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- ChemComp-FTO: ~{tert}-butyl ~{N}-[(2~{S},3~{R},5~{R})-6-[[(2~{S})-1-[[(2~{S})-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: FTO
NameName: ~{tert}-butyl ~{N}-[(2~{S},3~{R},5~{R})-6-[[(2~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1- ...Name: ~{tert}-butyl ~{N}-[(2~{S},3~{R},5~{R})-6-[[(2~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate
Synonyms: L-685,458

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Chemical information

Composition
Formula: C39H52N4O6 / Number of atoms: 101 / Formula weight: 672.853 / Formal charge: 0
Others

7c9i

BOC

GWO

LEU

NFA

Type: peptide-like / PDB classification: HETAIN / Three letter code: FTO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C9I / Subcomponent: BOC, GWO, LEU, NFA
History
Create componentJun 15, 2020
Modify subcomponent listSep 30, 2020
Modify coordinatesSep 30, 2020
Modify synonymsSep 30, 2020
Initial releaseJan 27, 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

CACTVS 3.385CC(C)C[CH](NC(=O)[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc2ccccc2)C[C@H]([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1

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InChIKey

InChI 1.03MURCDOXDAHPNRQ-ZJKZPDEISA-N

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PDB entries

Showing all 3 items

PDB-7c9i:
Human gamma-secretase in complex with small molecule L-685,458

PDB-7d8x:
CryoEM structure of human gamma-secretase in complex with E2012 and L685458

PDB-9k93:
Cryo-EM structure of human signal peptide peptidase like 2A (SPPL2a) in complex with L685,458

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