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- ChemComp-L6I: (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: L6I
NameName: (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid

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Chemical information

Composition
Formula: C28H30N4O6S / Number of atoms: 69 / Formula weight: 550.626 / Formal charge: 0
Others

5fnu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FNU
History
Create componentNov 17, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / SureChEMBL / ZINC / 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 3.385COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1CN2CC(Oc3ccccc3S2(=O)=O)C)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1CN2C[C@H](Oc3ccccc3S2(=O)=O)C)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C

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InChI

InChI 1.03InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1

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InChIKey

InChI 1.03ZDNGJXBUEQNFBQ-GCJKJVERSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5fnu:
Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor.

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