyl-2-(hydroxymethyl)-3,4-bis(oxidanyl)-14-oxidanylidene-icos-6-enoic acid

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PDB entries

Showing all 2 items

PDB-7k0l:
Human serine palmitoyltransferase complex SPTLC1/SPLTC2/ssSPTa, myriocin-bound

PDB-7k0q:
Human serine palmitoyltransferase complex SPTLC1/SPLTC2/ssSPTa/ORMDL3, myriocin-bound

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