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- ChemComp-LR4: (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: LR4
NameName: (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Synonyms: (4S)-2-azanyl-4-[3-[6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

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Chemical information

Composition
Formula: C23H27N7OS / Number of atoms: 59 / Formula weight: 449.572 / Formal charge: 0
Others

8azr

Type: non-polymer / PDB classification: HETAIN / Three letter code: LR4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AZR
History
Create componentSep 12, 2022
Initial releaseJun 7, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 3.1.0.0CC1CN(CCN1c2cccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C)CCN1c2cccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45
OpenEye OEToolkits 3.1.0.0C[C@H]1CN(CCN1c2cccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)C

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InChI

InChI 1.06InChI=1S/C23H27N7OS/c1-14-13-29(3)10-11-30(14)18-8-4-6-16(26-18)21-27-22(31-28-21)23(2)9-5-7-17-19(23)15(12-24)20(25)32-17/h4,6,8,14H,5,7,9-11,13,25H2,1-3H3/t14-,23-/m0/s1

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InChIKey

InChI 1.06YZNVUBRDUJUVPB-PSLXWICFSA-N

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PDB entries

Showing all 1 items

PDB-8azr:
KRAS in complex with precursor 1

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