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- ChemComp-WYU: (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: WYU
NameName: (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

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Chemical information

Composition
Formula: C22H26N8OS / Number of atoms: 58 / Formula weight: 450.56 / Formal charge: 0
Others

8qug

Type: non-polymer / PDB classification: HETAIN / Three letter code: WYU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QUG
History
Create componentOct 17, 2023
Initial releaseDec 6, 2023
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

CACTVS 3.385C[CH]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 2.0.7CC1CNCCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CNCCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 2.0.7C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C

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InChI

InChI 1.06InChI=1S/C22H26N8OS/c1-13-12-25-8-4-10-30(13)21-26-9-6-15(27-21)19-28-20(31-29-19)22(2)7-3-5-16-17(22)14(11-23)18(24)32-16/h6,9,13,25H,3-5,7-8,10,12,24H2,1-2H3/t13-,22-/m0/s1

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InChIKey

InChI 1.06ITTALXOYNGAVCQ-XMHCIUCPSA-N

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PDB entries

Showing all 2 items

PDB-8qug:
KRAS-G12C in Complex with Compound 1

PDB-9iay:
Structure of 10 in complex with GDP-KRAS

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