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- ChemComp-V2A: neoseptin 3 -

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Basic information

EntryDatabase: PDB chemical components / ID: V2A
NameName: neoseptin 3
Synonyms: tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate

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Chemical information

Composition
Formula: C29H34N2O4 / Number of atoms: 69 / Formula weight: 474.591 / Formal charge: 0
Others

5ijc

Type: non-polymer / PDB classification: HETAIN / Three letter code: V2A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IJC
History
Create componentJun 17, 2020
Initial releaseJul 1, 2020
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

ACDLabs 12.01C(c1ccccc1)CC(C(OC(C)(C)C)=O)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
CACTVS 3.385CC(C)(C)OC(=O)[CH](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N

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InChI

InChI 1.03InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1

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InChIKey

InChI 1.03OACODUCFPHHCIH-SANMLTNESA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl (2S)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzene-1-carbonyl}amino)-4-phenylbutanoate
OpenEye OEToolkits 2.0.7~{tert}-butyl (2~{S})-2-[[4-azanyl-3-[2-(4-hydroxyphenyl)ethyl]phenyl]carbonylamino]-4-phenyl-butanoate

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PDB entries

Showing all 1 items

PDB-5ijc:
The crystal structure of mouse TLR4/MD-2/neoseptin-3 complex

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