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- ChemComp-E85: 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: E85
NameName: 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

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Chemical information

Composition
Formula: C18H17N7O / Number of atoms: 43 / Formula weight: 347.374 / Formal charge: 0
Others

6fug

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FUG
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 3.385NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN

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SMILES CANONICAL

CACTVS 3.385NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN

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InChI

InChI 1.03InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)

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InChIKey

InChI 1.03OUMZUIUUJCKLOT-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

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PDB entries

Showing all 1 items

PDB-6fug:
Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol

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