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- ChemComp-USF: 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: USF
NameName: 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one
Synonyms: 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one

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Chemical information

Composition
Formula: C27H29FN8O2 / Number of atoms: 67 / Formula weight: 516.57 / Formal charge: 0
Others

8cij

Type: non-polymer / PDB classification: HETAIN / Three letter code: USF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CIJ
History
Create componentFeb 10, 2023
Initial releaseAug 16, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)nn2CC1=O
OpenEye OEToolkits 2.0.7Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)Nc5cc6n(n5)CC(=O)N(CC6)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)nn2CC1=O
OpenEye OEToolkits 2.0.7Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)Nc5cc6n(n5)CC(=O)N(CC6)C(C)C

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InChI

InChI 1.06InChI=1S/C27H29FN8O2/c1-14(2)35-6-4-17-10-22(34-36(17)13-23(35)37)33-21-9-16-8-18(24(28)25(29)20(16)12-31-21)19-11-32-27-26(15(19)3)30-5-7-38-27/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,31,33,34)

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InChIKey

InChI 1.06JOMBGXFENCGRHG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cij:
CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one

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