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- ChemComp-RTJ: (7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino... -

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Basic information

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

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Chemical information

Composition
Formula: C20H19F2N5O2 / Number of atoms: 48 / Formula weight: 399.394 / Formal charge: 0
Others

6vxu

Type: non-polymer / PDB classification: HETAIN / Three letter code: RTJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VXU
History
Create componentFeb 25, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01c4(F)c(O)c(cc(Nc1nc2c(cn1)N(CC#C)C(=O)C(C)N2CC3CC3)c4)F
CACTVS 3.385C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O
OpenEye OEToolkits 2.0.7CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C

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InChI

InChI 1.03InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m1/s1

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InChIKey

InChI 1.03VCABIQKTZQAYKL-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7R)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits 2.0.7(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-(cyclopropylmethyl)-7-methyl-5-prop-2-ynyl-7~{H}-pteridin-6-one

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PDB entries

Showing all 1 items

PDB-6vxu:
Structure of Human Vaccinia-related Kinase 1 (VRK1) bound to ACH471

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