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- ChemComp-CWH: [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dime... -

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Basic information

EntryDatabase: PDB chemical components / ID: CWH
NameName: [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth
Synonyms: LC-KA05

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Chemical information

Composition
Formula: C27H49NO8 / Number of atoms: 85 / Formula weight: 515.68 / Formal charge: 0
Others

6f7l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F7L
History
Create componentDec 11, 2017
Initial releaseSep 19, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH](CCNC(=O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[CH]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O
OpenEye OEToolkits 2.0.6CC1C(OC(C(C1=O)C)O)CC(CCC(C)CCC(CCC(C)CCNC(=O)C(C)O)O)OC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O)CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@@H](C)C(=O)[C@@H]1C)OC(C)=O
OpenEye OEToolkits 2.0.6C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C@H](CC[C@H](C)CC[C@@H](CC[C@H](C)CCNC(=O)[C@H](C)O)O)OC(=O)C

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InChI

InChI 1.03InChI=1S/C27H49NO8/c1-16(7-10-22(31)11-8-17(2)13-14-28-26(33)20(5)29)9-12-23(35-21(6)30)15-24-18(3)25(32)19(4)27(34)36-24/h16-20,22-24,27,29,31,34H,7-15H2,1-6H3,(H,28,33)/t16-,17+,18-,19+,20+,22+,23+,24-,27+/m1/s1

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InChIKey

InChI 1.03OEJUFLVQZDMQAY-BVGDNXMFSA-N

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PDB entries

Showing all 2 items

PDB-6f7l:
Crystal structure of LkcE R326Q mutant in complex with its substrate

PDB-6f7v:
Crystal structure of LkcE E64Q mutant in complex with LC-KA05

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