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- ChemComp-LXU: (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: LXU
NameName: (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

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Chemical information

Composition
Formula: C18H17N5OS / Number of atoms: 42 / Formula weight: 351.425 / Formal charge: 0
Others

8afd

Type: non-polymer / PDB classification: HETAIN / Three letter code: LXU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AFD
History
Create componentJul 18, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 9, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
OpenEye OEToolkits 2.0.7CC1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
OpenEye OEToolkits 2.0.7C[C@@]1(CCCc2c1c(c(s2)N)C#N)c3nc(no3)c4ccc(cc4)N

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InChI

InChI 1.06InChI=1S/C18H17N5OS/c1-18(8-2-3-13-14(18)12(9-19)15(21)25-13)17-22-16(23-24-17)10-4-6-11(20)7-5-10/h4-7H,2-3,8,20-21H2,1H3/t18-/m0/s1

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InChIKey

InChI 1.06OTYSTCZFARVMKT-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-8afd:
CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a

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