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- ChemComp-7DZ: (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DZ
NameName: (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
Synonyms: BI-D1870

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Chemical information

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

5tkx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TKX
History
Create componentOct 13, 2016
Modify synonymsOct 13, 2016
Initial releaseNov 2, 2016
Modify synonymsJun 5, 2020
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 12.01CN3c1c(nc(nc1)Nc2cc(c(c(c2)F)O)F)N(CCC(C)C)C(C3=O)C
CACTVS 3.385CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 2.0.6CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCN1[C@@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 2.0.6C[C@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C

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InChI

InChI 1.03InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m0/s1

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InChIKey

InChI 1.03DTEKTGDVSARYDS-NSHDSACASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 3 items

PDB-5ut1:
JAK2 JH2 in complex with BI-D1870

PDB-5uu1:
Crystal Structure of Human Vaccinia-related kinase 2 (VRK-2) bound to BI-D1870

PDB-5uvf:
Crystal Structure of the Human vaccinia-related kinase bound to BI-D1870

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