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- ChemComp-LQK: (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: LQK
NameName: (1~{S},2~{R})-2-[[(1~{S})-1-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]-5-(2-hydroxyethyloxy)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]cyclobutane-1-carboxamide

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Chemical information

Composition
Formula: C26H27N3O6 / Number of atoms: 62 / Formula weight: 477.509 / Formal charge: 0
Others

6sp4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LQK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SP4
History
Create componentAug 30, 2019
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / BindingDB / 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 3.385NC(=O)[CH]1CC[CH]1C(=O)N2CCc3c(OCCO)cccc3[CH]2CN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)CC3c4cccc(c4CCN3C(=O)C5CCC5C(=O)N)OCCO

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@H]1CC[C@H]1C(=O)N2CCc3c(OCCO)cccc3[C@H]2CN4C(=O)c5ccccc5C4=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)N(C2=O)C[C@@H]3c4cccc(c4CCN3C(=O)[C@@H]5CC[C@@H]5C(=O)N)OCCO

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InChI

InChI 1.03InChI=1S/C26H27N3O6/c27-23(31)17-8-9-20(17)24(32)28-11-10-16-15(6-3-7-22(16)35-13-12-30)21(28)14-29-25(33)18-4-1-2-5-19(18)26(29)34/h1-7,17,20-21,30H,8-14H2,(H2,27,31)/t17-,20+,21+/m0/s1

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InChIKey

InChI 1.03XWMQKSXJPOIISN-IOMROCGXSA-N

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PDB entries

Showing all 1 items

PDB-6sp4:
KEAP1 IN COMPLEX WITH COMPOUND 23

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