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- ChemComp-U57: (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: U57
NameName: (2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol

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Chemical information

Composition
Formula: C14H20FN5O / Number of atoms: 41 / Formula weight: 293.34 / Formal charge: 0
Others

6wml

Type: non-polymer / PDB classification: HETAIN / Three letter code: U57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WML
History
Create componentApr 22, 2020
Initial releaseFeb 3, 2021
External linksUniChem / ChemSpider / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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(CC)CC(CO)(C)Nc2c1c(cc(cn1)F)nc(n2)N
CACTVS 3.385CCCC[C](C)(CO)Nc1nc(N)nc2cc(F)cnc12
OpenEye OEToolkits 2.0.7CCCCC(C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N

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SMILES CANONICAL

CACTVS 3.385CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12
OpenEye OEToolkits 2.0.7CCCC[C@](C)(CO)Nc1c2c(cc(cn2)F)nc(n1)N

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InChI

InChI 1.03InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1

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InChIKey

InChI 1.03HTCJUBZBSJQWBW-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol
OpenEye OEToolkits 2.0.7(2~{R})-2-[(2-azanyl-7-fluoranyl-pyrido[3,2-d]pyrimidin-4-yl)amino]-2-methyl-hexan-1-ol

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PDB entries

Showing all 1 items

PDB-6wml:
Human TLR8 bound to the potent agonist, GS-9688 (Selgantolimod)

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