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- ChemComp-E88: (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: E88
NameName: (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid

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Chemical information

Composition
Formula: C20H23N5O2 / Number of atoms: 50 / Formula weight: 365.429 / Formal charge: 0
Others

6fuh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E88 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FUH
History
Create componentFeb 27, 2018
Initial releaseJun 6, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 3.385CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)O)Nc1nc2ccccc2c(n1)Nc3cccc(c3)CN

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)O)Nc1nc2ccccc2c(n1)Nc3cccc(c3)CN

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InChI

InChI 1.03InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1

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InChIKey

InChI 1.03SBAJWMCMBZQORT-KRWDZBQOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-6fuh:
Complement factor D in complex with the inhibitor (4-((3-(aminomethyl)phenyl)amino)quinazolin-2-yl)-L-valine

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