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- ChemComp-G6J: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropy... -

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Basic information

EntryDatabase: PDB chemical components / ID: G6J
NameName: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one

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Chemical information

Composition
Formula: C19H23F2N5O2 / Number of atoms: 51 / Formula weight: 391.415 / Formal charge: 0
Others

6dd4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G6J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DD4
History
Create componentMay 10, 2018
Initial releaseMay 23, 2018
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2CCC)CCC)cc(c3O)F
CACTVS 3.385CCCN1[CH](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 2.0.6CCCN1c2cnc(nc2N(C(C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F

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SMILES CANONICAL

CACTVS 3.385CCCN1[C@H](C)C(=O)N(CCC)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 2.0.6CCCN1c2cnc(nc2N([C@@H](C1=O)C)CCC)Nc3cc(c(c(c3)F)O)F

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InChI

InChI 1.03InChI=1S/C19H23F2N5O2/c1-4-6-25-11(3)18(28)26(7-5-2)15-10-22-19(24-17(15)25)23-12-8-13(20)16(27)14(21)9-12/h8-11,27H,4-7H2,1-3H3,(H,22,23,24)/t11-/m1/s1

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InChIKey

InChI 1.03OQSCAKQGDHBTSX-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5,8-dipropyl-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.6(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-5,8-dipropyl-7~{H}-pteridin-6-one

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PDB entries

Showing all 1 items

PDB-6dd4:
Crystal Structure of the Human vaccinia-related kinase bound to a N,N-dipropyl-dihydropteridine inhibitor

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