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- ChemComp-D8E: ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxym... -

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Basic information

EntryDatabase: PDB chemical components / ID: D8E
NameName: ~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
Synonyms: LIPID FRAGMENT

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Chemical information

Composition
Formula: C26H34FN5O6 / Number of atoms: 72 / Formula weight: 531.576 / Formal charge: 0
Others

6ffs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D8E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FFS
History
Create componentJan 9, 2018
Initial releaseFeb 21, 2018
Modify synonymsMar 1, 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

CACTVS 3.385CN1CCCC[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](Cc3ccc(F)cc3)C(=O)N[CH](CO)CCC1=O
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)NC2CCCCN(C(=O)CCC(NC(=O)C(NC2=O)Cc3ccc(cc3)F)CO)C

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SMILES CANONICAL

CACTVS 3.385CN1CCCC[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](CO)CCC1=O
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)N[C@H]2CCCCN(C(=O)CC[C@H](NC(=O)[C@@H](NC2=O)Cc3ccc(cc3)F)CO)C

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InChI

InChI 1.03InChI=1S/C26H34FN5O6/c1-16-13-22(31-38-16)26(37)29-20-5-3-4-12-32(2)23(34)11-10-19(15-33)28-25(36)21(30-24(20)35)14-17-6-8-18(27)9-7-17/h6-9,13,19-21,33H,3-5,10-12,14-15H2,1-2H3,(H,28,36)(H,29,37)(H,30,35)/t19-,20-,21-/m0/s1

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InChIKey

InChI 1.03NMKVYCKPYPCEGS-ACRUOGEOSA-N

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PDB entries

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PDB-6ffs:
Structure-based design and synthesis of macrocyclic human rhinovirus 3C protease inhibitors

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