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- ChemComp-FCS: (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: FCS
NameName: (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

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Chemical information

Composition
Formula: C21H23F2N5O2 / Number of atoms: 53 / Formula weight: 415.436 / Formal charge: 0
Others

6cnx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FCS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CNX
History
Create componentMar 23, 2018
Initial releaseApr 4, 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 12.01n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F
CACTVS 3.385CC(C)CCN1[CH](C)C(=O)N(CC#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)CC#C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCN1[C@@H](C)C(=O)N(CC#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)CC#C

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InChI

InChI 1.03InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m0/s1

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InChIKey

InChI 1.03IHZPRIAIJQSUAF-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.6(7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-7-methyl-8-(3-methylbutyl)-5-prop-2-ynyl-7~{H}-pteridin-6-one

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PDB entries

Showing all 1 items

PDB-6cnx:
Crystal Structure of the Human vaccinia-related kinase 1 (VRK1) bound to an N-propynyl-N-isopentyl-dihydropteridin inhibitor

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