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- ChemComp-VYN: 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chlo... -

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Basic information

EntryDatabase: PDB chemical components / ID: VYN
NameName: 8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one

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Chemical information

Composition
Formula: C26H29ClN6O3 / Number of atoms: 65 / Formula weight: 509 / Formal charge: 0
Others

8qlr

Type: non-polymer / PDB classification: HETAIN / Three letter code: VYN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QLR
History
Create componentSep 20, 2023
Initial releaseNov 8, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NC(CO)CO)nc4N(CCCCN)C3=O
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC(CO)CO

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SMILES CANONICAL

CACTVS 3.385Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NC(CO)CO)nc4N(CCCCN)C3=O
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC(CO)CO

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InChI

InChI 1.06InChI=1S/C26H29ClN6O3/c1-16-5-4-6-23(30-16)17-7-8-20(22(27)12-17)21-11-18-13-29-26(31-19(14-34)15-35)32-24(18)33(25(21)36)10-3-2-9-28/h4-8,11-13,19,34-35H,2-3,9-10,14-15,28H2,1H3,(H,29,31,32)

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InChIKey

InChI 1.06PIJSEUOSRTYUJM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8qlr:
Human MST3 (STK24) kinase in complex with inhibitor MR24

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