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

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Basic information

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

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Chemical information

Composition
Formula: C30H37N9O2S / Number of atoms: 79 / Formula weight: 587.739 / Formal charge: 0
Others

8afb

Type: non-polymer / PDB classification: HETAIN / Three letter code: LXD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AFB
History
Create componentJul 18, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 9, 2022
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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)CCN1c2cc(cc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C
OpenEye OEToolkits 2.0.7CC1CN(CCN1c2cc(cc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C)N6CCN(CC6)C(=O)C=C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C
OpenEye OEToolkits 2.0.7C[C@H]1CN(CCN1c2cc(cc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C)N6CCN(CC6)C(=O)C=C)C

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InChI

InChI 1.06InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1

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InChIKey

InChI 1.06CKAMBYUZKWQCKJ-ADSBAMQRSA-N

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PDB entries

Showing all 1 items

PDB-8afb:
CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474)

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